Hello: program nVradii.alpha at line 595 in source nVradii.c, Hello: which was compiled on Dec 18 1996 at 18:34:09. [Default Double] -output_format = 0.000000 [New Double ] -method = 4.000000 [Default Double] -surf_thresh = 0.000000 [New String ] -weed_level = sHA [New String ] -types_file = sets_pdbs/1.66_Ox.ad [GetEnvAndJoin ] No expansion of sets_pdbs/1.66_Ox.ad [New String ] -res_file = sets_pdbs/Typeset3.rd [GetEnvAndJoin ] No expansion of sets_pdbs/Typeset3.rd [New String ] -pdb_dir = pdbs/nmr/ [T/F Option ] -debug = 0 Reading types file sets_pdbs/1.66_Ox.ad Reading residue definitions file sets_pdbs/Typeset3.rd will analyze the 1795 pdb files (longest filename 13 characters) 1aab-m1.pdb 1aab-m10.pdb 1aab-m11.pdb 1aab-m12.pdb 1aab-m13.pdb 1aab-m14.pdb 1aab-m15.pdb 1aab-m16.pdb 1aab-m17.pdb 1aab-m18.pdb 1aab-m19.pdb 1aab-m2.pdb 1aab-m20.pdb 1aab-m21.pdb 1aab-m22.pdb 1aab-m23.pdb 1aab-m24.pdb 1aab-m25.pdb 1aab-m26.pdb 1aab-m27.pdb 1aab-m28.pdb 1aab-m29.pdb 1aab-m3.pdb 1aab-m30.pdb 1aab-m31.pdb 1aab-m32.pdb 1aab-m33.pdb 1aab-m4.pdb 1aab-m5.pdb 1aab-m6.pdb 1aab-m7.pdb 1aab-m8.pdb 1aab-m9.pdb 1aaf-m1.pdb 1aaf-m10.pdb 1aaf-m11.pdb 1aaf-m12.pdb 1aaf-m13.pdb 1aaf-m14.pdb 1aaf-m15.pdb 1aaf-m16.pdb 1aaf-m17.pdb 1aaf-m18.pdb 1aaf-m19.pdb 1aaf-m2.pdb 1aaf-m20.pdb 1aaf-m3.pdb 1aaf-m4.pdb 1aaf-m5.pdb 1aaf-m6.pdb 1aaf-m7.pdb 1aaf-m8.pdb 1aaf-m9.pdb 1aca-m1.pdb 1aca-m10.pdb 1aca-m11.pdb 1aca-m12.pdb 1aca-m13.pdb 1aca-m14.pdb 1aca-m15.pdb 1aca-m16.pdb 1aca-m17.pdb 1aca-m18.pdb 1aca-m19.pdb 1aca-m2.pdb 1aca-m20.pdb 1aca-m3.pdb 1aca-m4.pdb 1aca-m5.pdb 1aca-m6.pdb 1aca-m7.pdb 1aca-m8.pdb 1aca-m9.pdb 1acp-m1.pdb 1acp-m2.pdb 1afp-m1.pdb 1afp-m10.pdb 1afp-m11.pdb 1afp-m12.pdb 1afp-m13.pdb 1afp-m14.pdb 1afp-m15.pdb 1afp-m16.pdb 1afp-m17.pdb 1afp-m18.pdb 1afp-m19.pdb 1afp-m2.pdb 1afp-m20.pdb 1afp-m21.pdb 1afp-m22.pdb 1afp-m23.pdb 1afp-m24.pdb 1afp-m25.pdb 1afp-m26.pdb 1afp-m27.pdb 1afp-m28.pdb 1afp-m29.pdb 1afp-m3.pdb 1afp-m30.pdb 1afp-m31.pdb 1afp-m32.pdb 1afp-m33.pdb 1afp-m34.pdb 1afp-m35.pdb 1afp-m36.pdb 1afp-m37.pdb 1afp-m38.pdb 1afp-m39.pdb 1afp-m4.pdb 1afp-m40.pdb 1afp-m5.pdb 1afp-m6.pdb 1afp-m7.pdb 1afp-m8.pdb 1afp-m9.pdb 1ahd-m1.pdb 1ahd-m10.pdb 1ahd-m11.pdb 1ahd-m12.pdb 1ahd-m13.pdb 1ahd-m14.pdb 1ahd-m15.pdb 1ahd-m16.pdb 1ahd-m2.pdb 1ahd-m3.pdb 1ahd-m4.pdb 1ahd-m5.pdb 1ahd-m6.pdb 1ahd-m7.pdb 1ahd-m8.pdb 1ahd-m9.pdb 1ale-m1.pdb 1ale-m2.pdb 1ale-m3.pdb 1ale-m4.pdb 1ale-m5.pdb 1alf-m1.pdb 1alf-m2.pdb 1alf-m3.pdb 1alf-m4.pdb 1alf-m5.pdb 1bbo-m1.pdb 1bbo-m10.pdb 1bbo-m11.pdb 1bbo-m12.pdb 1bbo-m13.pdb 1bbo-m14.pdb 1bbo-m15.pdb 1bbo-m16.pdb 1bbo-m17.pdb 1bbo-m18.pdb 1bbo-m19.pdb 1bbo-m2.pdb 1bbo-m20.pdb 1bbo-m21.pdb 1bbo-m22.pdb 1bbo-m23.pdb 1bbo-m24.pdb 1bbo-m25.pdb 1bbo-m26.pdb 1bbo-m27.pdb 1bbo-m28.pdb 1bbo-m29.pdb 1bbo-m3.pdb 1bbo-m30.pdb 1bbo-m31.pdb 1bbo-m32.pdb 1bbo-m33.pdb 1bbo-m34.pdb 1bbo-m35.pdb 1bbo-m36.pdb 1bbo-m37.pdb 1bbo-m38.pdb 1bbo-m39.pdb 1bbo-m4.pdb 1bbo-m40.pdb 1bbo-m41.pdb 1bbo-m42.pdb 1bbo-m43.pdb 1bbo-m44.pdb 1bbo-m45.pdb 1bbo-m46.pdb 1bbo-m47.pdb 1bbo-m48.pdb 1bbo-m49.pdb 1bbo-m5.pdb 1bbo-m50.pdb 1bbo-m51.pdb 1bbo-m52.pdb 1bbo-m53.pdb 1bbo-m54.pdb 1bbo-m55.pdb 1bbo-m56.pdb 1bbo-m57.pdb 1bbo-m58.pdb 1bbo-m59.pdb 1bbo-m6.pdb 1bbo-m60.pdb 1bbo-m7.pdb 1bbo-m8.pdb 1bbo-m9.pdb 1bus-m1.pdb 1bus-m2.pdb 1bus-m3.pdb 1bus-m4.pdb 1bus-m5.pdb 1bw3-m1.pdb 1bw3-m10.pdb 1bw3-m11.pdb 1bw3-m12.pdb 1bw3-m13.pdb 1bw3-m14.pdb 1bw3-m15.pdb 1bw3-m16.pdb 1bw3-m17.pdb 1bw3-m18.pdb 1bw3-m19.pdb 1bw3-m2.pdb 1bw3-m20.pdb 1bw3-m3.pdb 1bw3-m4.pdb 1bw3-m5.pdb 1bw3-m6.pdb 1bw3-m7.pdb 1bw3-m8.pdb 1bw3-m9.pdb 1bw4-m1.pdb 1bw4-m10.pdb 1bw4-m11.pdb 1bw4-m12.pdb 1bw4-m13.pdb 1bw4-m14.pdb 1bw4-m15.pdb 1bw4-m16.pdb 1bw4-m17.pdb 1bw4-m18.pdb 1bw4-m19.pdb 1bw4-m2.pdb 1bw4-m20.pdb 1bw4-m3.pdb 1bw4-m4.pdb 1bw4-m5.pdb 1bw4-m6.pdb 1bw4-m7.pdb 1bw4-m8.pdb 1bw4-m9.pdb 1cdb-m1.pdb 1cdb-m10.pdb 1cdb-m11.pdb 1cdb-m12.pdb 1cdb-m13.pdb 1cdb-m14.pdb 1cdb-m15.pdb 1cdb-m16.pdb 1cdb-m17.pdb 1cdb-m18.pdb 1cdb-m2.pdb 1cdb-m3.pdb 1cdb-m4.pdb 1cdb-m5.pdb 1cdb-m6.pdb 1cdb-m7.pdb 1cdb-m8.pdb 1cdb-m9.pdb 1cdn-m1.pdb 1cdn-m10.pdb 1cdn-m11.pdb 1cdn-m12.pdb 1cdn-m13.pdb 1cdn-m14.pdb 1cdn-m15.pdb 1cdn-m16.pdb 1cdn-m17.pdb 1cdn-m18.pdb 1cdn-m19.pdb 1cdn-m2.pdb 1cdn-m20.pdb 1cdn-m21.pdb 1cdn-m22.pdb 1cdn-m23.pdb 1cdn-m24.pdb 1cdn-m3.pdb 1cdn-m4.pdb 1cdn-m5.pdb 1cdn-m6.pdb 1cdn-m7.pdb 1cdn-m8.pdb 1cdn-m9.pdb 1cis-m1.pdb 1cis-m10.pdb 1cis-m11.pdb 1cis-m12.pdb 1cis-m13.pdb 1cis-m14.pdb 1cis-m15.pdb 1cis-m2.pdb 1cis-m3.pdb 1cis-m4.pdb 1cis-m5.pdb 1cis-m6.pdb 1cis-m7.pdb 1cis-m8.pdb 1cis-m9.pdb 1clb-m1.pdb 1clb-m10.pdb 1clb-m11.pdb 1clb-m12.pdb 1clb-m13.pdb 1clb-m14.pdb 1clb-m15.pdb 1clb-m16.pdb 1clb-m17.pdb 1clb-m18.pdb 1clb-m19.pdb 1clb-m2.pdb 1clb-m20.pdb 1clb-m21.pdb 1clb-m22.pdb 1clb-m23.pdb 1clb-m24.pdb 1clb-m25.pdb 1clb-m26.pdb 1clb-m27.pdb 1clb-m28.pdb 1clb-m29.pdb 1clb-m3.pdb 1clb-m30.pdb 1clb-m31.pdb 1clb-m32.pdb 1clb-m33.pdb 1clb-m4.pdb 1clb-m5.pdb 1clb-m6.pdb 1clb-m7.pdb 1clb-m8.pdb 1clb-m9.pdb 1crp-m1.pdb 1crp-m10.pdb 1crp-m11.pdb 1crp-m12.pdb 1crp-m13.pdb 1crp-m14.pdb 1crp-m15.pdb 1crp-m16.pdb 1crp-m17.pdb 1crp-m18.pdb 1crp-m19.pdb 1crp-m2.pdb 1crp-m20.pdb 1crp-m3.pdb 1crp-m4.pdb 1crp-m5.pdb 1crp-m6.pdb 1crp-m7.pdb 1crp-m8.pdb 1crp-m9.pdb 1crq-m0.pdb 1crr-m21.pdb 1crr-m22.pdb 1crr-m23.pdb 1crr-m24.pdb 1crr-m25.pdb 1crr-m26.pdb 1crr-m27.pdb 1crr-m28.pdb 1crr-m29.pdb 1crr-m30.pdb 1crr-m31.pdb 1crr-m32.pdb 1crr-m33.pdb 1crr-m34.pdb 1crr-m35.pdb 1crr-m36.pdb 1crr-m37.pdb 1crr-m38.pdb 1crr-m39.pdb 1crr-m40.pdb 1ctl-m0.pdb 1ctl-m1.pdb 1ctl-m10.pdb 1ctl-m11.pdb 1ctl-m12.pdb 1ctl-m13.pdb 1ctl-m14.pdb 1ctl-m15.pdb 1ctl-m16.pdb 1ctl-m17.pdb 1ctl-m18.pdb 1ctl-m2.pdb 1ctl-m3.pdb 1ctl-m4.pdb 1ctl-m5.pdb 1ctl-m6.pdb 1ctl-m7.pdb 1ctl-m8.pdb 1ctl-m9.pdb 1erg.pdb 1erh-m1.pdb 1erh-m10.pdb 1erh-m2.pdb 1erh-m3.pdb 1erh-m4.pdb 1erh-m5.pdb 1erh-m6.pdb 1erh-m7.pdb 1erh-m8.pdb 1erh-m9.pdb 1fht-m1.pdb 1fht-m10.pdb 1fht-m11.pdb 1fht-m12.pdb 1fht-m13.pdb 1fht-m14.pdb 1fht-m15.pdb 1fht-m16.pdb 1fht-m17.pdb 1fht-m18.pdb 1fht-m19.pdb 1fht-m2.pdb 1fht-m20.pdb 1fht-m21.pdb 1fht-m22.pdb 1fht-m23.pdb 1fht-m24.pdb 1fht-m25.pdb 1fht-m26.pdb 1fht-m27.pdb 1fht-m28.pdb 1fht-m29.pdb 1fht-m3.pdb 1fht-m30.pdb 1fht-m31.pdb 1fht-m32.pdb 1fht-m33.pdb 1fht-m34.pdb 1fht-m35.pdb 1fht-m36.pdb 1fht-m37.pdb 1fht-m38.pdb 1fht-m39.pdb 1fht-m4.pdb 1fht-m40.pdb 1fht-m41.pdb 1fht-m42.pdb 1fht-m43.pdb 1fht-m5.pdb 1fht-m6.pdb 1fht-m7.pdb 1fht-m8.pdb 1fht-m9.pdb 1fkr-m1.pdb 1fkr-m10.pdb 1fkr-m11.pdb 1fkr-m12.pdb 1fkr-m13.pdb 1fkr-m14.pdb 1fkr-m15.pdb 1fkr-m16.pdb 1fkr-m17.pdb 1fkr-m18.pdb 1fkr-m19.pdb 1fkr-m2.pdb 1fkr-m20.pdb 1fkr-m3.pdb 1fkr-m4.pdb 1fkr-m5.pdb 1fkr-m6.pdb 1fkr-m7.pdb 1fkr-m8.pdb 1fkr-m9.pdb 1fks.pdb 1fkt.pdb 1ftz-m1.pdb 1ftz-m10.pdb 1ftz-m11.pdb 1ftz-m12.pdb 1ftz-m13.pdb 1ftz-m14.pdb 1ftz-m15.pdb 1ftz-m16.pdb 1ftz-m17.pdb 1ftz-m18.pdb 1ftz-m19.pdb 1ftz-m2.pdb 1ftz-m20.pdb 1ftz-m3.pdb 1ftz-m4.pdb 1ftz-m5.pdb 1ftz-m6.pdb 1ftz-m7.pdb 1ftz-m8.pdb 1ftz-m9.pdb 1gb1-m1.pdb 1gb1-m10.pdb 1gb1-m11.pdb 1gb1-m12.pdb 1gb1-m13.pdb 1gb1-m14.pdb 1gb1-m15.pdb 1gb1-m16.pdb 1gb1-m17.pdb 1gb1-m18.pdb 1gb1-m19.pdb 1gb1-m2.pdb 1gb1-m20.pdb 1gb1-m21.pdb 1gb1-m22.pdb 1gb1-m23.pdb 1gb1-m24.pdb 1gb1-m25.pdb 1gb1-m26.pdb 1gb1-m27.pdb 1gb1-m28.pdb 1gb1-m29.pdb 1gb1-m3.pdb 1gb1-m30.pdb 1gb1-m31.pdb 1gb1-m32.pdb 1gb1-m33.pdb 1gb1-m34.pdb 1gb1-m35.pdb 1gb1-m36.pdb 1gb1-m37.pdb 1gb1-m38.pdb 1gb1-m39.pdb 1gb1-m4.pdb 1gb1-m40.pdb 1gb1-m41.pdb 1gb1-m42.pdb 1gb1-m43.pdb 1gb1-m44.pdb 1gb1-m45.pdb 1gb1-m46.pdb 1gb1-m47.pdb 1gb1-m48.pdb 1gb1-m49.pdb 1gb1-m5.pdb 1gb1-m50.pdb 1gb1-m51.pdb 1gb1-m52.pdb 1gb1-m53.pdb 1gb1-m54.pdb 1gb1-m55.pdb 1gb1-m56.pdb 1gb1-m57.pdb 1gb1-m58.pdb 1gb1-m59.pdb 1gb1-m6.pdb 1gb1-m60.pdb 1gb1-m7.pdb 1gb1-m8.pdb 1gb1-m9.pdb 1gbr-m1.pdb 1gbr-m10.pdb 1gbr-m11.pdb 1gbr-m12.pdb 1gbr-m13.pdb 1gbr-m14.pdb 1gbr-m15.pdb 1gbr-m16.pdb 1gbr-m17.pdb 1gbr-m18.pdb 1gbr-m19.pdb 1gbr-m2.pdb 1gbr-m20.pdb 1gbr-m21.pdb 1gbr-m22.pdb 1gbr-m23.pdb 1gbr-m24.pdb 1gbr-m25.pdb 1gbr-m26.pdb 1gbr-m27.pdb 1gbr-m28.pdb 1gbr-m29.pdb 1gbr-m3.pdb 1gbr-m4.pdb 1gbr-m5.pdb 1gbr-m6.pdb 1gbr-m7.pdb 1gbr-m8.pdb 1gbr-m9.pdb 1gfc.pdb 1gfd-m1.pdb 1gfd-m10.pdb 1gfd-m11.pdb 1gfd-m12.pdb 1gfd-m13.pdb 1gfd-m14.pdb 1gfd-m15.pdb 1gfd-m16.pdb 1gfd-m17.pdb 1gfd-m18.pdb 1gfd-m19.pdb 1gfd-m2.pdb 1gfd-m20.pdb 1gfd-m3.pdb 1gfd-m4.pdb 1gfd-m5.pdb 1gfd-m6.pdb 1gfd-m7.pdb 1gfd-m8.pdb 1gfd-m9.pdb 1hcc.pdb 1hdn-m1.pdb 1hdn-m10.pdb 1hdn-m11.pdb 1hdn-m12.pdb 1hdn-m13.pdb 1hdn-m14.pdb 1hdn-m15.pdb 1hdn-m16.pdb 1hdn-m17.pdb 1hdn-m18.pdb 1hdn-m19.pdb 1hdn-m2.pdb 1hdn-m20.pdb 1hdn-m21.pdb 1hdn-m22.pdb 1hdn-m23.pdb 1hdn-m24.pdb 1hdn-m25.pdb 1hdn-m26.pdb 1hdn-m27.pdb 1hdn-m28.pdb 1hdn-m29.pdb 1hdn-m3.pdb 1hdn-m30.pdb 1hdn-m4.pdb 1hdn-m5.pdb 1hdn-m6.pdb 1hdn-m7.pdb 1hdn-m8.pdb 1hdn-m9.pdb 1hme.pdb 1hmf-m1.pdb 1hmf-m10.pdb 1hmf-m11.pdb 1hmf-m12.pdb 1hmf-m13.pdb 1hmf-m14.pdb 1hmf-m15.pdb 1hmf-m16.pdb 1hmf-m17.pdb 1hmf-m18.pdb 1hmf-m19.pdb 1hmf-m2.pdb 1hmf-m20.pdb 1hmf-m21.pdb 1hmf-m22.pdb 1hmf-m23.pdb 1hmf-m24.pdb 1hmf-m25.pdb 1hmf-m26.pdb 1hmf-m27.pdb 1hmf-m28.pdb 1hmf-m29.pdb 1hmf-m3.pdb 1hmf-m30.pdb 1hmf-m4.pdb 1hmf-m5.pdb 1hmf-m6.pdb 1hmf-m7.pdb 1hmf-m8.pdb 1hmf-m9.pdb 1hom-m1.pdb 1hom-m10.pdb 1hom-m11.pdb 1hom-m12.pdb 1hom-m13.pdb 1hom-m14.pdb 1hom-m15.pdb 1hom-m16.pdb 1hom-m17.pdb 1hom-m18.pdb 1hom-m19.pdb 1hom-m2.pdb 1hom-m3.pdb 1hom-m4.pdb 1hom-m5.pdb 1hom-m6.pdb 1hom-m7.pdb 1hom-m8.pdb 1hom-m9.pdb 1hrq.pdb 1hrr-m1.pdb 1hrr-m10.pdb 1hrr-m11.pdb 1hrr-m12.pdb 1hrr-m13.pdb 1hrr-m14.pdb 1hrr-m15.pdb 1hrr-m2.pdb 1hrr-m3.pdb 1hrr-m4.pdb 1hrr-m5.pdb 1hrr-m6.pdb 1hrr-m7.pdb 1hrr-m8.pdb 1hrr-m9.pdb 1hsm.pdb 1hsn-m1.pdb 1hsn-m10.pdb 1hsn-m11.pdb 1hsn-m12.pdb 1hsn-m13.pdb 1hsn-m14.pdb 1hsn-m15.pdb 1hsn-m16.pdb 1hsn-m17.pdb 1hsn-m18.pdb 1hsn-m19.pdb 1hsn-m2.pdb 1hsn-m20.pdb 1hsn-m21.pdb 1hsn-m22.pdb 1hsn-m23.pdb 1hsn-m24.pdb 1hsn-m25.pdb 1hsn-m26.pdb 1hsn-m27.pdb 1hsn-m28.pdb 1hsn-m29.pdb 1hsn-m3.pdb 1hsn-m30.pdb 1hsn-m31.pdb 1hsn-m32.pdb 1hsn-m33.pdb 1hsn-m34.pdb 1hsn-m35.pdb 1hsn-m36.pdb 1hsn-m37.pdb 1hsn-m38.pdb 1hsn-m39.pdb 1hsn-m4.pdb 1hsn-m40.pdb 1hsn-m41.pdb 1hsn-m42.pdb 1hsn-m43.pdb 1hsn-m44.pdb 1hsn-m45.pdb 1hsn-m46.pdb 1hsn-m47.pdb 1hsn-m48.pdb 1hsn-m49.pdb 1hsn-m5.pdb 1hsn-m6.pdb 1hsn-m7.pdb 1hsn-m8.pdb 1hsn-m9.pdb 1hue-m1.pdb 1hue-m10.pdb 1hue-m11.pdb 1hue-m12.pdb 1hue-m13.pdb 1hue-m14.pdb 1hue-m15.pdb 1hue-m16.pdb 1hue-m17.pdb 1hue-m18.pdb 1hue-m19.pdb 1hue-m2.pdb 1hue-m20.pdb 1hue-m21.pdb 1hue-m22.pdb 1hue-m23.pdb 1hue-m24.pdb 1hue-m25.pdb 1hue-m3.pdb 1hue-m4.pdb 1hue-m5.pdb 1hue-m6.pdb 1hue-m7.pdb 1hue-m8.pdb 1hue-m9.pdb 1hum.pdb 1hun-m1.pdb 1hun-m10.pdb 1hun-m11.pdb 1hun-m12.pdb 1hun-m13.pdb 1hun-m14.pdb 1hun-m15.pdb 1hun-m16.pdb 1hun-m17.pdb 1hun-m18.pdb 1hun-m19.pdb 1hun-m2.pdb 1hun-m20.pdb 1hun-m21.pdb 1hun-m22.pdb 1hun-m23.pdb 1hun-m24.pdb 1hun-m25.pdb 1hun-m26.pdb 1hun-m27.pdb 1hun-m28.pdb 1hun-m29.pdb 1hun-m3.pdb 1hun-m30.pdb 1hun-m31.pdb 1hun-m32.pdb 1hun-m33.pdb 1hun-m34.pdb 1hun-m35.pdb 1hun-m4.pdb 1hun-m5.pdb 1hun-m6.pdb 1hun-m7.pdb 1hun-m8.pdb 1hun-m9.pdb 1il8.pdb 1iml-m1.pdb 1iml-m10.pdb 1iml-m11.pdb 1iml-m12.pdb 1iml-m13.pdb 1iml-m14.pdb 1iml-m15.pdb 1iml-m16.pdb 1iml-m17.pdb 1iml-m18.pdb 1iml-m19.pdb 1iml-m2.pdb 1iml-m20.pdb 1iml-m21.pdb 1iml-m22.pdb 1iml-m23.pdb 1iml-m24.pdb 1iml-m25.pdb 1iml-m26.pdb 1iml-m27.pdb 1iml-m28.pdb 1iml-m29.pdb 1iml-m3.pdb 1iml-m30.pdb 1iml-m31.pdb 1iml-m32.pdb 1iml-m33.pdb 1iml-m34.pdb 1iml-m35.pdb 1iml-m36.pdb 1iml-m37.pdb 1iml-m38.pdb 1iml-m39.pdb 1iml-m4.pdb 1iml-m40.pdb 1iml-m41.pdb 1iml-m42.pdb 1iml-m43.pdb 1iml-m44.pdb 1iml-m45.pdb 1iml-m46.pdb 1iml-m47.pdb 1iml-m48.pdb 1iml-m5.pdb 1iml-m6.pdb 1iml-m7.pdb 1iml-m8.pdb 1iml-m9.pdb 1irp-m1.pdb 1irp-m10.pdb 1irp-m11.pdb 1irp-m12.pdb 1irp-m2.pdb 1irp-m3.pdb 1irp-m4.pdb 1irp-m5.pdb 1irp-m6.pdb 1irp-m7.pdb 1irp-m8.pdb 1irp-m9.pdb 1kb7.pdb 1kb8-m1.pdb 1kb8-m10.pdb 1kb8-m11.pdb 1kb8-m12.pdb 1kb8-m13.pdb 1kb8-m14.pdb 1kb8-m15.pdb 1kb8-m16.pdb 1kb8-m17.pdb 1kb8-m18.pdb 1kb8-m19.pdb 1kb8-m2.pdb 1kb8-m20.pdb 1kb8-m21.pdb 1kb8-m22.pdb 1kb8-m23.pdb 1kb8-m24.pdb 1kb8-m25.pdb 1kb8-m26.pdb 1kb8-m27.pdb 1kb8-m28.pdb 1kb8-m29.pdb 1kb8-m3.pdb 1kb8-m30.pdb 1kb8-m31.pdb 1kb8-m32.pdb 1kb8-m33.pdb 1kb8-m4.pdb 1kb8-m5.pdb 1kb8-m6.pdb 1kb8-m7.pdb 1kb8-m8.pdb 1kb8-m9.pdb 1ldl-m1.pdb 1ldl-m10.pdb 1ldl-m2.pdb 1ldl-m3.pdb 1ldl-m4.pdb 1ldl-m5.pdb 1ldl-m6.pdb 1ldl-m7.pdb 1ldl-m8.pdb 1ldl-m9.pdb 1ldr-m1.pdb 1ldr-m10.pdb 1ldr-m2.pdb 1ldr-m3.pdb 1ldr-m4.pdb 1ldr-m5.pdb 1ldr-m6.pdb 1ldr-m7.pdb 1ldr-m8.pdb 1ldr-m9.pdb 1lip-m1.pdb 1lip-m2.pdb 1lip-m3.pdb 1lip-m4.pdb 1lpt-m1.pdb 1lpt-m10.pdb 1lpt-m11.pdb 1lpt-m2.pdb 1lpt-m3.pdb 1lpt-m4.pdb 1lpt-m5.pdb 1lpt-m6.pdb 1lpt-m7.pdb 1lpt-m8.pdb 1lpt-m9.pdb 1mbe.pdb 1mbf-m1.pdb 1mbf-m10.pdb 1mbf-m11.pdb 1mbf-m12.pdb 1mbf-m13.pdb 1mbf-m14.pdb 1mbf-m15.pdb 1mbf-m16.pdb 1mbf-m17.pdb 1mbf-m18.pdb 1mbf-m19.pdb 1mbf-m2.pdb 1mbf-m20.pdb 1mbf-m21.pdb 1mbf-m22.pdb 1mbf-m23.pdb 1mbf-m24.pdb 1mbf-m25.pdb 1mbf-m26.pdb 1mbf-m27.pdb 1mbf-m28.pdb 1mbf-m29.pdb 1mbf-m3.pdb 1mbf-m30.pdb 1mbf-m31.pdb 1mbf-m32.pdb 1mbf-m33.pdb 1mbf-m34.pdb 1mbf-m35.pdb 1mbf-m36.pdb 1mbf-m37.pdb 1mbf-m38.pdb 1mbf-m39.pdb 1mbf-m4.pdb 1mbf-m40.pdb 1mbf-m41.pdb 1mbf-m42.pdb 1mbf-m43.pdb 1mbf-m44.pdb 1mbf-m45.pdb 1mbf-m46.pdb 1mbf-m47.pdb 1mbf-m48.pdb 1mbf-m49.pdb 1mbf-m5.pdb 1mbf-m50.pdb 1mbf-m6.pdb 1mbf-m7.pdb 1mbf-m8.pdb 1mbf-m9.pdb 1mbg.pdb 1mbj.pdb 1mbk-m1.pdb 1mbk-m10.pdb 1mbk-m11.pdb 1mbk-m12.pdb 1mbk-m13.pdb 1mbk-m14.pdb 1mbk-m15.pdb 1mbk-m16.pdb 1mbk-m17.pdb 1mbk-m18.pdb 1mbk-m19.pdb 1mbk-m2.pdb 1mbk-m20.pdb 1mbk-m21.pdb 1mbk-m22.pdb 1mbk-m23.pdb 1mbk-m24.pdb 1mbk-m25.pdb 1mbk-m26.pdb 1mbk-m27.pdb 1mbk-m28.pdb 1mbk-m29.pdb 1mbk-m3.pdb 1mbk-m30.pdb 1mbk-m31.pdb 1mbk-m32.pdb 1mbk-m33.pdb 1mbk-m34.pdb 1mbk-m35.pdb 1mbk-m36.pdb 1mbk-m37.pdb 1mbk-m38.pdb 1mbk-m39.pdb 1mbk-m4.pdb 1mbk-m40.pdb 1mbk-m41.pdb 1mbk-m42.pdb 1mbk-m43.pdb 1mbk-m44.pdb 1mbk-m45.pdb 1mbk-m46.pdb 1mbk-m47.pdb 1mbk-m48.pdb 1mbk-m49.pdb 1mbk-m5.pdb 1mbk-m50.pdb 1mbk-m6.pdb 1mbk-m7.pdb 1mbk-m8.pdb 1mbk-m9.pdb 1mef-m1.pdb 1mef-m10.pdb 1mef-m2.pdb 1mef-m3.pdb 1mef-m4.pdb 1mef-m5.pdb 1mef-m6.pdb 1mef-m7.pdb 1mef-m8.pdb 1mef-m9.pdb 1ncp.pdb 1neh.pdb 1neq.pdb 1ner-m1.pdb 1ner-m10.pdb 1ner-m11.pdb 1ner-m12.pdb 1ner-m13.pdb 1ner-m14.pdb 1ner-m15.pdb 1ner-m16.pdb 1ner-m17.pdb 1ner-m18.pdb 1ner-m19.pdb 1ner-m2.pdb 1ner-m20.pdb 1ner-m21.pdb 1ner-m22.pdb 1ner-m23.pdb 1ner-m24.pdb 1ner-m25.pdb 1ner-m26.pdb 1ner-m27.pdb 1ner-m28.pdb 1ner-m29.pdb 1ner-m3.pdb 1ner-m30.pdb 1ner-m4.pdb 1ner-m5.pdb 1ner-m6.pdb 1ner-m7.pdb 1ner-m8.pdb 1ner-m9.pdb 1nhm.pdb 1nhn-m1.pdb 1nhn-m10.pdb 1nhn-m11.pdb 1nhn-m12.pdb 1nhn-m13.pdb 1nhn-m14.pdb 1nhn-m15.pdb 1nhn-m16.pdb 1nhn-m17.pdb 1nhn-m18.pdb 1nhn-m19.pdb 1nhn-m2.pdb 1nhn-m20.pdb 1nhn-m21.pdb 1nhn-m22.pdb 1nhn-m23.pdb 1nhn-m24.pdb 1nhn-m25.pdb 1nhn-m26.pdb 1nhn-m27.pdb 1nhn-m28.pdb 1nhn-m29.pdb 1nhn-m3.pdb 1nhn-m30.pdb 1nhn-m31.pdb 1nhn-m32.pdb 1nhn-m33.pdb 1nhn-m34.pdb 1nhn-m35.pdb 1nhn-m36.pdb 1nhn-m37.pdb 1nhn-m38.pdb 1nhn-m39.pdb 1nhn-m4.pdb 1nhn-m40.pdb 1nhn-m41.pdb 1nhn-m5.pdb 1nhn-m6.pdb 1nhn-m7.pdb 1nhn-m8.pdb 1nhn-m9.pdb 1nil.pdb 1nim-m1.pdb 1nim-m10.pdb 1nim-m11.pdb 1nim-m12.pdb 1nim-m13.pdb 1nim-m14.pdb 1nim-m15.pdb 1nim-m16.pdb 1nim-m17.pdb 1nim-m18.pdb 1nim-m19.pdb 1nim-m2.pdb 1nim-m20.pdb 1nim-m21.pdb 1nim-m22.pdb 1nim-m23.pdb 1nim-m24.pdb 1nim-m25.pdb 1nim-m3.pdb 1nim-m4.pdb 1nim-m5.pdb 1nim-m6.pdb 1nim-m7.pdb 1nim-m8.pdb 1nim-m9.pdb 1nmf-m1.pdb 1nmf-m10.pdb 1nmf-m11.pdb 1nmf-m12.pdb 1nmf-m13.pdb 1nmf-m14.pdb 1nmf-m15.pdb 1nmf-m16.pdb 1nmf-m17.pdb 1nmf-m18.pdb 1nmf-m19.pdb 1nmf-m2.pdb 1nmf-m20.pdb 1nmf-m3.pdb 1nmf-m4.pdb 1nmf-m5.pdb 1nmf-m6.pdb 1nmf-m7.pdb 1nmf-m8.pdb 1nmf-m9.pdb 1nmg.pdb 1noe-m1.pdb 1noe-m10.pdb 1noe-m11.pdb 1noe-m12.pdb 1noe-m13.pdb 1noe-m14.pdb 1noe-m15.pdb 1noe-m2.pdb 1noe-m3.pdb 1noe-m4.pdb 1noe-m5.pdb 1noe-m6.pdb 1noe-m7.pdb 1noe-m8.pdb 1noe-m9.pdb 1odp-m1.pdb 1odp-m2.pdb 1odp-m3.pdb 1odp-m4.pdb 1odp-m5.pdb 1odq-m1.pdb 1odq-m2.pdb 1odq-m3.pdb 1odq-m4.pdb 1odq-m5.pdb 1odr-m1.pdb 1odr-m2.pdb 1odr-m3.pdb 1odr-m4.pdb 1odr-m5.pdb 1pan.pdb 1pao-m1.pdb 1pao-m10.pdb 1pao-m11.pdb 1pao-m12.pdb 1pao-m13.pdb 1pao-m14.pdb 1pao-m15.pdb 1pao-m16.pdb 1pao-m17.pdb 1pao-m18.pdb 1pao-m19.pdb 1pao-m2.pdb 1pao-m20.pdb 1pao-m21.pdb 1pao-m22.pdb 1pao-m23.pdb 1pao-m24.pdb 1pao-m25.pdb 1pao-m26.pdb 1pao-m27.pdb 1pao-m28.pdb 1pao-m29.pdb 1pao-m3.pdb 1pao-m30.pdb 1pao-m31.pdb 1pao-m32.pdb 1pao-m33.pdb 1pao-m4.pdb 1pao-m5.pdb 1pao-m6.pdb 1pao-m7.pdb 1pao-m8.pdb 1pao-m9.pdb 1pcp-m1.pdb 1pcp-m10.pdb 1pcp-m11.pdb 1pcp-m12.pdb 1pcp-m13.pdb 1pcp-m14.pdb 1pcp-m15.pdb 1pcp-m16.pdb 1pcp-m17.pdb 1pcp-m18.pdb 1pcp-m19.pdb 1pcp-m2.pdb 1pcp-m3.pdb 1pcp-m4.pdb 1pcp-m5.pdb 1pcp-m6.pdb 1pcp-m7.pdb 1pcp-m8.pdb 1pcp-m9.pdb 1pdc.pdb 1pih-m1.pdb 1pih-m10.pdb 1pih-m11.pdb 1pih-m12.pdb 1pih-m13.pdb 1pih-m14.pdb 1pih-m15.pdb 1pih-m2.pdb 1pih-m3.pdb 1pih-m4.pdb 1pih-m5.pdb 1pih-m6.pdb 1pih-m7.pdb 1pih-m8.pdb 1pih-m9.pdb 1pij.pdb 1pmc-m1.pdb 1pmc-m10.pdb 1pmc-m11.pdb 1pmc-m12.pdb 1pmc-m13.pdb 1pmc-m14.pdb 1pmc-m15.pdb 1pmc-m16.pdb 1pmc-m17.pdb 1pmc-m18.pdb 1pmc-m19.pdb 1pmc-m2.pdb 1pmc-m20.pdb 1pmc-m21.pdb 1pmc-m22.pdb 1pmc-m23.pdb 1pmc-m24.pdb 1pmc-m25.pdb 1pmc-m26.pdb 1pmc-m27.pdb 1pmc-m28.pdb 1pmc-m29.pdb 1pmc-m3.pdb 1pmc-m30.pdb 1pmc-m31.pdb 1pmc-m32.pdb 1pmc-m33.pdb 1pmc-m34.pdb 1pmc-m35.pdb 1pmc-m36.pdb 1pmc-m4.pdb 1pmc-m5.pdb 1pmc-m6.pdb 1pmc-m7.pdb 1pmc-m8.pdb 1pmc-m9.pdb 1pog-m1.pdb 1pog-m10.pdb 1pog-m11.pdb 1pog-m12.pdb 1pog-m13.pdb 1pog-m2.pdb 1pog-m3.pdb 1pog-m4.pdb 1pog-m5.pdb 1pog-m6.pdb 1pog-m7.pdb 1pog-m8.pdb 1pog-m9.pdb 1pra-m1.pdb 1pra-m10.pdb 1pra-m11.pdb 1pra-m12.pdb 1pra-m13.pdb 1pra-m14.pdb 1pra-m15.pdb 1pra-m16.pdb 1pra-m17.pdb 1pra-m18.pdb 1pra-m19.pdb 1pra-m2.pdb 1pra-m20.pdb 1pra-m3.pdb 1pra-m4.pdb 1pra-m5.pdb 1pra-m6.pdb 1pra-m7.pdb 1pra-m8.pdb 1pra-m9.pdb 1prr.pdb 1prs-m1.pdb 1prs-m10.pdb 1prs-m11.pdb 1prs-m12.pdb 1prs-m13.pdb 1prs-m14.pdb 1prs-m15.pdb 1prs-m16.pdb 1prs-m17.pdb 1prs-m18.pdb 1prs-m19.pdb 1prs-m2.pdb 1prs-m20.pdb 1prs-m21.pdb 1prs-m22.pdb 1prs-m23.pdb 1prs-m24.pdb 1prs-m25.pdb 1prs-m26.pdb 1prs-m27.pdb 1prs-m28.pdb 1prs-m29.pdb 1prs-m3.pdb 1prs-m30.pdb 1prs-m4.pdb 1prs-m5.pdb 1prs-m6.pdb 1prs-m7.pdb 1prs-m8.pdb 1prs-m9.pdb 1pse-m1.pdb 1pse-m10.pdb 1pse-m2.pdb 1pse-m3.pdb 1pse-m4.pdb 1pse-m5.pdb 1pse-m6.pdb 1pse-m7.pdb 1pse-m8.pdb 1pse-m9.pdb 1psf.pdb 1qwe.pdb 1qwf.pdb 1rht.pdb 1rip-m1.pdb 1rip-m2.pdb 1rip-m3.pdb 1rip-m4.pdb 1rip-m5.pdb 1rip-m6.pdb 1rod-m1.pdb 1rod-m2.pdb 1rod-m3.pdb 1rod-m4.pdb 1rod-m5.pdb 1rod-m6.pdb 1rod-m7.pdb 1rod-m8.pdb 1rpv-m1.pdb 1rpv-m10.pdb 1rpv-m11.pdb 1rpv-m12.pdb 1rpv-m13.pdb 1rpv-m14.pdb 1rpv-m15.pdb 1rpv-m16.pdb 1rpv-m17.pdb 1rpv-m18.pdb 1rpv-m19.pdb 1rpv-m2.pdb 1rpv-m20.pdb 1rpv-m3.pdb 1rpv-m4.pdb 1rpv-m5.pdb 1rpv-m6.pdb 1rpv-m7.pdb 1rpv-m8.pdb 1rpv-m9.pdb 1san-m1.pdb 1san-m10.pdb 1san-m11.pdb 1san-m12.pdb 1san-m13.pdb 1san-m14.pdb 1san-m15.pdb 1san-m16.pdb 1san-m17.pdb 1san-m18.pdb 1san-m19.pdb 1san-m2.pdb 1san-m20.pdb 1san-m3.pdb 1san-m4.pdb 1san-m5.pdb 1san-m6.pdb 1san-m7.pdb 1san-m8.pdb 1san-m9.pdb 1sap.pdb 1srl.pdb 1srm-m1.pdb 1srm-m10.pdb 1srm-m11.pdb 1srm-m12.pdb 1srm-m13.pdb 1srm-m14.pdb 1srm-m15.pdb 1srm-m16.pdb 1srm-m17.pdb 1srm-m18.pdb 1srm-m19.pdb 1srm-m2.pdb 1srm-m20.pdb 1srm-m3.pdb 1srm-m4.pdb 1srm-m5.pdb 1srm-m6.pdb 1srm-m7.pdb 1srm-m8.pdb 1srm-m9.pdb 1stu-m1.pdb 1stu-m10.pdb 1stu-m11.pdb 1stu-m12.pdb 1stu-m13.pdb 1stu-m14.pdb 1stu-m15.pdb 1stu-m16.pdb 1stu-m17.pdb 1stu-m18.pdb 1stu-m19.pdb 1stu-m2.pdb 1stu-m20.pdb 1stu-m3.pdb 1stu-m4.pdb 1stu-m5.pdb 1stu-m6.pdb 1stu-m7.pdb 1stu-m8.pdb 1stu-m9.pdb 1sxl-m1.pdb 1sxl-m10.pdb 1sxl-m11.pdb 1sxl-m12.pdb 1sxl-m13.pdb 1sxl-m14.pdb 1sxl-m15.pdb 1sxl-m16.pdb 1sxl-m17.pdb 1sxl-m2.pdb 1sxl-m3.pdb 1sxl-m4.pdb 1sxl-m5.pdb 1sxl-m6.pdb 1sxl-m7.pdb 1sxl-m8.pdb 1sxl-m9.pdb 1tam.pdb 1tiv-m1.pdb 1tiv-m10.pdb 1tiv-m2.pdb 1tiv-m3.pdb 1tiv-m4.pdb 1tiv-m5.pdb 1tiv-m6.pdb 1tiv-m7.pdb 1tiv-m8.pdb 1tiv-m9.pdb 1tvs-m1.pdb 1tvs-m2.pdb 1tvs-m3.pdb 1tvs-m4.pdb 1tvs-m5.pdb 1tvs-m6.pdb 1tvs-m7.pdb 1tvs-m8.pdb 1tvt-m1.pdb 1tvt-m2.pdb 1tvt-m3.pdb 1tvt-m4.pdb 1tvt-m5.pdb 1tvt-m6.pdb 1ums-m1.pdb 1ums-m10.pdb 1ums-m11.pdb 1ums-m12.pdb 1ums-m13.pdb 1ums-m14.pdb 1ums-m15.pdb 1ums-m16.pdb 1ums-m17.pdb 1ums-m18.pdb 1ums-m19.pdb 1ums-m2.pdb 1ums-m20.pdb 1ums-m3.pdb 1ums-m4.pdb 1ums-m5.pdb 1ums-m6.pdb 1ums-m7.pdb 1ums-m8.pdb 1ums-m9.pdb 1umt.pdb 1utr.pdb 1vnd.pdb 1zer-m1.pdb 1zer-m2.pdb 1zer-m3.pdb 1zer-m4.pdb 1zer-m5.pdb 2abd-m1.pdb 2abd-m10.pdb 2abd-m11.pdb 2abd-m12.pdb 2abd-m13.pdb 2abd-m14.pdb 2abd-m15.pdb 2abd-m16.pdb 2abd-m17.pdb 2abd-m18.pdb 2abd-m19.pdb 2abd-m2.pdb 2abd-m20.pdb 2abd-m21.pdb 2abd-m22.pdb 2abd-m23.pdb 2abd-m24.pdb 2abd-m25.pdb 2abd-m26.pdb 2abd-m27.pdb 2abd-m28.pdb 2abd-m29.pdb 2abd-m3.pdb 2abd-m4.pdb 2abd-m5.pdb 2abd-m6.pdb 2abd-m7.pdb 2abd-m8.pdb 2abd-m9.pdb 2bus.pdb 2gb1.pdb 2gva-m1.pdb 2gva-m10.pdb 2gva-m11.pdb 2gva-m12.pdb 2gva-m13.pdb 2gva-m14.pdb 2gva-m15.pdb 2gva-m16.pdb 2gva-m17.pdb 2gva-m18.pdb 2gva-m19.pdb 2gva-m2.pdb 2gva-m20.pdb 2gva-m21.pdb 2gva-m22.pdb 2gva-m23.pdb 2gva-m24.pdb 2gva-m25.pdb 2gva-m26.pdb 2gva-m27.pdb 2gva-m28.pdb 2gva-m29.pdb 2gva-m3.pdb 2gva-m30.pdb 2gva-m4.pdb 2gva-m5.pdb 2gva-m6.pdb 2gva-m7.pdb 2gva-m8.pdb 2gva-m9.pdb 2gvb.pdb 2hmx-m1.pdb 2hmx-m10.pdb 2hmx-m11.pdb 2hmx-m12.pdb 2hmx-m13.pdb 2hmx-m14.pdb 2hmx-m15.pdb 2hmx-m16.pdb 2hmx-m17.pdb 2hmx-m18.pdb 2hmx-m19.pdb 2hmx-m2.pdb 2hmx-m20.pdb 2hmx-m3.pdb 2hmx-m4.pdb 2hmx-m5.pdb 2hmx-m6.pdb 2hmx-m7.pdb 2hmx-m8.pdb 2hmx-m9.pdb 2hoa-m1.pdb 2hoa-m10.pdb 2hoa-m11.pdb 2hoa-m12.pdb 2hoa-m13.pdb 2hoa-m14.pdb 2hoa-m15.pdb 2hoa-m16.pdb 2hoa-m17.pdb 2hoa-m18.pdb 2hoa-m19.pdb 2hoa-m2.pdb 2hoa-m20.pdb 2hoa-m3.pdb 2hoa-m4.pdb 2hoa-m5.pdb 2hoa-m6.pdb 2hoa-m7.pdb 2hoa-m8.pdb 2hoa-m9.pdb 2igg-m1.pdb 2igg-m10.pdb 2igg-m11.pdb 2igg-m12.pdb 2igg-m13.pdb 2igg-m14.pdb 2igg-m15.pdb 2igg-m16.pdb 2igg-m17.pdb 2igg-m18.pdb 2igg-m19.pdb 2igg-m2.pdb 2igg-m20.pdb 2igg-m21.pdb 2igg-m22.pdb 2igg-m23.pdb 2igg-m24.pdb 2igg-m25.pdb 2igg-m26.pdb 2igg-m27.pdb 2igg-m3.pdb 2igg-m4.pdb 2igg-m5.pdb 2igg-m6.pdb 2igg-m7.pdb 2igg-m8.pdb 2igg-m9.pdb 2igh-m1.pdb 2igh-m10.pdb 2igh-m11.pdb 2igh-m12.pdb 2igh-m13.pdb 2igh-m14.pdb 2igh-m15.pdb 2igh-m16.pdb 2igh-m17.pdb 2igh-m18.pdb 2igh-m19.pdb 2igh-m2.pdb 2igh-m20.pdb 2igh-m21.pdb 2igh-m22.pdb 2igh-m23.pdb 2igh-m24.pdb 2igh-m3.pdb 2igh-m4.pdb 2igh-m5.pdb 2igh-m6.pdb 2igh-m7.pdb 2igh-m8.pdb 2igh-m9.pdb 2il8-m1.pdb 2il8-m10.pdb 2il8-m11.pdb 2il8-m12.pdb 2il8-m13.pdb 2il8-m14.pdb 2il8-m15.pdb 2il8-m16.pdb 2il8-m17.pdb 2il8-m18.pdb 2il8-m19.pdb 2il8-m2.pdb 2il8-m20.pdb 2il8-m21.pdb 2il8-m22.pdb 2il8-m23.pdb 2il8-m24.pdb 2il8-m25.pdb 2il8-m26.pdb 2il8-m27.pdb 2il8-m28.pdb 2il8-m29.pdb 2il8-m3.pdb 2il8-m30.pdb 2il8-m4.pdb 2il8-m5.pdb 2il8-m6.pdb 2il8-m7.pdb 2il8-m8.pdb 2il8-m9.pdb 2ptl-m1.pdb 2ptl-m10.pdb 2ptl-m11.pdb 2ptl-m12.pdb 2ptl-m13.pdb 2ptl-m14.pdb 2ptl-m15.pdb 2ptl-m16.pdb 2ptl-m17.pdb 2ptl-m18.pdb 2ptl-m19.pdb 2ptl-m2.pdb 2ptl-m20.pdb 2ptl-m21.pdb 2ptl-m3.pdb 2ptl-m4.pdb 2ptl-m5.pdb 2ptl-m6.pdb 2ptl-m7.pdb 2ptl-m8.pdb 2ptl-m9.pdb 2znf-m1.pdb 2znf-m10.pdb 2znf-m11.pdb 2znf-m12.pdb 2znf-m13.pdb 2znf-m14.pdb 2znf-m15.pdb 2znf-m16.pdb 2znf-m2.pdb 2znf-m3.pdb 2znf-m4.pdb 2znf-m5.pdb 2znf-m6.pdb 2znf-m7.pdb 2znf-m8.pdb 2znf-m9.pdb 3ci2-m1.pdb 3ci2-m10.pdb 3ci2-m11.pdb 3ci2-m12.pdb 3ci2-m13.pdb 3ci2-m14.pdb 3ci2-m15.pdb 3ci2-m16.pdb 3ci2-m17.pdb 3ci2-m18.pdb 3ci2-m19.pdb 3ci2-m2.pdb 3ci2-m20.pdb 3ci2-m3.pdb 3ci2-m4.pdb 3ci2-m5.pdb 3ci2-m6.pdb 3ci2-m7.pdb 3ci2-m8.pdb 3ci2-m9.pdb Weed -- Protein Surface Atoms above 0.000000. Weed -- HETATMs. Weed -- Atoms touching HETATMs. Weed -- Don't have entry for . open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m1.pdb ############========== now at pdbs/nmr/1aab-m1.pdb 0 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 0 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m10.pdb ############========== now at pdbs/nmr/1aab-m10.pdb 1 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m11.pdb ############========== now at pdbs/nmr/1aab-m11.pdb 2 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m12.pdb ############========== now at pdbs/nmr/1aab-m12.pdb 3 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m13.pdb ############========== now at pdbs/nmr/1aab-m13.pdb 4 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m14.pdb ############========== now at pdbs/nmr/1aab-m14.pdb 5 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m15.pdb ############========== now at pdbs/nmr/1aab-m15.pdb 6 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m16.pdb ############========== now at pdbs/nmr/1aab-m16.pdb 7 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m17.pdb ############========== now at pdbs/nmr/1aab-m17.pdb 8 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m18.pdb ############========== now at pdbs/nmr/1aab-m18.pdb 9 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m19.pdb ############========== now at pdbs/nmr/1aab-m19.pdb 10 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m2.pdb ############========== now at pdbs/nmr/1aab-m2.pdb 11 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m20.pdb ############========== now at pdbs/nmr/1aab-m20.pdb 12 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m21.pdb ############========== now at pdbs/nmr/1aab-m21.pdb 13 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m22.pdb ############========== now at pdbs/nmr/1aab-m22.pdb 14 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m23.pdb ############========== now at pdbs/nmr/1aab-m23.pdb 15 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m24.pdb ############========== now at pdbs/nmr/1aab-m24.pdb 16 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m25.pdb ############========== now at pdbs/nmr/1aab-m25.pdb 17 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m26.pdb ############========== now at pdbs/nmr/1aab-m26.pdb 18 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m27.pdb ############========== now at pdbs/nmr/1aab-m27.pdb 19 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m28.pdb ############========== now at pdbs/nmr/1aab-m28.pdb 20 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m29.pdb ############========== now at pdbs/nmr/1aab-m29.pdb 21 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m3.pdb ############========== now at pdbs/nmr/1aab-m3.pdb 22 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m30.pdb ############========== now at pdbs/nmr/1aab-m30.pdb 23 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m31.pdb ############========== now at pdbs/nmr/1aab-m31.pdb 24 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m32.pdb ############========== now at pdbs/nmr/1aab-m32.pdb 25 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m33.pdb ############========== now at pdbs/nmr/1aab-m33.pdb 26 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m4.pdb ############========== now at pdbs/nmr/1aab-m4.pdb 27 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m5.pdb ############========== now at pdbs/nmr/1aab-m5.pdb 28 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m6.pdb ############========== now at pdbs/nmr/1aab-m6.pdb 29 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m7.pdb ############========== now at pdbs/nmr/1aab-m7.pdb 30 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m8.pdb ############========== now at pdbs/nmr/1aab-m8.pdb 31 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aab-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aab-m9.pdb ############========== now at pdbs/nmr/1aab-m9.pdb 32 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m1.pdb ############========== now at pdbs/nmr/1aaf-m1.pdb 33 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m10.pdb ############========== now at pdbs/nmr/1aaf-m10.pdb 34 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m11.pdb ############========== now at pdbs/nmr/1aaf-m11.pdb 35 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m12.pdb ############========== now at pdbs/nmr/1aaf-m12.pdb 36 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m13.pdb ############========== now at pdbs/nmr/1aaf-m13.pdb 37 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m14.pdb ############========== now at pdbs/nmr/1aaf-m14.pdb 38 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m15.pdb ############========== now at pdbs/nmr/1aaf-m15.pdb 39 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m16.pdb ############========== now at pdbs/nmr/1aaf-m16.pdb 40 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m17.pdb ############========== now at pdbs/nmr/1aaf-m17.pdb 41 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m18.pdb ############========== now at pdbs/nmr/1aaf-m18.pdb 42 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m19.pdb ############========== now at pdbs/nmr/1aaf-m19.pdb 43 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m2.pdb ############========== now at pdbs/nmr/1aaf-m2.pdb 44 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m20.pdb ############========== now at pdbs/nmr/1aaf-m20.pdb 45 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m3.pdb ############========== now at pdbs/nmr/1aaf-m3.pdb 46 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m4.pdb ############========== now at pdbs/nmr/1aaf-m4.pdb 47 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m5.pdb ############========== now at pdbs/nmr/1aaf-m5.pdb 48 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m6.pdb ############========== now at pdbs/nmr/1aaf-m6.pdb 49 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m7.pdb ############========== now at pdbs/nmr/1aaf-m7.pdb 50 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m8.pdb ############========== now at pdbs/nmr/1aaf-m8.pdb 51 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aaf-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aaf-m9.pdb ############========== now at pdbs/nmr/1aaf-m9.pdb 52 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m1.pdb ############========== now at pdbs/nmr/1aca-m1.pdb 53 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m10.pdb ############========== now at pdbs/nmr/1aca-m10.pdb 54 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 15051 OXT ILE 86 17.204 -2.716 6.026 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m11.pdb ############========== now at pdbs/nmr/1aca-m11.pdb 55 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m12.pdb ############========== now at pdbs/nmr/1aca-m12.pdb 56 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m13.pdb ############========== now at pdbs/nmr/1aca-m13.pdb 57 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m14.pdb ############========== now at pdbs/nmr/1aca-m14.pdb 58 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m15.pdb ############========== now at pdbs/nmr/1aca-m15.pdb 59 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m16.pdb ############========== now at pdbs/nmr/1aca-m16.pdb 60 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m17.pdb ############========== now at pdbs/nmr/1aca-m17.pdb 61 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m18.pdb ############========== now at pdbs/nmr/1aca-m18.pdb 62 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m19.pdb ############========== now at pdbs/nmr/1aca-m19.pdb 63 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m2.pdb ############========== now at pdbs/nmr/1aca-m2.pdb 64 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m20.pdb ############========== now at pdbs/nmr/1aca-m20.pdb 65 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m3.pdb ############========== now at pdbs/nmr/1aca-m3.pdb 66 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m4.pdb ############========== now at pdbs/nmr/1aca-m4.pdb 67 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m5.pdb ############========== now at pdbs/nmr/1aca-m5.pdb 68 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m6.pdb ############========== now at pdbs/nmr/1aca-m6.pdb 69 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m7.pdb ############========== now at pdbs/nmr/1aca-m7.pdb 70 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m8.pdb ############========== now at pdbs/nmr/1aca-m8.pdb 71 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1aca-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1aca-m9.pdb ############========== now at pdbs/nmr/1aca-m9.pdb 72 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1acp-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1acp-m1.pdb ############========== now at pdbs/nmr/1acp-m1.pdb 73 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 Didn't type the following atom: ATOM 23 QG2 THR 2 2.468 3.659 11.652 1.00 0.00 Didn't type the following atom: ATOM 35 QG2 ILE 3 6.355 1.253 5.963 1.00 0.00 Didn't type the following atom: ATOM 36 QD1 ILE 3 8.797 3.397 7.157 1.00 0.00 Didn't type the following atom: ATOM 87 QG1 VAL 7 -0.590 -0.664 4.797 1.00 0.00 Didn't type the following atom: ATOM 88 QG2 VAL 7 2.327 -0.212 4.332 1.00 0.00 Didn't type the following atom: ATOM 129 QD1 ILE 10 2.925 -7.025 5.066 1.00 0.00 Didn't type the following atom: ATOM 141 QG2 ILE 11 -3.359 -3.562 2.662 1.00 0.00 Didn't type the following atom: ATOM 142 QD1 ILE 11 -4.229 -2.231 5.685 1.00 0.00 Didn't type the following atom: ATOM 186 QD2 LEU 15 -9.374 -3.629 2.637 1.00 0.00 Didn't type the following atom: ATOM 204 QG1 VAL 17 -3.543 -10.293 -0.485 1.00 0.00 Didn't type the following atom: ATOM 205 QG2 VAL 17 -1.484 -10.691 1.674 1.00 0.00 Didn't type the following atom: ATOM 344 QG1 VAL 29 -2.531 -10.848 -5.448 1.00 0.00 Didn't type the following atom: ATOM 394 QB ALA 34 -7.570 -4.285 -8.989 1.00 0.00 Didn't type the following atom: ATOM 483 QD1 LEU 42 -6.002 -3.001 1.644 1.00 0.00 Didn't type the following atom: ATOM 484 QD2 LEU 42 -4.371 -0.483 1.960 1.00 0.00 Didn't type the following atom: ATOM 515 QB ALA 45 -7.168 1.840 5.179 1.00 0.00 Didn't type the following atom: ATOM 527 QD1 LEU 46 -1.844 1.375 6.927 1.00 0.00 Didn't type the following atom: ATOM 528 QD2 LEU 46 -4.023 0.976 4.904 1.00 0.00 Didn't type the following atom: ATOM 597 QG2 THR 52 1.781 9.739 3.062 1.00 0.00 Didn't type the following atom: ATOM 620 QG2 ILE 54 2.899 8.907 -3.215 1.00 0.00 Didn't type the following atom: ATOM 621 QD1 ILE 54 0.443 7.731 -0.999 1.00 0.00 Didn't type the following atom: ATOM 671 QB ALA 59 3.477 7.692 -6.603 1.00 0.00 Didn't type the following atom: ATOM 708 QG2 ILE 62 0.471 2.954 -4.217 1.00 0.00 Didn't type the following atom: ATOM 709 QD1 ILE 62 1.846 6.011 -3.742 1.00 0.00 Didn't type the following atom: ATOM 721 QG2 THR 63 1.027 -0.873 -10.160 1.00 0.00 Didn't type the following atom: ATOM 733 QG2 THR 64 -2.958 0.983 -2.456 1.00 0.00 Didn't type the following atom: ATOM 744 QG1 VAL 65 1.909 -5.458 -1.567 1.00 0.00 Didn't type the following atom: ATOM 745 QG2 VAL 65 -0.605 -4.595 -2.905 1.00 0.00 Didn't type the following atom: ATOM 766 QB ALA 67 4.879 0.981 -5.614 1.00 0.00 Didn't type the following atom: ATOM 774 QB ALA 68 1.449 2.469 -1.200 1.00 0.00 Didn't type the following atom: ATOM 786 QG2 ILE 69 6.273 -1.825 2.259 1.00 0.00 Didn't type the following atom: ATOM 787 QD1 ILE 69 3.491 -3.563 1.172 1.00 0.00 Didn't type the following atom: ATOM 824 QG2 ILE 72 4.559 3.944 5.532 1.00 0.00 Didn't type the following atom: ATOM 825 QD1 ILE 72 3.183 6.261 3.182 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1acp-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1acp-m2.pdb ############========== now at pdbs/nmr/1acp-m2.pdb 74 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 916 QG2 ILE 3 4.391 -0.172 3.260 1.00 0.00 Didn't type the following atom: ATOM 917 QD1 ILE 3 4.332 -3.658 3.869 1.00 0.00 Didn't type the following atom: ATOM 969 QG2 VAL 7 3.209 -6.058 6.239 1.00 0.00 Didn't type the following atom: ATOM 1009 QG2 ILE 10 -3.098 -1.709 7.786 1.00 0.00 Didn't type the following atom: ATOM 1022 QG2 ILE 11 -3.160 -5.194 1.295 1.00 0.00 Didn't type the following atom: ATOM 1023 QD1 ILE 11 -6.472 -4.382 1.965 1.00 0.00 Didn't type the following atom: ATOM 1066 QD1 LEU 15 -0.902 -10.751 1.063 1.00 0.00 Didn't type the following atom: ATOM 1067 QD2 LEU 15 0.302 -8.427 2.522 1.00 0.00 Didn't type the following atom: ATOM 1191 QB ALA 26 -0.562 -6.972 -9.288 1.00 0.00 Didn't type the following atom: ATOM 1364 QD1 LEU 42 -2.977 -1.556 -0.602 1.00 0.00 Didn't type the following atom: ATOM 1365 QD2 LEU 42 -2.658 -0.987 2.314 1.00 0.00 Didn't type the following atom: ATOM 1376 QG1 VAL 43 -4.489 0.735 6.765 1.00 0.00 Didn't type the following atom: ATOM 1408 QD1 LEU 46 -1.728 1.528 3.554 1.00 0.00 Didn't type the following atom: ATOM 1409 QD2 LEU 46 0.170 0.928 5.835 1.00 0.00 Didn't type the following atom: ATOM 1478 QG2 THR 52 5.154 11.532 3.907 1.00 0.00 Didn't type the following atom: ATOM 1501 QG2 ILE 54 2.762 10.860 -1.572 1.00 0.00 Didn't type the following atom: ATOM 1589 QG2 ILE 62 0.462 5.163 -1.646 1.00 0.00 Didn't type the following atom: ATOM 1590 QD1 ILE 62 3.884 5.877 -1.383 1.00 0.00 Didn't type the following atom: ATOM 1625 QG1 VAL 65 0.553 -4.473 -1.791 1.00 0.00 Didn't type the following atom: ATOM 1626 QG2 VAL 65 -1.524 -4.005 -3.891 1.00 0.00 Didn't type the following atom: ATOM 1647 QB ALA 67 3.809 2.030 -5.914 1.00 0.00 Didn't type the following atom: ATOM 1655 QB ALA 68 0.813 0.536 -0.993 1.00 0.00 Didn't type the following atom: ATOM 1667 QG2 ILE 69 6.155 -3.643 0.445 1.00 0.00 Didn't type the following atom: ATOM 1668 QD1 ILE 69 1.972 -2.104 0.494 1.00 0.00 Didn't type the following atom: ATOM 1705 QG2 ILE 72 8.172 6.118 3.483 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m1.pdb ############========== now at pdbs/nmr/1afp-m1.pdb 75 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 26 QG2 THR 2 0.567 -5.400 6.777 1.00 0.00 Didn't type the following atom: ATOM 48 QB TYR 3 4.805 -4.862 2.605 1.00 0.00 Didn't type the following atom: ATOM 49 QR TYR 3 4.575 -8.145 2.017 1.00 0.00 Didn't type the following atom: ATOM 95 QB LYS 6 4.983 5.792 -0.061 1.00 0.00 Didn't type the following atom: ATOM 96 QG LYS 6 6.304 4.908 1.874 1.00 0.00 Didn't type the following atom: ATOM 110 QB CYS 7 -0.933 4.414 -0.329 1.00 0.00 Didn't type the following atom: ATOM 132 QB TYR 8 -0.203 8.371 -4.848 1.00 0.00 Didn't type the following atom: ATOM 133 QR TYR 8 3.060 7.703 -4.563 1.00 0.00 Didn't type the following atom: ATOM 199 QB ASP 11 -1.384 7.255 -7.347 1.00 0.00 Didn't type the following atom: ATOM 215 QD2 ASN 12 -6.918 5.783 -2.256 1.00 0.00 Didn't type the following atom: ATOM 235 QG1 ILE 13 -1.539 5.364 -6.849 1.00 0.00 Didn't type the following atom: ATOM 237 QD1 ILE 13 0.362 5.180 -5.527 1.00 0.00 Didn't type the following atom: ATOM 248 QB CYS 14 -1.572 1.097 -1.036 1.00 0.00 Didn't type the following atom: ATOM 271 QG LYS 15 2.318 2.547 -5.642 1.00 0.00 Didn't type the following atom: ATOM 272 QD LYS 15 2.879 4.824 -5.597 1.00 0.00 Didn't type the following atom: ATOM 296 QB TYR 16 4.816 -1.377 0.120 1.00 0.00 Didn't type the following atom: ATOM 297 QR TYR 16 2.532 -3.316 -1.365 1.00 0.00 Didn't type the following atom: ATOM 334 QB ALA 18 6.031 -8.012 -3.324 1.00 0.00 Didn't type the following atom: ATOM 374 QA GLY 21 9.890 -7.343 -4.966 1.00 0.00 Didn't type the following atom: ATOM 415 QG2 THR 23 3.606 -5.731 -3.114 1.00 0.00 Didn't type the following atom: ATOM 447 QG2 ILE 25 0.381 1.816 -7.084 1.00 0.00 Didn't type the following atom: ATOM 459 QB CYS 26 -1.284 -2.610 -3.440 1.00 0.00 Didn't type the following atom: ATOM 496 QB CYS 28 -5.593 4.510 -1.654 1.00 0.00 Didn't type the following atom: ATOM 519 QR TYR 29 -11.299 -2.330 -1.356 1.00 0.00 Didn't type the following atom: ATOM 537 QG2 VAL 30 -9.807 1.136 3.533 1.00 0.00 Didn't type the following atom: ATOM 587 QG LYS 32 -6.552 8.891 -1.174 1.00 0.00 Didn't type the following atom: ATOM 601 QB CYS 33 -2.978 7.269 -0.752 1.00 0.00 Didn't type the following atom: ATOM 618 QD PRO 34 -2.600 7.948 2.989 1.00 0.00 Didn't type the following atom: ATOM 678 QB ALA 38 0.092 8.329 3.139 1.00 0.00 Didn't type the following atom: ATOM 703 QE LYS 39 2.202 2.969 6.986 1.00 0.00 Didn't type the following atom: ATOM 715 QB CYS 40 -0.397 1.913 3.299 1.00 0.00 Didn't type the following atom: ATOM 732 QB GLU 41 1.247 -2.984 6.675 1.00 0.00 Didn't type the following atom: ATOM 733 QG GLU 41 2.471 -0.861 7.168 1.00 0.00 Didn't type the following atom: ATOM 754 QB PHE 42 1.761 -4.855 1.490 1.00 0.00 Didn't type the following atom: ATOM 755 QR PHE 42 0.077 -7.224 -0.112 1.00 0.00 Didn't type the following atom: ATOM 769 QB ASP 43 -3.512 -7.432 5.107 1.00 0.00 Didn't type the following atom: ATOM 827 QG LYS 46 -6.991 -10.248 5.368 1.00 0.00 Didn't type the following atom: ATOM 860 QB LYS 48 -6.300 -4.844 3.259 1.00 0.00 Didn't type the following atom: ATOM 863 QE LYS 48 -8.674 -6.175 3.311 1.00 0.00 Didn't type the following atom: ATOM 875 QB CYS 49 -3.212 -0.634 0.105 1.00 0.00 Didn't type the following atom: ATOM 897 QB TYR 50 -1.975 -1.127 6.324 1.00 0.00 Didn't type the following atom: ATOM 898 QR TYR 50 -4.167 -3.169 7.809 1.00 0.00 Didn't type the following atom: ATOM 909 QB CYS 51 -3.530 4.023 2.574 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m10.pdb ############========== now at pdbs/nmr/1afp-m10.pdb 76 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 8216 QG2 THR 2 0.843 -5.930 6.900 1.00 0.00 Didn't type the following atom: ATOM 8238 QB TYR 3 4.209 -4.994 1.915 1.00 0.00 Didn't type the following atom: ATOM 8239 QR TYR 3 3.463 -8.197 1.308 1.00 0.00 Didn't type the following atom: ATOM 8285 QB LYS 6 5.080 5.955 0.045 1.00 0.00 Didn't type the following atom: ATOM 8300 QB CYS 7 -0.978 4.804 -0.213 1.00 0.00 Didn't type the following atom: ATOM 8322 QB TYR 8 0.217 8.006 -5.119 1.00 0.00 Didn't type the following atom: ATOM 8323 QR TYR 8 3.487 7.438 -4.719 1.00 0.00 Didn't type the following atom: ATOM 8346 QG LYS 9 -4.018 11.427 -0.717 1.00 0.00 Didn't type the following atom: ATOM 8389 QB ASP 11 -1.004 6.937 -7.394 1.00 0.00 Didn't type the following atom: ATOM 8425 QG1 ILE 13 -0.926 4.434 -6.196 1.00 0.00 Didn't type the following atom: ATOM 8426 QG2 ILE 13 -3.538 3.298 -6.853 1.00 0.00 Didn't type the following atom: ATOM 8427 QD1 ILE 13 0.564 3.053 -5.069 1.00 0.00 Didn't type the following atom: ATOM 8438 QB CYS 14 -1.371 0.183 -0.884 1.00 0.00 Didn't type the following atom: ATOM 8461 QG LYS 15 3.368 1.724 -5.553 1.00 0.00 Didn't type the following atom: ATOM 8462 QD LYS 15 3.998 4.134 -5.500 1.00 0.00 Didn't type the following atom: ATOM 8486 QB TYR 16 4.053 -2.213 0.140 1.00 0.00 Didn't type the following atom: ATOM 8487 QR TYR 16 2.177 -4.012 -1.962 1.00 0.00 Didn't type the following atom: ATOM 8510 QG LYS 17 10.069 -3.661 -3.123 1.00 0.00 Didn't type the following atom: ATOM 8605 QG2 THR 23 6.399 -1.083 -6.157 1.00 0.00 Didn't type the following atom: ATOM 8636 QG1 ILE 25 2.824 -0.630 -7.599 1.00 0.00 Didn't type the following atom: ATOM 8637 QG2 ILE 25 -0.008 0.977 -6.888 1.00 0.00 Didn't type the following atom: ATOM 8649 QB CYS 26 -1.846 -2.983 -2.909 1.00 0.00 Didn't type the following atom: ATOM 8674 QE LYS 27 -8.636 -0.120 -4.694 1.00 0.00 Didn't type the following atom: ATOM 8686 QB CYS 28 -6.489 4.398 -2.074 1.00 0.00 Didn't type the following atom: ATOM 8709 QR TYR 29 -11.656 -1.210 0.426 1.00 0.00 Didn't type the following atom: ATOM 8777 QG LYS 32 -6.961 9.081 -1.348 1.00 0.00 Didn't type the following atom: ATOM 8791 QB CYS 33 -3.365 7.343 -1.188 1.00 0.00 Didn't type the following atom: ATOM 8808 QD PRO 34 -2.738 7.765 2.632 1.00 0.00 Didn't type the following atom: ATOM 8868 QB ALA 38 0.284 8.385 3.261 1.00 0.00 Didn't type the following atom: ATOM 8905 QB CYS 40 -0.140 2.043 3.105 1.00 0.00 Didn't type the following atom: ATOM 8922 QB GLU 41 2.318 -2.758 6.361 1.00 0.00 Didn't type the following atom: ATOM 8944 QB PHE 42 1.040 -5.067 1.369 1.00 0.00 Didn't type the following atom: ATOM 8945 QR PHE 42 -0.984 -7.459 0.277 1.00 0.00 Didn't type the following atom: ATOM 8959 QB ASP 43 -3.399 -7.254 6.277 1.00 0.00 Didn't type the following atom: ATOM 9016 QB LYS 46 -7.947 -8.144 4.791 1.00 0.00 Didn't type the following atom: ATOM 9019 QE LYS 46 -8.661 -6.583 7.503 1.00 0.00 Didn't type the following atom: ATOM 9065 QB CYS 49 -2.858 -1.434 0.066 1.00 0.00 Didn't type the following atom: ATOM 9088 QR TYR 50 -4.870 -3.061 7.742 1.00 0.00 Didn't type the following atom: ATOM 9099 QB CYS 51 -4.038 4.174 2.514 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m11.pdb ############========== now at pdbs/nmr/1afp-m11.pdb 77 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 9126 QG2 THR 2 0.514 -5.619 6.768 1.00 0.00 Didn't type the following atom: ATOM 9148 QB TYR 3 5.011 -5.105 2.623 1.00 0.00 Didn't type the following atom: ATOM 9149 QR TYR 3 4.466 -8.370 2.149 1.00 0.00 Didn't type the following atom: ATOM 9197 QD LYS 6 6.927 3.712 1.535 1.00 0.00 Didn't type the following atom: ATOM 9210 QB CYS 7 -0.922 4.538 -0.258 1.00 0.00 Didn't type the following atom: ATOM 9232 QB TYR 8 -0.197 8.497 -4.586 1.00 0.00 Didn't type the following atom: ATOM 9233 QR TYR 8 2.978 7.626 -4.004 1.00 0.00 Didn't type the following atom: ATOM 9256 QG LYS 9 -2.265 12.104 -1.819 1.00 0.00 Didn't type the following atom: ATOM 9315 QD2 ASN 12 -6.873 5.755 -2.021 1.00 0.00 Didn't type the following atom: ATOM 9335 QG1 ILE 13 -1.106 4.836 -6.445 1.00 0.00 Didn't type the following atom: ATOM 9336 QG2 ILE 13 -3.603 3.461 -7.011 1.00 0.00 Didn't type the following atom: ATOM 9337 QD1 ILE 13 0.569 3.699 -5.306 1.00 0.00 Didn't type the following atom: ATOM 9348 QB CYS 14 -1.357 1.050 -0.901 1.00 0.00 Didn't type the following atom: ATOM 9371 QG LYS 15 2.402 2.824 -5.051 1.00 0.00 Didn't type the following atom: ATOM 9373 QE LYS 15 2.309 5.125 -6.361 1.00 0.00 Didn't type the following atom: ATOM 9396 QB TYR 16 4.980 -1.668 0.125 1.00 0.00 Didn't type the following atom: ATOM 9397 QR TYR 16 2.807 -3.611 -1.513 1.00 0.00 Didn't type the following atom: ATOM 9434 QB ALA 18 6.491 -8.140 -3.581 1.00 0.00 Didn't type the following atom: ATOM 9453 QG GLN 19 8.126 -12.115 -0.457 1.00 0.00 Didn't type the following atom: ATOM 9515 QG2 THR 23 4.031 -5.919 -3.302 1.00 0.00 Didn't type the following atom: ATOM 9547 QG2 ILE 25 0.610 1.579 -7.023 1.00 0.00 Didn't type the following atom: ATOM 9559 QB CYS 26 -1.014 -2.789 -3.408 1.00 0.00 Didn't type the following atom: ATOM 9582 QG LYS 27 -6.907 1.882 -5.306 1.00 0.00 Didn't type the following atom: ATOM 9596 QB CYS 28 -5.631 3.939 -1.326 1.00 0.00 Didn't type the following atom: ATOM 9619 QR TYR 29 -12.133 -1.759 -0.758 1.00 0.00 Didn't type the following atom: ATOM 9701 QB CYS 33 -3.320 7.505 -0.758 1.00 0.00 Didn't type the following atom: ATOM 9718 QD PRO 34 -2.694 7.860 2.965 1.00 0.00 Didn't type the following atom: ATOM 9778 QB ALA 38 0.074 8.404 3.131 1.00 0.00 Didn't type the following atom: ATOM 9801 QG LYS 39 5.126 3.254 5.732 1.00 0.00 Didn't type the following atom: ATOM 9815 QB CYS 40 -0.287 1.949 3.455 1.00 0.00 Didn't type the following atom: ATOM 9832 QB GLU 41 2.245 -2.681 6.569 1.00 0.00 Didn't type the following atom: ATOM 9833 QG GLU 41 0.047 -1.566 7.004 1.00 0.00 Didn't type the following atom: ATOM 9854 QB PHE 42 1.737 -4.880 1.433 1.00 0.00 Didn't type the following atom: ATOM 9855 QR PHE 42 -0.139 -7.123 -0.135 1.00 0.00 Didn't type the following atom: ATOM 9869 QB ASP 43 -3.429 -7.273 5.343 1.00 0.00 Didn't type the following atom: ATOM 9962 QD LYS 48 -9.572 -3.667 1.717 1.00 0.00 Didn't type the following atom: ATOM 9975 QB CYS 49 -2.729 -0.261 0.282 1.00 0.00 Didn't type the following atom: ATOM 9998 QR TYR 50 -4.791 -2.935 7.357 1.00 0.00 Didn't type the following atom: ATOM 10009 QB CYS 51 -3.875 4.986 3.173 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m12.pdb ############========== now at pdbs/nmr/1afp-m12.pdb 78 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 10036 QG2 THR 2 0.111 -5.430 6.922 1.00 0.00 Didn't type the following atom: ATOM 10058 QB TYR 3 4.523 -4.921 2.825 1.00 0.00 Didn't type the following atom: ATOM 10059 QR TYR 3 4.720 -8.239 2.462 1.00 0.00 Didn't type the following atom: ATOM 10105 QB LYS 6 5.196 5.651 -0.179 1.00 0.00 Didn't type the following atom: ATOM 10120 QB CYS 7 -0.843 4.667 -0.164 1.00 0.00 Didn't type the following atom: ATOM 10142 QB TYR 8 -0.024 7.776 -5.183 1.00 0.00 Didn't type the following atom: ATOM 10143 QR TYR 8 3.180 6.838 -5.003 1.00 0.00 Didn't type the following atom: ATOM 10167 QD LYS 9 -1.644 14.130 -1.369 1.00 0.00 Didn't type the following atom: ATOM 10209 QB ASP 11 -1.470 6.740 -7.357 1.00 0.00 Didn't type the following atom: ATOM 10245 QG1 ILE 13 -1.105 4.489 -6.238 1.00 0.00 Didn't type the following atom: ATOM 10246 QG2 ILE 13 -3.742 3.438 -6.818 1.00 0.00 Didn't type the following atom: ATOM 10247 QD1 ILE 13 0.331 3.335 -4.824 1.00 0.00 Didn't type the following atom: ATOM 10258 QB CYS 14 -1.706 0.264 -0.732 1.00 0.00 Didn't type the following atom: ATOM 10280 QB LYS 15 3.542 1.655 -4.420 1.00 0.00 Didn't type the following atom: ATOM 10281 QG LYS 15 4.140 2.856 -2.340 1.00 0.00 Didn't type the following atom: ATOM 10283 QE LYS 15 5.322 2.535 -5.355 1.00 0.00 Didn't type the following atom: ATOM 10306 QB TYR 16 4.050 -2.274 0.432 1.00 0.00 Didn't type the following atom: ATOM 10307 QR TYR 16 1.928 -4.072 -1.424 1.00 0.00 Didn't type the following atom: ATOM 10330 QG LYS 17 9.964 -3.804 -2.782 1.00 0.00 Didn't type the following atom: ATOM 10425 QG2 THR 23 5.878 -0.992 -5.846 1.00 0.00 Didn't type the following atom: ATOM 10457 QG2 ILE 25 -0.140 1.167 -6.317 1.00 0.00 Didn't type the following atom: ATOM 10469 QB CYS 26 -2.679 -2.728 -2.688 1.00 0.00 Didn't type the following atom: ATOM 10506 QB CYS 28 -6.734 4.572 -1.797 1.00 0.00 Didn't type the following atom: ATOM 10529 QR TYR 29 -10.214 -2.197 0.718 1.00 0.00 Didn't type the following atom: ATOM 10547 QG2 VAL 30 -8.198 1.186 2.765 1.00 0.00 Didn't type the following atom: ATOM 10548 QQG VAL 30 -9.565 0.474 3.009 1.00 0.00 Didn't type the following atom: ATOM 10597 QG LYS 32 -7.016 9.292 -1.114 1.00 0.00 Didn't type the following atom: ATOM 10611 QB CYS 33 -3.232 7.366 -0.814 1.00 0.00 Didn't type the following atom: ATOM 10628 QD PRO 34 -2.346 8.358 2.762 1.00 0.00 Didn't type the following atom: ATOM 10688 QB ALA 38 0.603 8.621 2.962 1.00 0.00 Didn't type the following atom: ATOM 10713 QE LYS 39 4.435 1.022 6.919 1.00 0.00 Didn't type the following atom: ATOM 10725 QB CYS 40 -0.254 2.361 3.409 1.00 0.00 Didn't type the following atom: ATOM 10742 QB GLU 41 1.871 -2.534 6.807 1.00 0.00 Didn't type the following atom: ATOM 10764 QB PHE 42 1.351 -4.387 1.488 1.00 0.00 Didn't type the following atom: ATOM 10765 QR PHE 42 -0.135 -7.014 0.110 1.00 0.00 Didn't type the following atom: ATOM 10779 QB ASP 43 -3.627 -7.008 4.832 1.00 0.00 Didn't type the following atom: ATOM 10870 QB LYS 48 -6.816 -4.834 2.863 1.00 0.00 Didn't type the following atom: ATOM 10885 QB CYS 49 -3.238 -0.735 0.140 1.00 0.00 Didn't type the following atom: ATOM 10908 QR TYR 50 -5.509 -3.389 7.173 1.00 0.00 Didn't type the following atom: ATOM 10919 QB CYS 51 -4.045 4.381 2.610 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m13.pdb ############========== now at pdbs/nmr/1afp-m13.pdb 79 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 10946 QG2 THR 2 0.102 -5.452 7.236 1.00 0.00 Didn't type the following atom: ATOM 10968 QB TYR 3 4.546 -4.879 2.981 1.00 0.00 Didn't type the following atom: ATOM 10969 QR TYR 3 5.056 -8.141 2.452 1.00 0.00 Didn't type the following atom: ATOM 11015 QB LYS 6 4.907 5.656 0.260 1.00 0.00 Didn't type the following atom: ATOM 11030 QB CYS 7 -1.104 4.620 -0.365 1.00 0.00 Didn't type the following atom: ATOM 11052 QB TYR 8 -0.330 8.357 -4.716 1.00 0.00 Didn't type the following atom: ATOM 11053 QR TYR 8 2.934 7.629 -4.761 1.00 0.00 Didn't type the following atom: ATOM 11075 QB LYS 9 -3.632 11.906 -1.366 1.00 0.00 Didn't type the following atom: ATOM 11119 QB ASP 11 -1.445 7.513 -7.819 1.00 0.00 Didn't type the following atom: ATOM 11155 QG1 ILE 13 -1.021 5.385 -6.570 1.00 0.00 Didn't type the following atom: ATOM 11156 QG2 ILE 13 -3.124 3.458 -7.213 1.00 0.00 Didn't type the following atom: ATOM 11157 QD1 ILE 13 0.878 4.547 -5.528 1.00 0.00 Didn't type the following atom: ATOM 11168 QB CYS 14 -1.327 0.582 -1.361 1.00 0.00 Didn't type the following atom: ATOM 11191 QG LYS 15 2.549 2.739 -5.460 1.00 0.00 Didn't type the following atom: ATOM 11192 QD LYS 15 3.368 4.869 -5.703 1.00 0.00 Didn't type the following atom: ATOM 11216 QB TYR 16 4.561 -1.568 0.058 1.00 0.00 Didn't type the following atom: ATOM 11217 QR TYR 16 2.435 -3.706 -1.386 1.00 0.00 Didn't type the following atom: ATOM 11241 QD LYS 17 10.320 -4.998 -4.120 1.00 0.00 Didn't type the following atom: ATOM 11254 QB ALA 18 5.232 -8.533 -3.334 1.00 0.00 Didn't type the following atom: ATOM 11272 QB GLN 19 8.386 -10.145 0.956 1.00 0.00 Didn't type the following atom: ATOM 11316 QB LYS 22 5.987 -11.317 -5.593 1.00 0.00 Didn't type the following atom: ATOM 11335 QG2 THR 23 3.061 -5.828 -3.593 1.00 0.00 Didn't type the following atom: ATOM 11367 QG2 ILE 25 0.502 1.440 -7.500 1.00 0.00 Didn't type the following atom: ATOM 11379 QB CYS 26 -1.555 -2.639 -3.543 1.00 0.00 Didn't type the following atom: ATOM 11416 QB CYS 28 -5.891 4.448 -1.421 1.00 0.00 Didn't type the following atom: ATOM 11439 QR TYR 29 -10.608 -3.023 -1.267 1.00 0.00 Didn't type the following atom: ATOM 11507 QG LYS 32 -7.478 9.216 -1.258 1.00 0.00 Didn't type the following atom: ATOM 11521 QB CYS 33 -3.182 8.246 -0.399 1.00 0.00 Didn't type the following atom: ATOM 11538 QD PRO 34 -2.555 8.851 3.381 1.00 0.00 Didn't type the following atom: ATOM 11598 QB ALA 38 0.082 8.422 3.149 1.00 0.00 Didn't type the following atom: ATOM 11621 QG LYS 39 4.635 2.937 5.882 1.00 0.00 Didn't type the following atom: ATOM 11623 QE LYS 39 6.436 1.659 7.482 1.00 0.00 Didn't type the following atom: ATOM 11635 QB CYS 40 0.062 2.475 3.203 1.00 0.00 Didn't type the following atom: ATOM 11675 QR PHE 42 -0.064 -6.941 0.218 1.00 0.00 Didn't type the following atom: ATOM 11689 QB ASP 43 -3.732 -7.146 4.824 1.00 0.00 Didn't type the following atom: ATOM 11724 QR TYR 45 -5.955 -10.174 6.705 1.00 0.00 Didn't type the following atom: ATOM 11746 QB LYS 46 -6.772 -9.896 2.976 1.00 0.00 Didn't type the following atom: ATOM 11747 QG LYS 46 -6.941 -11.850 4.521 1.00 0.00 Didn't type the following atom: ATOM 11748 QD LYS 46 -8.937 -10.369 4.233 1.00 0.00 Didn't type the following atom: ATOM 11781 QG LYS 48 -8.253 -5.553 1.681 1.00 0.00 Didn't type the following atom: ATOM 11795 QB CYS 49 -3.850 -0.246 0.435 1.00 0.00 Didn't type the following atom: ATOM 11818 QR TYR 50 -5.287 -3.068 7.243 1.00 0.00 Didn't type the following atom: ATOM 11829 QB CYS 51 -4.966 4.146 2.892 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m14.pdb ############========== now at pdbs/nmr/1afp-m14.pdb 80 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 Didn't type the following atom: ATOM 11856 QG2 THR 2 0.335 -5.622 6.698 1.00 0.00 Didn't type the following atom: ATOM 11878 QB TYR 3 4.475 -4.775 2.446 1.00 0.00 Didn't type the following atom: ATOM 11879 QR TYR 3 4.087 -8.040 1.841 1.00 0.00 Didn't type the following atom: ATOM 11925 QB LYS 6 5.029 6.136 0.223 1.00 0.00 Didn't type the following atom: ATOM 11940 QB CYS 7 -0.848 4.796 -0.436 1.00 0.00 Didn't type the following atom: ATOM 11962 QB TYR 8 -0.118 8.625 -4.831 1.00 0.00 Didn't type the following atom: ATOM 11963 QR TYR 8 3.146 7.935 -4.592 1.00 0.00 Didn't type the following atom: ATOM 11986 QG LYS 9 -4.225 11.804 -0.856 1.00 0.00 Didn't type the following atom: ATOM 12029 QB ASP 11 -1.205 6.671 -7.280 1.00 0.00 Didn't type the following atom: ATOM 12045 QD2 ASN 12 -6.329 5.874 -1.894 1.00 0.00 Didn't type the following atom: ATOM 12066 QG2 ILE 13 -3.146 2.785 -6.973 1.00 0.00 Didn't type the following atom: ATOM 12067 QD1 ILE 13 0.646 4.397 -5.023 1.00 0.00 Didn't type the following atom: ATOM 12078 QB CYS 14 -1.423 0.486 -1.054 1.00 0.00 Didn't type the following atom: ATOM 12101 QG LYS 15 2.711 2.939 -4.993 1.00 0.00 Didn't type the following atom: ATOM 12102 QD LYS 15 3.490 5.130 -5.025 1.00 0.00 Didn't type the following atom: ATOM 12126 QB TYR 16 4.747 -1.855 0.229 1.00 0.00 Didn't type the following atom: ATOM 12127 QR TYR 16 2.710 -3.580 -1.786 1.00 0.00 Didn't type the following atom: ATOM 12164 QB ALA 18 6.265 -7.950 -3.480 1.00 0.00 Didn't type the following atom: ATOM 12183 QG GLN 19 7.973 -12.122 -0.667 1.00 0.00 Didn't type the following atom: ATOM 12204 QA GLY 21 10.156 -7.286 -4.806 1.00 0.00 Didn't type the following atom: ATOM 12245 QG2 THR 23 4.094 -5.658 -3.761 1.00 0.00 Didn't type the following atom: ATOM 12277 QG2 ILE 25 0.662 1.581 -7.102 1.00 0.00 Didn't type the following atom: ATOM 12289 QB CYS 26 -0.874 -2.915 -3.562 1.00 0.00 Didn't type the following atom: ATOM 12326 QB CYS 28 -5.397 3.774 -1.021 1.00 0.00 Didn't type the following atom: ATOM 12349 QR TYR 29 -12.136 -1.203 -0.223 1.00 0.00 Didn't type the following atom: ATOM 12417 QG LYS 32 -6.643 8.963 -1.129 1.00 0.00 Didn't type the following atom: ATOM 12431 QB CYS 33 -3.168 8.122 -0.796 1.00 0.00 Didn't type the following atom: ATOM 12448 QD PRO 34 -2.663 8.708 3.166 1.00 0.00 Didn't type the following atom: ATOM 12508 QB ALA 38 0.015 8.621 3.098 1.00 0.00 Didn't type the following atom: ATOM 12545 QB CYS 40 -0.342 2.028 3.071 1.00 0.00 Didn't type the following atom: ATOM 12584 QB PHE 42 1.519 -4.886 1.261 1.00 0.00 Didn't type the following atom: ATOM 12585 QR PHE 42 -0.267 -7.270 -0.200 1.00 0.00 Didn't type the following atom: ATOM 12599 QB ASP 43 -3.714 -6.793 4.954 1.00 0.00 Didn't type the following atom: ATOM 12634 QR TYR 45 -6.266 -9.257 7.222 1.00 0.00 Didn't type the following atom: ATOM 12656 QB LYS 46 -7.683 -9.425 3.831 1.00 0.00 Didn't type the following atom: ATOM 12657 QG LYS 46 -7.897 -11.154 5.603 1.00 0.00 Didn't type the following atom: ATOM 12658 QD LYS 46 -9.945 -9.842 5.010 1.00 0.00 Didn't type the following atom: ATOM 12728 QR TYR 50 -5.686 -3.506 7.100 1.00 0.00 Didn't type the following atom: ATOM 12739 QB CYS 51 -4.664 3.837 2.593 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m15.pdb ############========== now at pdbs/nmr/1afp-m15.pdb 81 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 12766 QG2 THR 2 0.701 -5.385 6.677 1.00 0.00 Didn't type the following atom: ATOM 12788 QB TYR 3 4.910 -4.852 2.633 1.00 0.00 Didn't type the following atom: ATOM 12789 QR TYR 3 4.581 -8.110 1.960 1.00 0.00 Didn't type the following atom: ATOM 12850 QB CYS 7 -0.447 4.318 0.333 1.00 0.00 Didn't type the following atom: ATOM 12872 QB TYR 8 -0.184 8.440 -4.743 1.00 0.00 Didn't type the following atom: ATOM 12873 QR TYR 8 3.074 7.714 -4.554 1.00 0.00 Didn't type the following atom: ATOM 12939 QB ASP 11 -1.374 7.061 -7.354 1.00 0.00 Didn't type the following atom: ATOM 12955 QD2 ASN 12 -6.199 5.251 -2.303 1.00 0.00 Didn't type the following atom: ATOM 12976 QG2 ILE 13 -3.470 2.791 -7.035 1.00 0.00 Didn't type the following atom: ATOM 12977 QD1 ILE 13 0.317 5.097 -6.013 1.00 0.00 Didn't type the following atom: ATOM 12988 QB CYS 14 -1.180 1.072 -0.871 1.00 0.00 Didn't type the following atom: ATOM 13011 QG LYS 15 2.364 2.571 -5.588 1.00 0.00 Didn't type the following atom: ATOM 13012 QD LYS 15 3.091 4.830 -5.155 1.00 0.00 Didn't type the following atom: ATOM 13036 QB TYR 16 5.199 -1.535 0.015 1.00 0.00 Didn't type the following atom: ATOM 13037 QR TYR 16 2.797 -3.329 -1.466 1.00 0.00 Didn't type the following atom: ATOM 13074 QB ALA 18 6.326 -7.976 -3.521 1.00 0.00 Didn't type the following atom: ATOM 13155 QG2 THR 23 3.892 -5.780 -3.202 1.00 0.00 Didn't type the following atom: ATOM 13187 QG2 ILE 25 0.460 1.687 -6.930 1.00 0.00 Didn't type the following atom: ATOM 13199 QB CYS 26 -1.333 -2.762 -3.216 1.00 0.00 Didn't type the following atom: ATOM 13236 QB CYS 28 -5.231 3.988 -1.154 1.00 0.00 Didn't type the following atom: ATOM 13326 QB LYS 32 -7.759 8.495 -1.127 1.00 0.00 Didn't type the following atom: ATOM 13341 QB CYS 33 -2.974 8.092 -0.724 1.00 0.00 Didn't type the following atom: ATOM 13358 QD PRO 34 -2.744 8.555 3.153 1.00 0.00 Didn't type the following atom: ATOM 13418 QB ALA 38 -0.051 8.382 3.087 1.00 0.00 Didn't type the following atom: ATOM 13441 QG LYS 39 4.532 3.015 5.967 1.00 0.00 Didn't type the following atom: ATOM 13455 QB CYS 40 -0.519 1.777 3.536 1.00 0.00 Didn't type the following atom: ATOM 13472 QB GLU 41 1.096 -2.915 6.685 1.00 0.00 Didn't type the following atom: ATOM 13494 QB PHE 42 1.524 -4.835 1.454 1.00 0.00 Didn't type the following atom: ATOM 13495 QR PHE 42 -0.240 -7.126 -0.173 1.00 0.00 Didn't type the following atom: ATOM 13509 QB ASP 43 -3.157 -6.995 6.178 1.00 0.00 Didn't type the following atom: ATOM 13600 QB LYS 48 -6.432 -4.845 3.002 1.00 0.00 Didn't type the following atom: ATOM 13604 QZ LYS 48 -7.593 -4.802 5.059 1.00 0.00 Didn't type the following atom: ATOM 13615 QB CYS 49 -3.187 -0.949 -0.316 1.00 0.00 Didn't type the following atom: ATOM 13637 QB TYR 50 -2.453 -0.606 5.892 1.00 0.00 Didn't type the following atom: ATOM 13638 QR TYR 50 -4.465 -2.741 7.496 1.00 0.00 Didn't type the following atom: ATOM 13649 QB CYS 51 -4.297 4.564 2.946 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m16.pdb CYS28 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m16.pdb ############========== now at pdbs/nmr/1afp-m16.pdb 82 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 Didn't type the following atom: ATOM 13676 QG2 THR 2 0.747 -5.677 7.287 1.00 0.00 Didn't type the following atom: ATOM 13698 QB TYR 3 4.806 -5.078 2.253 1.00 0.00 Didn't type the following atom: ATOM 13699 QR TYR 3 4.094 -8.340 2.443 1.00 0.00 Didn't type the following atom: ATOM 13745 QB LYS 6 4.981 6.027 0.325 1.00 0.00 Didn't type the following atom: ATOM 13760 QB CYS 7 -0.890 4.788 -0.204 1.00 0.00 Didn't type the following atom: ATOM 13782 QB TYR 8 0.040 7.854 -5.074 1.00 0.00 Didn't type the following atom: ATOM 13783 QR TYR 8 3.337 7.425 -4.723 1.00 0.00 Didn't type the following atom: ATOM 13849 QB ASP 11 -1.136 6.875 -7.213 1.00 0.00 Didn't type the following atom: ATOM 13865 QD2 ASN 12 -7.193 6.351 -2.397 1.00 0.00 Didn't type the following atom: ATOM 13885 QG1 ILE 13 -1.310 4.867 -6.529 1.00 0.00 Didn't type the following atom: ATOM 13886 QG2 ILE 13 -3.423 2.874 -6.787 1.00 0.00 Didn't type the following atom: ATOM 13887 QD1 ILE 13 0.628 4.250 -5.408 1.00 0.00 Didn't type the following atom: ATOM 13898 QB CYS 14 -1.432 1.108 -0.652 1.00 0.00 Didn't type the following atom: ATOM 13921 QG LYS 15 2.707 2.306 -5.420 1.00 0.00 Didn't type the following atom: ATOM 13922 QD LYS 15 3.724 4.561 -5.469 1.00 0.00 Didn't type the following atom: ATOM 13946 QB TYR 16 4.376 -1.586 0.559 1.00 0.00 Didn't type the following atom: ATOM 13947 QR TYR 16 3.130 -4.173 -1.154 1.00 0.00 Didn't type the following atom: ATOM 13984 QB ALA 18 5.849 -7.921 -4.433 1.00 0.00 Didn't type the following atom: ATOM 14065 QG2 THR 23 2.692 -5.540 -4.321 1.00 0.00 Didn't type the following atom: ATOM 14096 QG1 ILE 25 3.228 -0.360 -7.629 1.00 0.00 Didn't type the following atom: ATOM 14097 QG2 ILE 25 0.410 1.200 -6.806 1.00 0.00 Didn't type the following atom: ATOM 14109 QB CYS 26 -0.816 -2.375 -2.308 1.00 0.00 Didn't type the following atom: ATOM 14146 QB CSS 28 -5.812 3.860 -1.421 1.00 0.00 Didn't type the following atom: ATOM 14169 QR TYR 29 -10.054 -1.606 1.456 1.00 0.00 Didn't type the following atom: ATOM 14251 QB CYS 33 -3.195 7.333 -1.215 1.00 0.00 Didn't type the following atom: ATOM 14268 QD PRO 34 -2.569 7.938 2.707 1.00 0.00 Didn't type the following atom: ATOM 14328 QB ALA 38 0.206 8.678 3.044 1.00 0.00 Didn't type the following atom: ATOM 14353 QE LYS 39 4.146 2.115 8.327 1.00 0.00 Didn't type the following atom: ATOM 14365 QB CYS 40 0.362 2.913 3.192 1.00 0.00 Didn't type the following atom: ATOM 14404 QB PHE 42 1.462 -4.355 1.743 1.00 0.00 Didn't type the following atom: ATOM 14405 QR PHE 42 -0.226 -6.957 0.565 1.00 0.00 Didn't type the following atom: ATOM 14419 QB ASP 43 -3.381 -6.746 5.162 1.00 0.00 Didn't type the following atom: ATOM 14477 QG LYS 46 -5.763 -8.937 5.047 1.00 0.00 Didn't type the following atom: ATOM 14478 QD LYS 46 -7.425 -7.263 5.461 1.00 0.00 Didn't type the following atom: ATOM 14510 QB LYS 48 -7.007 -4.994 3.366 1.00 0.00 Didn't type the following atom: ATOM 14547 QB TYR 50 -2.821 -1.287 6.652 1.00 0.00 Didn't type the following atom: ATOM 14548 QR TYR 50 -5.157 -3.415 7.745 1.00 0.00 Didn't type the following atom: ATOM 14559 QB CSS 51 -3.937 3.850 2.374 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m17.pdb CYS28 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m17.pdb ############========== now at pdbs/nmr/1afp-m17.pdb 83 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 14586 QG2 THR 2 0.845 -5.803 6.929 1.00 0.00 Didn't type the following atom: ATOM 14608 QB TYR 3 4.636 -5.199 1.708 1.00 0.00 Didn't type the following atom: ATOM 14609 QR TYR 3 4.286 -8.523 1.816 1.00 0.00 Didn't type the following atom: ATOM 14655 QB LYS 6 5.157 6.014 0.119 1.00 0.00 Didn't type the following atom: ATOM 14670 QB CYS 7 -0.846 4.897 -0.439 1.00 0.00 Didn't type the following atom: ATOM 14692 QB TYR 8 0.258 9.021 -4.553 1.00 0.00 Didn't type the following atom: ATOM 14693 QR TYR 8 3.312 7.872 -3.821 1.00 0.00 Didn't type the following atom: ATOM 14716 QG LYS 9 -4.556 11.181 -0.708 1.00 0.00 Didn't type the following atom: ATOM 14759 QB ASP 11 -0.882 7.078 -7.097 1.00 0.00 Didn't type the following atom: ATOM 14795 QG1 ILE 13 -0.862 5.190 -6.670 1.00 0.00 Didn't type the following atom: ATOM 14796 QG2 ILE 13 -2.984 3.259 -7.188 1.00 0.00 Didn't type the following atom: ATOM 14797 QD1 ILE 13 0.975 4.474 -5.441 1.00 0.00 Didn't type the following atom: ATOM 14808 QB CYS 14 -1.336 1.129 -1.129 1.00 0.00 Didn't type the following atom: ATOM 14831 QG LYS 15 2.805 2.934 -5.258 1.00 0.00 Didn't type the following atom: ATOM 14832 QD LYS 15 4.096 4.970 -5.272 1.00 0.00 Didn't type the following atom: ATOM 14856 QB TYR 16 4.767 -1.457 0.282 1.00 0.00 Didn't type the following atom: ATOM 14857 QR TYR 16 2.701 -3.410 -1.479 1.00 0.00 Didn't type the following atom: ATOM 14894 QB ALA 18 5.749 -8.069 -3.270 1.00 0.00 Didn't type the following atom: ATOM 14975 QG2 THR 23 3.627 -5.600 -3.665 1.00 0.00 Didn't type the following atom: ATOM 15007 QG2 ILE 25 0.875 1.865 -7.211 1.00 0.00 Didn't type the following atom: ATOM 15019 QB CYS 26 -1.067 -2.741 -3.659 1.00 0.00 Didn't type the following atom: ATOM 15056 QB CSS 28 -5.673 4.045 -1.371 1.00 0.00 Didn't type the following atom: ATOM 15079 QR TYR 29 -9.389 -0.209 2.216 1.00 0.00 Didn't type the following atom: ATOM 15120 QB LYS 31 -8.086 2.383 3.813 1.00 0.00 Didn't type the following atom: ATOM 15147 QG LYS 32 -8.028 8.208 -1.465 1.00 0.00 Didn't type the following atom: ATOM 15161 QB CYS 33 -3.661 7.693 -1.083 1.00 0.00 Didn't type the following atom: ATOM 15178 QD PRO 34 -2.777 7.740 2.861 1.00 0.00 Didn't type the following atom: ATOM 15238 QB ALA 38 0.107 8.516 3.114 1.00 0.00 Didn't type the following atom: ATOM 15275 QB CYS 40 0.283 2.645 3.007 1.00 0.00 Didn't type the following atom: ATOM 15314 QB PHE 42 1.283 -4.548 1.498 1.00 0.00 Didn't type the following atom: ATOM 15315 QR PHE 42 -0.711 -6.755 0.027 1.00 0.00 Didn't type the following atom: ATOM 15329 QB ASP 43 -3.215 -6.907 5.789 1.00 0.00 Didn't type the following atom: ATOM 15364 QR TYR 45 -5.519 -9.467 7.921 1.00 0.00 Didn't type the following atom: ATOM 15386 QB LYS 46 -7.240 -9.012 4.475 1.00 0.00 Didn't type the following atom: ATOM 15387 QG LYS 46 -7.427 -10.817 6.183 1.00 0.00 Didn't type the following atom: ATOM 15420 QB LYS 48 -6.879 -4.645 3.844 1.00 0.00 Didn't type the following atom: ATOM 15458 QR TYR 50 -4.800 -3.206 7.872 1.00 0.00 Didn't type the following atom: ATOM 15469 QB CSS 51 -4.082 4.294 2.644 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m18.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m18.pdb ############========== now at pdbs/nmr/1afp-m18.pdb 84 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 15496 QG2 THR 2 0.558 -5.532 6.772 1.00 0.00 Didn't type the following atom: ATOM 15518 QB TYR 3 4.265 -5.399 1.741 1.00 0.00 Didn't type the following atom: ATOM 15519 QR TYR 3 4.172 -8.741 1.741 1.00 0.00 Didn't type the following atom: ATOM 15580 QB CYS 7 -0.961 4.668 -0.318 1.00 0.00 Didn't type the following atom: ATOM 15602 QB TYR 8 -0.001 7.598 -5.273 1.00 0.00 Didn't type the following atom: ATOM 15603 QR TYR 8 3.287 7.061 -4.990 1.00 0.00 Didn't type the following atom: ATOM 15685 QD2 ASN 12 -7.172 6.574 -2.093 1.00 0.00 Didn't type the following atom: ATOM 15705 QG1 ILE 13 -1.292 4.591 -6.360 1.00 0.00 Didn't type the following atom: ATOM 15706 QG2 ILE 13 -3.734 3.014 -6.842 1.00 0.00 Didn't type the following atom: ATOM 15707 QD1 ILE 13 0.490 3.338 -5.554 1.00 0.00 Didn't type the following atom: ATOM 15718 QB CYS 14 -1.710 1.054 -0.662 1.00 0.00 Didn't type the following atom: ATOM 15741 QG LYS 15 2.493 1.558 -5.572 1.00 0.00 Didn't type the following atom: ATOM 15766 QB TYR 16 3.894 -2.245 0.604 1.00 0.00 Didn't type the following atom: ATOM 15767 QR TYR 16 2.201 -4.496 -1.199 1.00 0.00 Didn't type the following atom: ATOM 15917 QG2 ILE 25 0.058 0.526 -6.577 1.00 0.00 Didn't type the following atom: ATOM 15918 QD1 ILE 25 3.390 -1.019 -6.644 1.00 0.00 Didn't type the following atom: ATOM 15929 QB CYS 26 -1.795 -3.355 -2.289 1.00 0.00 Didn't type the following atom: ATOM 15954 QE LYS 27 -5.057 -2.806 -6.572 1.00 0.00 Didn't type the following atom: ATOM 15966 QB CYS 28 -6.507 4.170 -1.435 1.00 0.00 Didn't type the following atom: ATOM 15989 QR TYR 29 -12.314 -0.769 0.746 1.00 0.00 Didn't type the following atom: ATOM 16007 QG2 VAL 30 -11.634 0.320 3.233 1.00 0.00 Didn't type the following atom: ATOM 16008 QQG VAL 30 -12.135 1.309 4.331 1.00 0.00 Didn't type the following atom: ATOM 16057 QG LYS 32 -6.979 9.182 -0.381 1.00 0.00 Didn't type the following atom: ATOM 16071 QB CYS 33 -3.277 7.360 -1.240 1.00 0.00 Didn't type the following atom: ATOM 16088 QD PRO 34 -2.393 8.021 2.649 1.00 0.00 Didn't type the following atom: ATOM 16148 QB ALA 38 0.407 8.519 2.905 1.00 0.00 Didn't type the following atom: ATOM 16174 QZ LYS 39 4.199 0.795 6.044 1.00 0.00 Didn't type the following atom: ATOM 16185 QB CYS 40 0.247 2.776 3.087 1.00 0.00 Didn't type the following atom: ATOM 16224 QB PHE 42 0.945 -4.403 1.303 1.00 0.00 Didn't type the following atom: ATOM 16225 QR PHE 42 -0.992 -6.758 -0.006 1.00 0.00 Didn't type the following atom: ATOM 16239 QB ASP 43 -3.844 -7.171 5.236 1.00 0.00 Didn't type the following atom: ATOM 16251 QB SER 44 0.606 -10.963 2.844 1.00 0.00 Didn't type the following atom: ATOM 16296 QB LYS 46 -8.169 -8.692 3.526 1.00 0.00 Didn't type the following atom: ATOM 16297 QG LYS 46 -7.276 -9.740 5.599 1.00 0.00 Didn't type the following atom: ATOM 16299 QE LYS 46 -8.693 -7.242 6.574 1.00 0.00 Didn't type the following atom: ATOM 16333 QE LYS 48 -9.729 -6.312 4.456 1.00 0.00 Didn't type the following atom: ATOM 16345 QB CSS 49 -4.445 -0.789 -0.051 1.00 0.00 Didn't type the following atom: ATOM 16367 QB TYR 50 -2.974 -1.334 6.594 1.00 0.00 Didn't type the following atom: ATOM 16379 QB CSS 51 -3.952 4.418 3.104 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m19.pdb ############========== now at pdbs/nmr/1afp-m19.pdb 85 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 16406 QG2 THR 2 0.379 -5.900 6.636 1.00 0.00 Didn't type the following atom: ATOM 16428 QB TYR 3 3.756 -5.174 1.330 1.00 0.00 Didn't type the following atom: ATOM 16429 QR TYR 3 3.619 -8.506 1.086 1.00 0.00 Didn't type the following atom: ATOM 16475 QB LYS 6 5.197 5.519 -0.103 1.00 0.00 Didn't type the following atom: ATOM 16490 QB CYS 7 -0.800 4.622 -0.423 1.00 0.00 Didn't type the following atom: ATOM 16512 QB TYR 8 0.185 7.923 -5.139 1.00 0.00 Didn't type the following atom: ATOM 16513 QR TYR 8 3.302 6.829 -4.620 1.00 0.00 Didn't type the following atom: ATOM 16536 QG LYS 9 -3.899 11.419 -0.988 1.00 0.00 Didn't type the following atom: ATOM 16579 QB ASP 11 -1.211 5.922 -7.342 1.00 0.00 Didn't type the following atom: ATOM 16595 QD2 ASN 12 -6.983 6.353 -2.142 1.00 0.00 Didn't type the following atom: ATOM 16617 QD1 ILE 13 0.207 3.833 -4.817 1.00 0.00 Didn't type the following atom: ATOM 16628 QB CYS 14 -1.535 0.634 -0.569 1.00 0.00 Didn't type the following atom: ATOM 16651 QG LYS 15 2.257 1.370 -5.453 1.00 0.00 Didn't type the following atom: ATOM 16676 QB TYR 16 5.020 -2.624 0.267 1.00 0.00 Didn't type the following atom: ATOM 16677 QR TYR 16 2.774 -3.984 -1.803 1.00 0.00 Didn't type the following atom: ATOM 16701 QD LYS 17 11.777 -3.677 -2.748 1.00 0.00 Didn't type the following atom: ATOM 16714 QB ALA 18 6.898 -7.203 -3.976 1.00 0.00 Didn't type the following atom: ATOM 16746 QB SER 20 10.401 -11.143 -4.944 1.00 0.00 Didn't type the following atom: ATOM 16826 QG1 ILE 25 2.318 -0.520 -7.484 1.00 0.00 Didn't type the following atom: ATOM 16827 QG2 ILE 25 -0.004 0.683 -6.162 1.00 0.00 Didn't type the following atom: ATOM 16839 QB CYS 26 -1.625 -3.095 -1.843 1.00 0.00 Didn't type the following atom: ATOM 16876 QB CYS 28 -5.856 4.023 -0.848 1.00 0.00 Didn't type the following atom: ATOM 16899 QR TYR 29 -10.388 -0.899 2.534 1.00 0.00 Didn't type the following atom: ATOM 16981 QB CYS 33 -3.048 7.357 -1.231 1.00 0.00 Didn't type the following atom: ATOM 16998 QD PRO 34 -2.198 7.987 2.672 1.00 0.00 Didn't type the following atom: ATOM 17058 QB ALA 38 0.480 8.422 2.772 1.00 0.00 Didn't type the following atom: ATOM 17082 QD LYS 39 3.507 2.371 7.290 1.00 0.00 Didn't type the following atom: ATOM 17095 QB CYS 40 0.057 2.696 3.097 1.00 0.00 Didn't type the following atom: ATOM 17134 QB PHE 42 0.358 -4.339 1.207 1.00 0.00 Didn't type the following atom: ATOM 17135 QR PHE 42 -1.446 -6.866 0.036 1.00 0.00 Didn't type the following atom: ATOM 17149 QB ASP 43 -3.859 -7.722 5.645 1.00 0.00 Didn't type the following atom: ATOM 17240 QB LYS 48 -7.194 -4.484 4.283 1.00 0.00 Didn't type the following atom: ATOM 17277 QB TYR 50 -2.615 -0.817 6.933 1.00 0.00 Didn't type the following atom: ATOM 17278 QR TYR 50 -4.758 -3.144 8.017 1.00 0.00 Didn't type the following atom: ATOM 17289 QB CYS 51 -4.049 4.565 3.043 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m2.pdb CYS28 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m2.pdb ############========== now at pdbs/nmr/1afp-m2.pdb 86 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 936 QG2 THR 2 0.359 -5.522 6.887 1.00 0.00 Didn't type the following atom: ATOM 958 QB TYR 3 5.011 -4.833 2.604 1.00 0.00 Didn't type the following atom: ATOM 959 QR TYR 3 4.711 -8.116 2.042 1.00 0.00 Didn't type the following atom: ATOM 1005 QB LYS 6 5.093 5.863 -0.088 1.00 0.00 Didn't type the following atom: ATOM 1020 QB CYS 7 -0.726 4.490 -0.285 1.00 0.00 Didn't type the following atom: ATOM 1042 QB TYR 8 -0.171 8.381 -4.884 1.00 0.00 Didn't type the following atom: ATOM 1043 QR TYR 8 3.106 7.735 -4.713 1.00 0.00 Didn't type the following atom: ATOM 1109 QB ASP 11 -1.474 7.302 -7.172 1.00 0.00 Didn't type the following atom: ATOM 1145 QG1 ILE 13 -1.106 5.181 -6.473 1.00 0.00 Didn't type the following atom: ATOM 1146 QG2 ILE 13 -3.507 3.639 -7.041 1.00 0.00 Didn't type the following atom: ATOM 1147 QD1 ILE 13 0.674 4.119 -5.425 1.00 0.00 Didn't type the following atom: ATOM 1158 QB CYS 14 -1.588 0.820 -0.996 1.00 0.00 Didn't type the following atom: ATOM 1180 QB LYS 15 3.595 2.333 -5.046 1.00 0.00 Didn't type the following atom: ATOM 1182 QD LYS 15 4.731 5.009 -4.569 1.00 0.00 Didn't type the following atom: ATOM 1206 QB TYR 16 4.965 -1.235 0.204 1.00 0.00 Didn't type the following atom: ATOM 1207 QR TYR 16 2.612 -3.225 -1.094 1.00 0.00 Didn't type the following atom: ATOM 1244 QB ALA 18 6.027 -7.971 -3.099 1.00 0.00 Didn't type the following atom: ATOM 1325 QG2 THR 23 3.644 -5.641 -2.843 1.00 0.00 Didn't type the following atom: ATOM 1357 QG2 ILE 25 0.457 1.857 -6.971 1.00 0.00 Didn't type the following atom: ATOM 1369 QB CYS 26 -1.528 -2.604 -3.380 1.00 0.00 Didn't type the following atom: ATOM 1392 QG LYS 27 -7.086 2.273 -5.600 1.00 0.00 Didn't type the following atom: ATOM 1406 QB CSS 28 -6.253 4.252 -1.811 1.00 0.00 Didn't type the following atom: ATOM 1429 QR TYR 29 -11.735 -2.698 -1.124 1.00 0.00 Didn't type the following atom: ATOM 1447 QG2 VAL 30 -8.304 -0.871 2.047 1.00 0.00 Didn't type the following atom: ATOM 1448 QQG VAL 30 -9.072 -0.140 3.191 1.00 0.00 Didn't type the following atom: ATOM 1497 QG LYS 32 -7.172 9.064 -1.048 1.00 0.00 Didn't type the following atom: ATOM 1511 QB CYS 33 -3.185 7.422 -0.521 1.00 0.00 Didn't type the following atom: ATOM 1528 QD PRO 34 -2.425 8.175 3.062 1.00 0.00 Didn't type the following atom: ATOM 1588 QB ALA 38 0.245 8.523 3.032 1.00 0.00 Didn't type the following atom: ATOM 1625 QB CYS 40 0.378 2.632 2.746 1.00 0.00 Didn't type the following atom: ATOM 1664 QB PHE 42 1.630 -4.671 1.544 1.00 0.00 Didn't type the following atom: ATOM 1665 QR PHE 42 -0.040 -7.064 -0.035 1.00 0.00 Didn't type the following atom: ATOM 1679 QB ASP 43 -3.494 -7.484 5.196 1.00 0.00 Didn't type the following atom: ATOM 1736 QB LYS 46 -7.488 -8.901 3.121 1.00 0.00 Didn't type the following atom: ATOM 1772 QD LYS 48 -8.890 -5.287 -0.049 1.00 0.00 Didn't type the following atom: ATOM 1773 QE LYS 48 -7.433 -7.197 -0.590 1.00 0.00 Didn't type the following atom: ATOM 1785 QB CYS 49 -3.218 -0.511 0.111 1.00 0.00 Didn't type the following atom: ATOM 1808 QR TYR 50 -5.461 -3.359 6.932 1.00 0.00 Didn't type the following atom: ATOM 1819 QB CSS 51 -3.898 4.365 2.735 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m20.pdb ############========== now at pdbs/nmr/1afp-m20.pdb 87 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 17316 QG2 THR 2 0.371 -5.395 6.998 1.00 0.00 Didn't type the following atom: ATOM 17338 QB TYR 3 4.314 -5.371 2.133 1.00 0.00 Didn't type the following atom: ATOM 17339 QR TYR 3 5.333 -8.555 2.212 1.00 0.00 Didn't type the following atom: ATOM 17385 QB LYS 6 5.218 5.428 -0.443 1.00 0.00 Didn't type the following atom: ATOM 17400 QB CYS 7 -0.771 4.511 -0.079 1.00 0.00 Didn't type the following atom: ATOM 17422 QB TYR 8 -0.253 7.786 -5.019 1.00 0.00 Didn't type the following atom: ATOM 17423 QR TYR 8 2.977 6.955 -4.781 1.00 0.00 Didn't type the following atom: ATOM 17489 QB ASP 11 -1.678 6.833 -6.978 1.00 0.00 Didn't type the following atom: ATOM 17505 QD2 ASN 12 -7.560 6.397 -1.717 1.00 0.00 Didn't type the following atom: ATOM 17525 QG1 ILE 13 -1.528 4.615 -6.186 1.00 0.00 Didn't type the following atom: ATOM 17526 QG2 ILE 13 -4.040 3.203 -6.724 1.00 0.00 Didn't type the following atom: ATOM 17527 QD1 ILE 13 0.195 3.317 -5.326 1.00 0.00 Didn't type the following atom: ATOM 17538 QB CYS 14 -1.674 0.073 -0.814 1.00 0.00 Didn't type the following atom: ATOM 17561 QG LYS 15 2.230 1.547 -5.377 1.00 0.00 Didn't type the following atom: ATOM 17586 QB TYR 16 4.500 -2.367 0.384 1.00 0.00 Didn't type the following atom: ATOM 17587 QR TYR 16 2.215 -3.725 -1.644 1.00 0.00 Didn't type the following atom: ATOM 17624 QB ALA 18 5.643 -6.736 -4.163 1.00 0.00 Didn't type the following atom: ATOM 17737 QG2 ILE 25 0.009 1.010 -6.573 1.00 0.00 Didn't type the following atom: ATOM 17786 QB CYS 28 -6.275 3.707 -1.344 1.00 0.00 Didn't type the following atom: ATOM 17809 QR TYR 29 -10.718 -1.914 0.869 1.00 0.00 Didn't type the following atom: ATOM 17827 QG2 VAL 30 -9.578 -0.213 2.595 1.00 0.00 Didn't type the following atom: ATOM 17828 QQG VAL 30 -10.125 0.711 3.727 1.00 0.00 Didn't type the following atom: ATOM 17879 QE LYS 32 -10.825 7.533 1.130 1.00 0.00 Didn't type the following atom: ATOM 17891 QB CYS 33 -2.874 7.339 -0.820 1.00 0.00 Didn't type the following atom: ATOM 17908 QD PRO 34 -1.979 8.174 2.870 1.00 0.00 Didn't type the following atom: ATOM 17933 QG ARG 35 1.431 12.294 2.601 1.00 0.00 Didn't type the following atom: ATOM 17968 QB ALA 38 0.702 8.665 2.762 1.00 0.00 Didn't type the following atom: ATOM 17992 QD LYS 39 4.002 2.676 7.299 1.00 0.00 Didn't type the following atom: ATOM 18005 QB CYS 40 -0.162 2.227 3.470 1.00 0.00 Didn't type the following atom: ATOM 18044 QB PHE 42 1.039 -4.164 1.489 1.00 0.00 Didn't type the following atom: ATOM 18045 QR PHE 42 -0.435 -6.903 0.336 1.00 0.00 Didn't type the following atom: ATOM 18059 QB ASP 43 -3.443 -8.037 4.722 1.00 0.00 Didn't type the following atom: ATOM 18071 QB SER 44 1.936 -10.990 3.519 1.00 0.00 Didn't type the following atom: ATOM 18116 QB LYS 46 -5.827 -8.211 4.257 1.00 0.00 Didn't type the following atom: ATOM 18118 QD LYS 46 -7.722 -7.362 5.832 1.00 0.00 Didn't type the following atom: ATOM 18150 QB LYS 48 -6.953 -4.708 2.766 1.00 0.00 Didn't type the following atom: ATOM 18165 QB CYS 49 -3.330 -0.426 0.675 1.00 0.00 Didn't type the following atom: ATOM 18187 QB TYR 50 -3.096 -1.494 6.876 1.00 0.00 Didn't type the following atom: ATOM 18199 QB CYS 51 -4.132 4.133 3.186 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m21.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m21.pdb ############========== now at pdbs/nmr/1afp-m21.pdb 88 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 18226 QG2 THR 2 0.465 -5.406 6.596 1.00 0.00 Didn't type the following atom: ATOM 18248 QB TYR 3 4.144 -5.174 1.375 1.00 0.00 Didn't type the following atom: ATOM 18249 QR TYR 3 3.690 -8.486 1.277 1.00 0.00 Didn't type the following atom: ATOM 18295 QB LYS 6 5.165 5.689 -0.207 1.00 0.00 Didn't type the following atom: ATOM 18310 QB CYS 7 -0.755 4.553 -0.184 1.00 0.00 Didn't type the following atom: ATOM 18332 QB TYR 8 -0.222 7.893 -5.022 1.00 0.00 Didn't type the following atom: ATOM 18333 QR TYR 8 2.992 7.016 -4.743 1.00 0.00 Didn't type the following atom: ATOM 18357 QD LYS 9 -2.306 13.879 -1.010 1.00 0.00 Didn't type the following atom: ATOM 18399 QB ASP 11 -1.648 6.796 -7.097 1.00 0.00 Didn't type the following atom: ATOM 18415 QD2 ASN 12 -7.505 6.251 -1.936 1.00 0.00 Didn't type the following atom: ATOM 18435 QG1 ILE 13 -1.850 4.656 -6.420 1.00 0.00 Didn't type the following atom: ATOM 18436 QG2 ILE 13 -4.097 2.778 -6.439 1.00 0.00 Didn't type the following atom: ATOM 18437 QD1 ILE 13 0.184 3.807 -5.686 1.00 0.00 Didn't type the following atom: ATOM 18448 QB CYS 14 -1.488 1.218 -0.277 1.00 0.00 Didn't type the following atom: ATOM 18471 QG LYS 15 2.321 1.472 -5.443 1.00 0.00 Didn't type the following atom: ATOM 18472 QD LYS 15 3.282 3.686 -5.782 1.00 0.00 Didn't type the following atom: ATOM 18496 QB TYR 16 4.435 -2.324 0.345 1.00 0.00 Didn't type the following atom: ATOM 18497 QR TYR 16 2.719 -4.565 -1.447 1.00 0.00 Didn't type the following atom: ATOM 18554 QE2 GLN 19 5.266 -11.589 2.725 1.00 0.00 Didn't type the following atom: ATOM 18615 QG2 THR 23 6.118 -1.420 -6.048 1.00 0.00 Didn't type the following atom: ATOM 18646 QG1 ILE 25 2.298 -1.325 -7.562 1.00 0.00 Didn't type the following atom: ATOM 18647 QG2 ILE 25 -0.255 0.514 -6.436 1.00 0.00 Didn't type the following atom: ATOM 18659 QB CYS 26 -1.536 -2.919 -1.776 1.00 0.00 Didn't type the following atom: ATOM 18696 QB CYS 28 -6.295 4.052 -1.718 1.00 0.00 Didn't type the following atom: ATOM 18719 QR TYR 29 -9.928 -2.898 -0.964 1.00 0.00 Didn't type the following atom: ATOM 18737 QG2 VAL 30 -8.261 -0.314 1.891 1.00 0.00 Didn't type the following atom: ATOM 18738 QQG VAL 30 -9.708 -0.747 2.282 1.00 0.00 Didn't type the following atom: ATOM 18760 QB LYS 31 -6.787 3.357 4.830 1.00 0.00 Didn't type the following atom: ATOM 18801 QB CYS 33 -3.039 7.257 -0.945 1.00 0.00 Didn't type the following atom: ATOM 18818 QD PRO 34 -2.167 8.074 2.855 1.00 0.00 Didn't type the following atom: ATOM 18878 QB ALA 38 0.502 8.634 2.819 1.00 0.00 Didn't type the following atom: ATOM 18915 QB CYS 40 0.187 3.037 3.353 1.00 0.00 Didn't type the following atom: ATOM 18932 QB GLU 41 2.141 -2.607 6.422 1.00 0.00 Didn't type the following atom: ATOM 18954 QB PHE 42 0.805 -4.218 1.160 1.00 0.00 Didn't type the following atom: ATOM 18955 QR PHE 42 -1.279 -6.402 -0.216 1.00 0.00 Didn't type the following atom: ATOM 18969 QB ASP 43 -3.398 -7.030 6.172 1.00 0.00 Didn't type the following atom: ATOM 19027 QG LYS 46 -7.489 -9.448 5.767 1.00 0.00 Didn't type the following atom: ATOM 19060 QB LYS 48 -7.298 -4.186 3.784 1.00 0.00 Didn't type the following atom: ATOM 19061 QG LYS 48 -8.799 -2.718 2.560 1.00 0.00 Didn't type the following atom: ATOM 19075 QB CSS 49 -4.481 -0.377 0.335 1.00 0.00 Didn't type the following atom: ATOM 19098 QR TYR 50 -5.137 -2.903 8.005 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m22.pdb ############========== now at pdbs/nmr/1afp-m22.pdb 89 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 Didn't type the following atom: ATOM 19136 QG2 THR 2 0.111 -5.336 6.802 1.00 0.00 Didn't type the following atom: ATOM 19158 QB TYR 3 4.392 -5.175 1.975 1.00 0.00 Didn't type the following atom: ATOM 19159 QR TYR 3 4.549 -8.515 1.950 1.00 0.00 Didn't type the following atom: ATOM 19220 QB CYS 7 -0.939 4.851 -0.107 1.00 0.00 Didn't type the following atom: ATOM 19242 QB TYR 8 0.161 7.917 -5.108 1.00 0.00 Didn't type the following atom: ATOM 19243 QR TYR 8 3.398 7.154 -4.762 1.00 0.00 Didn't type the following atom: ATOM 19266 QG LYS 9 -3.840 11.667 -0.790 1.00 0.00 Didn't type the following atom: ATOM 19325 QD2 ASN 12 -6.890 6.196 -2.060 1.00 0.00 Didn't type the following atom: ATOM 19345 QG1 ILE 13 -1.104 4.201 -6.280 1.00 0.00 Didn't type the following atom: ATOM 19346 QG2 ILE 13 -3.693 2.978 -6.612 1.00 0.00 Didn't type the following atom: ATOM 19347 QD1 ILE 13 0.342 3.591 -4.567 1.00 0.00 Didn't type the following atom: ATOM 19358 QB CYS 14 -1.818 0.659 -0.526 1.00 0.00 Didn't type the following atom: ATOM 19380 QB LYS 15 3.570 3.183 -3.554 1.00 0.00 Didn't type the following atom: ATOM 19381 QG LYS 15 4.531 1.906 -5.314 1.00 0.00 Didn't type the following atom: ATOM 19406 QB TYR 16 4.342 -1.577 0.585 1.00 0.00 Didn't type the following atom: ATOM 19407 QR TYR 16 2.497 -3.684 -1.242 1.00 0.00 Didn't type the following atom: ATOM 19444 QB ALA 18 6.249 -7.998 -3.674 1.00 0.00 Didn't type the following atom: ATOM 19506 QB LYS 22 6.924 -10.592 -6.654 1.00 0.00 Didn't type the following atom: ATOM 19525 QG2 THR 23 3.498 -5.600 -3.572 1.00 0.00 Didn't type the following atom: ATOM 19556 QG1 ILE 25 3.260 1.000 -6.558 1.00 0.00 Didn't type the following atom: ATOM 19557 QG2 ILE 25 0.077 1.654 -6.719 1.00 0.00 Didn't type the following atom: ATOM 19569 QB CYS 26 -1.362 -2.893 -2.980 1.00 0.00 Didn't type the following atom: ATOM 19606 QB CYS 28 -6.074 3.709 -1.598 1.00 0.00 Didn't type the following atom: ATOM 19629 QR TYR 29 -10.070 -2.162 0.322 1.00 0.00 Didn't type the following atom: ATOM 19647 QG2 VAL 30 -7.596 1.405 3.160 1.00 0.00 Didn't type the following atom: ATOM 19648 QQG VAL 30 -8.812 0.456 2.932 1.00 0.00 Didn't type the following atom: ATOM 19711 QB CYS 33 -3.084 7.571 -0.995 1.00 0.00 Didn't type the following atom: ATOM 19728 QD PRO 34 -2.309 8.340 2.889 1.00 0.00 Didn't type the following atom: ATOM 19788 QB ALA 38 0.366 8.785 3.091 1.00 0.00 Didn't type the following atom: ATOM 19825 QB CYS 40 0.292 2.982 2.906 1.00 0.00 Didn't type the following atom: ATOM 19842 QB GLU 41 1.632 -2.373 6.724 1.00 0.00 Didn't type the following atom: ATOM 19843 QG GLU 41 -0.503 -1.108 7.035 1.00 0.00 Didn't type the following atom: ATOM 19864 QB PHE 42 1.064 -4.293 1.368 1.00 0.00 Didn't type the following atom: ATOM 19865 QR PHE 42 -0.663 -6.715 -0.101 1.00 0.00 Didn't type the following atom: ATOM 19879 QB ASP 43 -3.852 -6.998 4.934 1.00 0.00 Didn't type the following atom: ATOM 19914 QR TYR 45 -5.854 -9.882 7.104 1.00 0.00 Didn't type the following atom: ATOM 19936 QB LYS 46 -7.184 -9.569 3.462 1.00 0.00 Didn't type the following atom: ATOM 19970 QB LYS 48 -7.207 -5.091 2.534 1.00 0.00 Didn't type the following atom: ATOM 19985 QB CYS 49 -4.516 -0.996 -0.150 1.00 0.00 Didn't type the following atom: ATOM 20007 QB TYR 50 -3.068 -1.502 6.221 1.00 0.00 Didn't type the following atom: ATOM 20008 QR TYR 50 -5.695 -3.332 7.187 1.00 0.00 Didn't type the following atom: ATOM 20019 QB CYS 51 -3.847 4.404 3.061 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m23.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m23.pdb ############========== now at pdbs/nmr/1afp-m23.pdb 90 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 20046 QG2 THR 2 0.428 -5.496 6.793 1.00 0.00 Didn't type the following atom: ATOM 20068 QB TYR 3 4.322 -4.949 1.636 1.00 0.00 Didn't type the following atom: ATOM 20069 QR TYR 3 3.945 -8.270 1.583 1.00 0.00 Didn't type the following atom: ATOM 20115 QB LYS 6 5.266 5.798 0.022 1.00 0.00 Didn't type the following atom: ATOM 20116 QG LYS 6 6.398 5.109 2.146 1.00 0.00 Didn't type the following atom: ATOM 20130 QB CYS 7 -0.845 4.895 -0.089 1.00 0.00 Didn't type the following atom: ATOM 20152 QB TYR 8 0.236 7.974 -5.019 1.00 0.00 Didn't type the following atom: ATOM 20153 QR TYR 8 3.364 6.959 -4.419 1.00 0.00 Didn't type the following atom: ATOM 20176 QG LYS 9 -3.962 11.466 -0.796 1.00 0.00 Didn't type the following atom: ATOM 20219 QB ASP 11 -1.072 6.361 -7.202 1.00 0.00 Didn't type the following atom: ATOM 20235 QD2 ASN 12 -6.994 6.459 -2.237 1.00 0.00 Didn't type the following atom: ATOM 20255 QG1 ILE 13 -1.002 4.174 -6.391 1.00 0.00 Didn't type the following atom: ATOM 20256 QG2 ILE 13 -3.547 2.885 -6.837 1.00 0.00 Didn't type the following atom: ATOM 20257 QD1 ILE 13 0.461 3.438 -4.744 1.00 0.00 Didn't type the following atom: ATOM 20268 QB CYS 14 -1.438 -0.092 -1.033 1.00 0.00 Didn't type the following atom: ATOM 20290 QB LYS 15 3.577 3.182 -3.424 1.00 0.00 Didn't type the following atom: ATOM 20316 QB TYR 16 4.399 -1.829 0.497 1.00 0.00 Didn't type the following atom: ATOM 20317 QR TYR 16 2.487 -3.574 -1.620 1.00 0.00 Didn't type the following atom: ATOM 20354 QB ALA 18 6.219 -7.791 -3.379 1.00 0.00 Didn't type the following atom: ATOM 20435 QG2 THR 23 3.938 -5.566 -3.736 1.00 0.00 Didn't type the following atom: ATOM 20466 QG1 ILE 25 3.574 1.206 -6.318 1.00 0.00 Didn't type the following atom: ATOM 20467 QG2 ILE 25 0.348 1.540 -6.982 1.00 0.00 Didn't type the following atom: ATOM 20479 QB CYS 26 -1.148 -3.136 -3.819 1.00 0.00 Didn't type the following atom: ATOM 20503 QD LYS 27 -4.421 0.655 -7.911 1.00 0.00 Didn't type the following atom: ATOM 20516 QB CYS 28 -6.029 3.749 -1.941 1.00 0.00 Didn't type the following atom: ATOM 20557 QG2 VAL 30 -10.445 -0.507 3.176 1.00 0.00 Didn't type the following atom: ATOM 20558 QQG VAL 30 -10.850 0.407 4.374 1.00 0.00 Didn't type the following atom: ATOM 20621 QB CYS 33 -3.106 7.411 -1.163 1.00 0.00 Didn't type the following atom: ATOM 20638 QD PRO 34 -2.384 7.923 2.761 1.00 0.00 Didn't type the following atom: ATOM 20698 QB ALA 38 0.510 8.664 3.107 1.00 0.00 Didn't type the following atom: ATOM 20722 QD LYS 39 3.625 2.485 7.698 1.00 0.00 Didn't type the following atom: ATOM 20735 QB CYS 40 -0.202 2.079 3.370 1.00 0.00 Didn't type the following atom: ATOM 20774 QB PHE 42 0.929 -4.191 1.316 1.00 0.00 Didn't type the following atom: ATOM 20775 QR PHE 42 -0.995 -6.478 -0.125 1.00 0.00 Didn't type the following atom: ATOM 20789 QB ASP 43 -3.617 -6.727 5.327 1.00 0.00 Didn't type the following atom: ATOM 20846 QB LYS 46 -7.696 -8.827 4.151 1.00 0.00 Didn't type the following atom: ATOM 20847 QG LYS 46 -6.848 -9.948 6.176 1.00 0.00 Didn't type the following atom: ATOM 20880 QB LYS 48 -7.698 -4.671 2.925 1.00 0.00 Didn't type the following atom: ATOM 20883 QE LYS 48 -9.490 -7.113 4.431 1.00 0.00 Didn't type the following atom: ATOM 20917 QB TYR 50 -3.245 -1.572 6.473 1.00 0.00 Didn't type the following atom: ATOM 20918 QR TYR 50 -5.575 -3.733 7.512 1.00 0.00 Didn't type the following atom: ATOM 20929 QB CSS 51 -4.326 4.064 2.832 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m24.pdb CYS28 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m24.pdb ############========== now at pdbs/nmr/1afp-m24.pdb 91 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 20956 QG2 THR 2 0.195 -5.355 6.852 1.00 0.00 Didn't type the following atom: ATOM 20978 QB TYR 3 3.980 -5.258 1.871 1.00 0.00 Didn't type the following atom: ATOM 20979 QR TYR 3 4.361 -8.579 1.959 1.00 0.00 Didn't type the following atom: ATOM 21025 QB LYS 6 5.298 5.427 -0.404 1.00 0.00 Didn't type the following atom: ATOM 21026 QG LYS 6 6.526 4.809 1.688 1.00 0.00 Didn't type the following atom: ATOM 21040 QB CYS 7 -0.730 4.613 -0.274 1.00 0.00 Didn't type the following atom: ATOM 21063 QR TYR 8 3.252 7.066 -4.532 1.00 0.00 Didn't type the following atom: ATOM 21129 QB ASP 11 -1.280 6.531 -7.357 1.00 0.00 Didn't type the following atom: ATOM 21165 QG1 ILE 13 -1.321 4.413 -6.363 1.00 0.00 Didn't type the following atom: ATOM 21166 QG2 ILE 13 -3.681 2.713 -6.633 1.00 0.00 Didn't type the following atom: ATOM 21167 QD1 ILE 13 0.544 3.475 -5.345 1.00 0.00 Didn't type the following atom: ATOM 21178 QB CYS 14 -1.828 0.776 -0.319 1.00 0.00 Didn't type the following atom: ATOM 21201 QG LYS 15 2.492 1.724 -5.080 1.00 0.00 Didn't type the following atom: ATOM 21203 QE LYS 15 2.991 2.659 -7.524 1.00 0.00 Didn't type the following atom: ATOM 21226 QB TYR 16 3.891 -2.673 0.522 1.00 0.00 Didn't type the following atom: ATOM 21227 QR TYR 16 2.150 -4.695 -1.494 1.00 0.00 Didn't type the following atom: ATOM 21264 QB ALA 18 6.198 -8.199 -4.750 1.00 0.00 Didn't type the following atom: ATOM 21296 QB SER 20 10.246 -11.437 -5.648 1.00 0.00 Didn't type the following atom: ATOM 21377 QG2 ILE 25 -0.137 0.680 -6.131 1.00 0.00 Didn't type the following atom: ATOM 21389 QB CYS 26 -1.585 -2.929 -2.063 1.00 0.00 Didn't type the following atom: ATOM 21426 QB CSS 28 -6.348 4.238 -1.880 1.00 0.00 Didn't type the following atom: ATOM 21467 QG2 VAL 30 -11.371 -0.206 3.197 1.00 0.00 Didn't type the following atom: ATOM 21468 QQG VAL 30 -11.973 0.814 4.213 1.00 0.00 Didn't type the following atom: ATOM 21518 QD LYS 32 -10.016 6.244 -0.322 1.00 0.00 Didn't type the following atom: ATOM 21531 QB CYS 33 -2.900 7.317 -0.836 1.00 0.00 Didn't type the following atom: ATOM 21548 QD PRO 34 -2.172 8.078 2.804 1.00 0.00 Didn't type the following atom: ATOM 21573 QG ARG 35 1.517 12.218 2.756 1.00 0.00 Didn't type the following atom: ATOM 21608 QB ALA 38 0.651 8.613 2.816 1.00 0.00 Didn't type the following atom: ATOM 21645 QB CYS 40 0.168 2.940 3.120 1.00 0.00 Didn't type the following atom: ATOM 21684 QB PHE 42 0.757 -4.034 1.247 1.00 0.00 Didn't type the following atom: ATOM 21685 QR PHE 42 -0.887 -6.583 -0.098 1.00 0.00 Didn't type the following atom: ATOM 21699 QB ASP 43 -3.951 -6.655 4.977 1.00 0.00 Didn't type the following atom: ATOM 21711 QB SER 44 0.892 -10.674 2.941 1.00 0.00 Didn't type the following atom: ATOM 21759 QE LYS 46 -9.401 -7.667 5.264 1.00 0.00 Didn't type the following atom: ATOM 21790 QB LYS 48 -7.380 -4.285 3.306 1.00 0.00 Didn't type the following atom: ATOM 21805 QB CSS 49 -4.796 -0.728 0.060 1.00 0.00 Didn't type the following atom: ATOM 21827 QB TYR 50 -3.135 -0.812 6.752 1.00 0.00 Didn't type the following atom: ATOM 21839 QB CSS 51 -3.947 4.647 2.794 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m25.pdb CYS28 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m25.pdb ############========== now at pdbs/nmr/1afp-m25.pdb 92 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 21866 QG2 THR 2 0.170 -5.321 6.370 1.00 0.00 Didn't type the following atom: ATOM 21888 QB TYR 3 4.300 -5.173 1.365 1.00 0.00 Didn't type the following atom: ATOM 21889 QR TYR 3 3.849 -8.485 1.315 1.00 0.00 Didn't type the following atom: ATOM 21935 QB LYS 6 5.086 5.679 -0.167 1.00 0.00 Didn't type the following atom: ATOM 21950 QB CYS 7 -0.940 4.658 -0.039 1.00 0.00 Didn't type the following atom: ATOM 21972 QB TYR 8 -0.242 7.238 -5.245 1.00 0.00 Didn't type the following atom: ATOM 21973 QR TYR 8 3.040 6.611 -5.114 1.00 0.00 Didn't type the following atom: ATOM 21996 QG LYS 9 -1.718 12.361 -3.517 1.00 0.00 Didn't type the following atom: ATOM 21997 QD LYS 9 -1.761 13.916 -1.695 1.00 0.00 Didn't type the following atom: ATOM 22039 QB ASP 11 -1.620 6.227 -7.239 1.00 0.00 Didn't type the following atom: ATOM 22055 QD2 ASN 12 -7.288 6.323 -1.954 1.00 0.00 Didn't type the following atom: ATOM 22075 QG1 ILE 13 -1.687 4.366 -6.374 1.00 0.00 Didn't type the following atom: ATOM 22076 QG2 ILE 13 -3.923 2.508 -6.464 1.00 0.00 Didn't type the following atom: ATOM 22077 QD1 ILE 13 0.214 3.765 -5.181 1.00 0.00 Didn't type the following atom: ATOM 22088 QB CYS 14 -1.848 1.027 -0.277 1.00 0.00 Didn't type the following atom: ATOM 22111 QG LYS 15 2.449 1.646 -5.245 1.00 0.00 Didn't type the following atom: ATOM 22136 QB TYR 16 4.267 -2.295 0.394 1.00 0.00 Didn't type the following atom: ATOM 22137 QR TYR 16 2.699 -4.446 -1.629 1.00 0.00 Didn't type the following atom: ATOM 22255 QG2 THR 23 6.343 -1.147 -5.796 1.00 0.00 Didn't type the following atom: ATOM 22286 QG1 ILE 25 2.310 -0.318 -7.375 1.00 0.00 Didn't type the following atom: ATOM 22287 QG2 ILE 25 -0.132 0.835 -6.144 1.00 0.00 Didn't type the following atom: ATOM 22299 QB CYS 26 -1.683 -2.904 -1.921 1.00 0.00 Didn't type the following atom: ATOM 22336 QB CSS 28 -6.091 4.118 -0.815 1.00 0.00 Didn't type the following atom: ATOM 22359 QR TYR 29 -10.209 -0.876 2.971 1.00 0.00 Didn't type the following atom: ATOM 22427 QG LYS 32 -6.852 9.044 -0.336 1.00 0.00 Didn't type the following atom: ATOM 22441 QB CYS 33 -3.191 7.240 -1.132 1.00 0.00 Didn't type the following atom: ATOM 22458 QD PRO 34 -2.278 8.111 2.685 1.00 0.00 Didn't type the following atom: ATOM 22518 QB ALA 38 0.589 8.667 2.878 1.00 0.00 Didn't type the following atom: ATOM 22543 QE LYS 39 6.191 1.862 7.895 1.00 0.00 Didn't type the following atom: ATOM 22555 QB CYS 40 -0.274 2.450 3.686 1.00 0.00 Didn't type the following atom: ATOM 22572 QB GLU 41 1.971 -2.606 6.208 1.00 0.00 Didn't type the following atom: ATOM 22594 QB PHE 42 1.002 -4.191 0.829 1.00 0.00 Didn't type the following atom: ATOM 22595 QR PHE 42 -0.954 -6.453 -0.609 1.00 0.00 Didn't type the following atom: ATOM 22609 QB ASP 43 -4.047 -6.559 4.493 1.00 0.00 Didn't type the following atom: ATOM 22644 QR TYR 45 -6.321 -9.318 6.640 1.00 0.00 Didn't type the following atom: ATOM 22667 QG LYS 46 -7.227 -8.284 3.033 1.00 0.00 Didn't type the following atom: ATOM 22668 QD LYS 46 -9.002 -7.585 4.436 1.00 0.00 Didn't type the following atom: ATOM 22700 QB LYS 48 -6.799 -5.099 3.888 1.00 0.00 Didn't type the following atom: ATOM 22702 QD LYS 48 -8.889 -4.167 5.025 1.00 0.00 Didn't type the following atom: ATOM 22737 QB TYR 50 -2.540 -1.226 6.821 1.00 0.00 Didn't type the following atom: ATOM 22738 QR TYR 50 -4.760 -3.407 8.044 1.00 0.00 Didn't type the following atom: ATOM 22749 QB CSS 51 -3.970 4.102 2.867 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m26.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m26.pdb ############========== now at pdbs/nmr/1afp-m26.pdb 93 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 22776 QG2 THR 2 0.600 -5.745 6.721 1.00 0.00 Didn't type the following atom: ATOM 22798 QB TYR 3 4.538 -5.219 1.597 1.00 0.00 Didn't type the following atom: ATOM 22799 QR TYR 3 4.076 -8.530 1.627 1.00 0.00 Didn't type the following atom: ATOM 22845 QB LYS 6 5.144 5.700 -0.324 1.00 0.00 Didn't type the following atom: ATOM 22860 QB CYS 7 -0.746 4.495 -0.326 1.00 0.00 Didn't type the following atom: ATOM 22882 QB TYR 8 -0.291 7.962 -5.046 1.00 0.00 Didn't type the following atom: ATOM 22883 QR TYR 8 2.947 7.190 -4.739 1.00 0.00 Didn't type the following atom: ATOM 22949 QB ASP 11 -1.602 6.424 -7.349 1.00 0.00 Didn't type the following atom: ATOM 22965 QD2 ASN 12 -7.373 6.121 -1.988 1.00 0.00 Didn't type the following atom: ATOM 22985 QG1 ILE 13 -1.611 4.551 -6.686 1.00 0.00 Didn't type the following atom: ATOM 22986 QG2 ILE 13 -3.826 2.672 -6.773 1.00 0.00 Didn't type the following atom: ATOM 22987 QD1 ILE 13 0.337 3.951 -5.572 1.00 0.00 Didn't type the following atom: ATOM 22998 QB CYS 14 -1.415 1.101 -0.595 1.00 0.00 Didn't type the following atom: ATOM 23021 QG LYS 15 2.585 1.884 -5.514 1.00 0.00 Didn't type the following atom: ATOM 23023 QE LYS 15 2.516 3.927 -7.345 1.00 0.00 Didn't type the following atom: ATOM 23046 QB TYR 16 4.211 -2.263 0.237 1.00 0.00 Didn't type the following atom: ATOM 23047 QR TYR 16 2.330 -4.429 -1.482 1.00 0.00 Didn't type the following atom: ATOM 23165 QG2 THR 23 6.681 -1.232 -6.141 1.00 0.00 Didn't type the following atom: ATOM 23197 QG2 ILE 25 0.035 0.946 -6.783 1.00 0.00 Didn't type the following atom: ATOM 23209 QB CYS 26 -1.413 -3.160 -2.372 1.00 0.00 Didn't type the following atom: ATOM 23246 QB CYS 28 -5.972 4.030 -0.790 1.00 0.00 Didn't type the following atom: ATOM 23269 QR TYR 29 -12.509 -1.384 -0.837 1.00 0.00 Didn't type the following atom: ATOM 23310 QB LYS 31 -7.501 2.943 4.783 1.00 0.00 Didn't type the following atom: ATOM 23337 QG LYS 32 -6.944 8.653 -0.136 1.00 0.00 Didn't type the following atom: ATOM 23351 QB CYS 33 -3.098 7.072 -1.032 1.00 0.00 Didn't type the following atom: ATOM 23368 QD PRO 34 -2.242 7.859 2.774 1.00 0.00 Didn't type the following atom: ATOM 23428 QB ALA 38 0.394 8.583 2.715 1.00 0.00 Didn't type the following atom: ATOM 23452 QD LYS 39 3.707 2.726 7.139 1.00 0.00 Didn't type the following atom: ATOM 23465 QB CYS 40 0.223 2.890 3.136 1.00 0.00 Didn't type the following atom: ATOM 23504 QB PHE 42 1.173 -4.297 1.266 1.00 0.00 Didn't type the following atom: ATOM 23505 QR PHE 42 -0.932 -6.364 -0.252 1.00 0.00 Didn't type the following atom: ATOM 23519 QB ASP 43 -3.569 -7.192 5.517 1.00 0.00 Didn't type the following atom: ATOM 23554 QR TYR 45 -6.698 -8.396 6.073 1.00 0.00 Didn't type the following atom: ATOM 23610 QB LYS 48 -7.474 -4.502 3.700 1.00 0.00 Didn't type the following atom: ATOM 23612 QD LYS 48 -8.827 -1.530 2.577 1.00 0.00 Didn't type the following atom: ATOM 23613 QE LYS 48 -8.295 -2.254 4.906 1.00 0.00 Didn't type the following atom: ATOM 23614 QZ LYS 48 -8.771 0.021 5.014 1.00 0.00 Didn't type the following atom: ATOM 23625 QB CSS 49 -4.030 -0.416 0.070 1.00 0.00 Didn't type the following atom: ATOM 23647 QB TYR 50 -2.805 -1.210 6.776 1.00 0.00 Didn't type the following atom: ATOM 23648 QR TYR 50 -5.274 -3.329 7.545 1.00 0.00 Didn't type the following atom: ATOM 23659 QB CSS 51 -3.730 4.722 3.546 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m27.pdb CYS28 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m27.pdb ############========== now at pdbs/nmr/1afp-m27.pdb 94 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 23686 QG2 THR 2 0.400 -5.718 6.923 1.00 0.00 Didn't type the following atom: ATOM 23708 QB TYR 3 4.210 -5.198 1.975 1.00 0.00 Didn't type the following atom: ATOM 23709 QR TYR 3 4.793 -8.489 1.876 1.00 0.00 Didn't type the following atom: ATOM 23755 QB LYS 6 4.928 5.803 0.165 1.00 0.00 Didn't type the following atom: ATOM 23770 QB CYS 7 -1.100 4.645 -0.179 1.00 0.00 Didn't type the following atom: ATOM 23792 QB TYR 8 -0.357 7.693 -5.010 1.00 0.00 Didn't type the following atom: ATOM 23793 QR TYR 8 2.945 7.169 -4.963 1.00 0.00 Didn't type the following atom: ATOM 23815 QB LYS 9 -3.339 11.659 -1.420 1.00 0.00 Didn't type the following atom: ATOM 23859 QB ASP 11 -1.658 6.708 -6.887 1.00 0.00 Didn't type the following atom: ATOM 23875 QD2 ASN 12 -7.077 5.989 -1.738 1.00 0.00 Didn't type the following atom: ATOM 23895 QG1 ILE 13 -1.490 4.562 -6.233 1.00 0.00 Didn't type the following atom: ATOM 23896 QG2 ILE 13 -3.940 2.986 -6.586 1.00 0.00 Didn't type the following atom: ATOM 23897 QD1 ILE 13 0.337 3.389 -5.406 1.00 0.00 Didn't type the following atom: ATOM 23908 QB CYS 14 -1.566 0.883 -0.558 1.00 0.00 Didn't type the following atom: ATOM 23931 QG LYS 15 2.571 1.890 -5.369 1.00 0.00 Didn't type the following atom: ATOM 23956 QB TYR 16 4.004 -2.324 0.447 1.00 0.00 Didn't type the following atom: ATOM 23957 QR TYR 16 2.201 -4.433 -1.420 1.00 0.00 Didn't type the following atom: ATOM 24075 QG2 THR 23 5.820 -1.904 -5.882 1.00 0.00 Didn't type the following atom: ATOM 24107 QG2 ILE 25 -0.192 0.635 -6.720 1.00 0.00 Didn't type the following atom: ATOM 24119 QB CYS 26 -2.148 -3.046 -2.305 1.00 0.00 Didn't type the following atom: ATOM 24156 QB CSS 28 -6.126 4.281 -1.069 1.00 0.00 Didn't type the following atom: ATOM 24179 QR TYR 29 -10.203 -1.730 1.931 1.00 0.00 Didn't type the following atom: ATOM 24197 QG2 VAL 30 -8.780 0.717 3.227 1.00 0.00 Didn't type the following atom: ATOM 24198 QQG VAL 30 -9.502 1.687 4.213 1.00 0.00 Didn't type the following atom: ATOM 24247 QG LYS 32 -6.615 9.767 -1.373 1.00 0.00 Didn't type the following atom: ATOM 24261 QB CYS 33 -2.948 8.467 -0.855 1.00 0.00 Didn't type the following atom: ATOM 24338 QB ALA 38 0.162 8.692 2.943 1.00 0.00 Didn't type the following atom: ATOM 24362 QD LYS 39 3.252 2.825 7.466 1.00 0.00 Didn't type the following atom: ATOM 24375 QB CYS 40 0.071 2.945 3.136 1.00 0.00 Didn't type the following atom: ATOM 24414 QB PHE 42 0.972 -4.033 1.355 1.00 0.00 Didn't type the following atom: ATOM 24415 QR PHE 42 -0.184 -6.942 0.254 1.00 0.00 Didn't type the following atom: ATOM 24429 QB ASP 43 -3.448 -7.940 5.070 1.00 0.00 Didn't type the following atom: ATOM 24464 QR TYR 45 -6.246 -9.830 5.622 1.00 0.00 Didn't type the following atom: ATOM 24520 QB LYS 48 -6.435 -5.859 3.561 1.00 0.00 Didn't type the following atom: ATOM 24521 QG LYS 48 -7.868 -4.023 3.483 1.00 0.00 Didn't type the following atom: ATOM 24523 QE LYS 48 -8.546 -6.852 2.099 1.00 0.00 Didn't type the following atom: ATOM 24535 QB CSS 49 -4.448 -1.559 -0.300 1.00 0.00 Didn't type the following atom: ATOM 24557 QB TYR 50 -3.109 -1.059 6.489 1.00 0.00 Didn't type the following atom: ATOM 24569 QB CSS 51 -4.195 4.107 2.184 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m28.pdb ############========== now at pdbs/nmr/1afp-m28.pdb 95 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 24596 QG2 THR 2 0.479 -5.343 6.367 1.00 0.00 Didn't type the following atom: ATOM 24618 QB TYR 3 4.166 -5.109 1.332 1.00 0.00 Didn't type the following atom: ATOM 24619 QR TYR 3 3.846 -8.437 1.257 1.00 0.00 Didn't type the following atom: ATOM 24665 QB LYS 6 5.166 5.432 -0.388 1.00 0.00 Didn't type the following atom: ATOM 24666 QG LYS 6 6.530 4.880 1.638 1.00 0.00 Didn't type the following atom: ATOM 24680 QB CYS 7 -0.774 4.453 0.099 1.00 0.00 Didn't type the following atom: ATOM 24702 QB TYR 8 -0.195 7.721 -5.009 1.00 0.00 Didn't type the following atom: ATOM 24703 QR TYR 8 3.014 6.836 -4.691 1.00 0.00 Didn't type the following atom: ATOM 24769 QB ASP 11 -1.521 6.353 -7.181 1.00 0.00 Didn't type the following atom: ATOM 24785 QD2 ASN 12 -7.363 5.935 -2.006 1.00 0.00 Didn't type the following atom: ATOM 24805 QG1 ILE 13 -1.830 4.340 -6.361 1.00 0.00 Didn't type the following atom: ATOM 24806 QG2 ILE 13 -4.013 2.419 -6.407 1.00 0.00 Didn't type the following atom: ATOM 24807 QD1 ILE 13 0.130 3.774 -5.249 1.00 0.00 Didn't type the following atom: ATOM 24818 QB CYS 14 -1.896 0.781 -0.225 1.00 0.00 Didn't type the following atom: ATOM 24841 QG LYS 15 2.467 1.554 -5.299 1.00 0.00 Didn't type the following atom: ATOM 24843 QE LYS 15 4.986 3.334 -5.527 1.00 0.00 Didn't type the following atom: ATOM 24866 QB TYR 16 4.321 -2.369 0.406 1.00 0.00 Didn't type the following atom: ATOM 24867 QR TYR 16 2.810 -4.589 -1.587 1.00 0.00 Didn't type the following atom: ATOM 24985 QG2 THR 23 6.316 -1.227 -5.881 1.00 0.00 Didn't type the following atom: ATOM 25017 QG2 ILE 25 -0.281 0.626 -6.158 1.00 0.00 Didn't type the following atom: ATOM 25029 QB CYS 26 -1.647 -2.842 -1.800 1.00 0.00 Didn't type the following atom: ATOM 25066 QB CYS 28 -6.447 3.833 -1.837 1.00 0.00 Didn't type the following atom: ATOM 25089 QR TYR 29 -10.833 -2.114 0.918 1.00 0.00 Didn't type the following atom: ATOM 25107 QG2 VAL 30 -9.700 0.269 2.393 1.00 0.00 Didn't type the following atom: ATOM 25108 QQG VAL 30 -11.154 0.755 2.684 1.00 0.00 Didn't type the following atom: ATOM 25171 QB CYS 33 -2.911 7.156 -0.859 1.00 0.00 Didn't type the following atom: ATOM 25188 QD PRO 34 -2.187 7.954 2.820 1.00 0.00 Didn't type the following atom: ATOM 25248 QB ALA 38 0.702 8.590 2.987 1.00 0.00 Didn't type the following atom: ATOM 25285 QB CYS 40 0.281 2.895 3.081 1.00 0.00 Didn't type the following atom: ATOM 25302 QB GLU 41 1.052 -2.853 6.505 1.00 0.00 Didn't type the following atom: ATOM 25324 QB PHE 42 0.798 -4.249 1.060 1.00 0.00 Didn't type the following atom: ATOM 25325 QR PHE 42 -1.174 -6.421 -0.490 1.00 0.00 Didn't type the following atom: ATOM 25339 QB ASP 43 -3.853 -6.571 5.201 1.00 0.00 Didn't type the following atom: ATOM 25397 QG LYS 46 -6.178 -8.642 5.311 1.00 0.00 Didn't type the following atom: ATOM 25398 QD LYS 46 -7.815 -7.228 6.355 1.00 0.00 Didn't type the following atom: ATOM 25433 QE LYS 48 -8.407 -5.495 6.431 1.00 0.00 Didn't type the following atom: ATOM 25445 QB CYS 49 -5.288 -0.948 0.724 1.00 0.00 Didn't type the following atom: ATOM 25467 QB TYR 50 -2.147 -1.047 6.947 1.00 0.00 Didn't type the following atom: ATOM 25468 QR TYR 50 -4.269 -3.305 8.204 1.00 0.00 Didn't type the following atom: ATOM 25479 QB CYS 51 -3.671 4.329 3.192 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m29.pdb CYS28 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m29.pdb ############========== now at pdbs/nmr/1afp-m29.pdb 96 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 25506 QG2 THR 2 0.692 -5.531 6.972 1.00 0.00 Didn't type the following atom: ATOM 25528 QB TYR 3 4.245 -5.119 1.506 1.00 0.00 Didn't type the following atom: ATOM 25529 QR TYR 3 3.958 -8.450 1.535 1.00 0.00 Didn't type the following atom: ATOM 25575 QB LYS 6 5.248 5.924 -0.047 1.00 0.00 Didn't type the following atom: ATOM 25590 QB CYS 7 -0.828 4.738 -0.146 1.00 0.00 Didn't type the following atom: ATOM 25612 QB TYR 8 -0.026 8.303 -4.819 1.00 0.00 Didn't type the following atom: ATOM 25613 QR TYR 8 3.254 7.770 -4.445 1.00 0.00 Didn't type the following atom: ATOM 25635 QB LYS 9 -3.800 11.544 -1.056 1.00 0.00 Didn't type the following atom: ATOM 25637 QD LYS 9 -2.940 14.212 -0.729 1.00 0.00 Didn't type the following atom: ATOM 25679 QB ASP 11 -1.220 7.284 -7.020 1.00 0.00 Didn't type the following atom: ATOM 25695 QD2 ASN 12 -7.042 6.006 -2.022 1.00 0.00 Didn't type the following atom: ATOM 25715 QG1 ILE 13 -1.037 5.265 -6.278 1.00 0.00 Didn't type the following atom: ATOM 25716 QG2 ILE 13 -3.116 3.386 -7.007 1.00 0.00 Didn't type the following atom: ATOM 25717 QD1 ILE 13 0.617 4.661 -4.763 1.00 0.00 Didn't type the following atom: ATOM 25728 QB CYS 14 -1.262 0.242 -1.261 1.00 0.00 Didn't type the following atom: ATOM 25751 QG LYS 15 3.562 2.196 -5.671 1.00 0.00 Didn't type the following atom: ATOM 25752 QD LYS 15 2.525 4.353 -5.493 1.00 0.00 Didn't type the following atom: ATOM 25776 QB TYR 16 4.710 -1.789 0.203 1.00 0.00 Didn't type the following atom: ATOM 25777 QR TYR 16 2.527 -3.122 -1.951 1.00 0.00 Didn't type the following atom: ATOM 25814 QB ALA 18 6.011 -7.919 -3.638 1.00 0.00 Didn't type the following atom: ATOM 25895 QG2 THR 23 3.206 -5.561 -3.939 1.00 0.00 Didn't type the following atom: ATOM 25927 QG2 ILE 25 0.740 1.983 -7.124 1.00 0.00 Didn't type the following atom: ATOM 25939 QB CYS 26 -1.135 -2.753 -3.571 1.00 0.00 Didn't type the following atom: ATOM 25976 QB CSS 28 -5.961 3.833 -1.374 1.00 0.00 Didn't type the following atom: ATOM 25999 QR TYR 29 -9.873 -2.361 0.396 1.00 0.00 Didn't type the following atom: ATOM 26017 QG2 VAL 30 -7.474 1.587 3.124 1.00 0.00 Didn't type the following atom: ATOM 26018 QQG VAL 30 -8.539 0.500 2.782 1.00 0.00 Didn't type the following atom: ATOM 26067 QG LYS 32 -6.765 9.198 -0.787 1.00 0.00 Didn't type the following atom: ATOM 26081 QB CYS 33 -2.990 7.525 -0.802 1.00 0.00 Didn't type the following atom: ATOM 26098 QD PRO 34 -2.325 8.404 2.975 1.00 0.00 Didn't type the following atom: ATOM 26158 QB ALA 38 0.365 8.779 3.022 1.00 0.00 Didn't type the following atom: ATOM 26195 QB CYS 40 -0.270 2.275 3.249 1.00 0.00 Didn't type the following atom: ATOM 26212 QB GLU 41 1.884 -2.267 6.610 1.00 0.00 Didn't type the following atom: ATOM 26234 QB PHE 42 0.794 -4.511 1.489 1.00 0.00 Didn't type the following atom: ATOM 26235 QR PHE 42 -1.243 -6.799 0.215 1.00 0.00 Didn't type the following atom: ATOM 26249 QB ASP 43 -3.415 -6.804 6.075 1.00 0.00 Didn't type the following atom: ATOM 26284 QR TYR 45 -5.961 -9.413 7.459 1.00 0.00 Didn't type the following atom: ATOM 26306 QB LYS 46 -7.581 -10.113 4.179 1.00 0.00 Didn't type the following atom: ATOM 26342 QD LYS 48 -9.331 -5.371 0.335 1.00 0.00 Didn't type the following atom: ATOM 26355 QB CSS 49 -4.261 -2.120 -0.652 1.00 0.00 Didn't type the following atom: ATOM 26377 QB TYR 50 -3.138 -1.888 6.032 1.00 0.00 Didn't type the following atom: ATOM 26378 QR TYR 50 -5.536 -3.874 7.251 1.00 0.00 Didn't type the following atom: ATOM 26389 QB CSS 51 -4.573 3.556 2.141 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m3.pdb CYS28 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m3.pdb ############========== now at pdbs/nmr/1afp-m3.pdb 97 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 1846 QG2 THR 2 0.268 -5.504 6.708 1.00 0.00 Didn't type the following atom: ATOM 1868 QB TYR 3 4.784 -4.723 2.450 1.00 0.00 Didn't type the following atom: ATOM 1869 QR TYR 3 4.438 -8.002 1.893 1.00 0.00 Didn't type the following atom: ATOM 1915 QB LYS 6 5.012 6.108 0.032 1.00 0.00 Didn't type the following atom: ATOM 1930 QB CYS 7 -0.832 4.849 -0.382 1.00 0.00 Didn't type the following atom: ATOM 1952 QB TYR 8 0.062 8.832 -4.869 1.00 0.00 Didn't type the following atom: ATOM 1953 QR TYR 8 3.298 8.066 -4.519 1.00 0.00 Didn't type the following atom: ATOM 1976 QG LYS 9 -4.239 11.699 -0.382 1.00 0.00 Didn't type the following atom: ATOM 2019 QB ASP 11 -1.253 7.045 -7.094 1.00 0.00 Didn't type the following atom: ATOM 2055 QG1 ILE 13 -1.000 4.984 -6.472 1.00 0.00 Didn't type the following atom: ATOM 2056 QG2 ILE 13 -3.323 3.288 -6.937 1.00 0.00 Didn't type the following atom: ATOM 2057 QD1 ILE 13 0.815 4.062 -5.353 1.00 0.00 Didn't type the following atom: ATOM 2068 QB CYS 14 -1.488 0.752 -0.955 1.00 0.00 Didn't type the following atom: ATOM 2090 QB LYS 15 3.963 2.467 -4.889 1.00 0.00 Didn't type the following atom: ATOM 2091 QG LYS 15 4.470 3.678 -2.757 1.00 0.00 Didn't type the following atom: ATOM 2092 QD LYS 15 4.787 5.365 -4.341 1.00 0.00 Didn't type the following atom: ATOM 2116 QB TYR 16 4.863 -1.317 0.248 1.00 0.00 Didn't type the following atom: ATOM 2117 QR TYR 16 2.513 -3.148 -1.270 1.00 0.00 Didn't type the following atom: ATOM 2154 QB ALA 18 5.675 -7.936 -2.866 1.00 0.00 Didn't type the following atom: ATOM 2235 QG2 THR 23 3.512 -5.546 -3.266 1.00 0.00 Didn't type the following atom: ATOM 2267 QG2 ILE 25 0.380 1.557 -7.184 1.00 0.00 Didn't type the following atom: ATOM 2279 QB CYS 26 -1.412 -2.605 -3.341 1.00 0.00 Didn't type the following atom: ATOM 2316 QB CSS 28 -6.125 4.291 -1.684 1.00 0.00 Didn't type the following atom: ATOM 2357 QG2 VAL 30 -7.065 -1.563 1.850 1.00 0.00 Didn't type the following atom: ATOM 2358 QQG VAL 30 -7.743 -1.118 3.183 1.00 0.00 Didn't type the following atom: ATOM 2407 QG LYS 32 -7.653 8.999 -1.140 1.00 0.00 Didn't type the following atom: ATOM 2421 QB CYS 33 -3.285 7.681 -0.724 1.00 0.00 Didn't type the following atom: ATOM 2438 QD PRO 34 -2.537 8.215 2.994 1.00 0.00 Didn't type the following atom: ATOM 2498 QB ALA 38 0.184 8.588 3.120 1.00 0.00 Didn't type the following atom: ATOM 2523 QE LYS 39 3.226 1.296 6.875 1.00 0.00 Didn't type the following atom: ATOM 2535 QB CYS 40 0.277 2.706 2.760 1.00 0.00 Didn't type the following atom: ATOM 2552 QB GLU 41 1.933 -2.596 6.502 1.00 0.00 Didn't type the following atom: ATOM 2553 QG GLU 41 -0.260 -1.441 6.850 1.00 0.00 Didn't type the following atom: ATOM 2574 QB PHE 42 1.472 -4.622 1.254 1.00 0.00 Didn't type the following atom: ATOM 2575 QR PHE 42 -0.195 -7.096 -0.198 1.00 0.00 Didn't type the following atom: ATOM 2589 QB ASP 43 -3.615 -6.838 4.962 1.00 0.00 Didn't type the following atom: ATOM 2624 QR TYR 45 -6.191 -9.388 6.914 1.00 0.00 Didn't type the following atom: ATOM 2646 QB LYS 46 -7.297 -9.112 3.235 1.00 0.00 Didn't type the following atom: ATOM 2681 QG LYS 48 -8.136 -5.022 1.061 1.00 0.00 Didn't type the following atom: ATOM 2682 QD LYS 48 -7.235 -7.218 1.837 1.00 0.00 Didn't type the following atom: ATOM 2695 QB CYS 49 -2.273 -0.770 0.291 1.00 0.00 Didn't type the following atom: ATOM 2718 QR TYR 50 -5.309 -3.011 7.351 1.00 0.00 Didn't type the following atom: ATOM 2729 QB CSS 51 -4.008 4.533 2.489 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m30.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m30.pdb ############========== now at pdbs/nmr/1afp-m30.pdb 98 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 26416 QG2 THR 2 0.253 -5.369 7.122 1.00 0.00 Didn't type the following atom: ATOM 26438 QB TYR 3 4.093 -5.274 2.136 1.00 0.00 Didn't type the following atom: ATOM 26439 QR TYR 3 4.257 -8.613 2.180 1.00 0.00 Didn't type the following atom: ATOM 26485 QB LYS 6 5.116 5.416 -0.116 1.00 0.00 Didn't type the following atom: ATOM 26500 QB CYS 7 -0.942 4.707 -0.072 1.00 0.00 Didn't type the following atom: ATOM 26522 QB TYR 8 -0.086 7.424 -5.176 1.00 0.00 Didn't type the following atom: ATOM 26523 QR TYR 8 3.145 6.592 -4.953 1.00 0.00 Didn't type the following atom: ATOM 26545 QB LYS 9 -3.173 11.690 -1.687 1.00 0.00 Didn't type the following atom: ATOM 26546 QG LYS 9 -1.418 12.537 -3.260 1.00 0.00 Didn't type the following atom: ATOM 26589 QB ASP 11 -1.548 6.644 -7.365 1.00 0.00 Didn't type the following atom: ATOM 26625 QG1 ILE 13 -1.730 4.685 -6.535 1.00 0.00 Didn't type the following atom: ATOM 26626 QG2 ILE 13 -4.079 2.961 -6.635 1.00 0.00 Didn't type the following atom: ATOM 26627 QD1 ILE 13 0.178 3.860 -5.497 1.00 0.00 Didn't type the following atom: ATOM 26638 QB CYS 14 -2.085 1.306 -0.312 1.00 0.00 Didn't type the following atom: ATOM 26661 QG LYS 15 1.851 1.748 -5.103 1.00 0.00 Didn't type the following atom: ATOM 26662 QD LYS 15 3.476 3.505 -5.582 1.00 0.00 Didn't type the following atom: ATOM 26686 QB TYR 16 3.490 -2.638 0.560 1.00 0.00 Didn't type the following atom: ATOM 26687 QR TYR 16 1.728 -4.716 -1.378 1.00 0.00 Didn't type the following atom: ATOM 26836 QG1 ILE 25 2.095 -0.047 -7.791 1.00 0.00 Didn't type the following atom: ATOM 26837 QG2 ILE 25 -0.340 0.961 -6.442 1.00 0.00 Didn't type the following atom: ATOM 26849 QB CYS 26 -1.976 -3.161 -2.745 1.00 0.00 Didn't type the following atom: ATOM 26886 QB CYS 28 -6.557 4.063 -1.371 1.00 0.00 Didn't type the following atom: ATOM 26927 QG2 VAL 30 -8.202 -0.386 2.002 1.00 0.00 Didn't type the following atom: ATOM 26928 QQG VAL 30 -9.610 -0.884 2.455 1.00 0.00 Didn't type the following atom: ATOM 26950 QB LYS 31 -6.737 3.371 4.731 1.00 0.00 Didn't type the following atom: ATOM 26977 QG LYS 32 -7.920 8.539 -0.847 1.00 0.00 Didn't type the following atom: ATOM 26991 QB CYS 33 -3.414 7.442 -1.077 1.00 0.00 Didn't type the following atom: ATOM 27008 QD PRO 34 -2.246 8.070 2.785 1.00 0.00 Didn't type the following atom: ATOM 27068 QB ALA 38 0.747 8.585 2.935 1.00 0.00 Didn't type the following atom: ATOM 27093 QE LYS 39 5.554 1.358 7.873 1.00 0.00 Didn't type the following atom: ATOM 27105 QB CYS 40 0.328 2.879 3.325 1.00 0.00 Didn't type the following atom: ATOM 27144 QB PHE 42 1.006 -3.810 1.364 1.00 0.00 Didn't type the following atom: ATOM 27145 QR PHE 42 -0.232 -6.649 0.176 1.00 0.00 Didn't type the following atom: ATOM 27159 QB ASP 43 -3.860 -6.378 5.101 1.00 0.00 Didn't type the following atom: ATOM 27194 QR TYR 45 -6.421 -8.899 6.439 1.00 0.00 Didn't type the following atom: ATOM 27217 QG LYS 46 -7.147 -7.842 2.341 1.00 0.00 Didn't type the following atom: ATOM 27250 QB LYS 48 -6.833 -4.861 3.540 1.00 0.00 Didn't type the following atom: ATOM 27251 QG LYS 48 -8.639 -3.843 2.166 1.00 0.00 Didn't type the following atom: ATOM 27252 QD LYS 48 -8.424 -2.671 4.306 1.00 0.00 Didn't type the following atom: ATOM 27265 QB CSS 49 -4.802 -0.702 0.172 1.00 0.00 Didn't type the following atom: ATOM 27287 QB TYR 50 -2.887 -0.920 6.816 1.00 0.00 Didn't type the following atom: ATOM 27288 QR TYR 50 -5.351 -2.923 7.864 1.00 0.00 Didn't type the following atom: ATOM 27299 QB CSS 51 -3.910 4.784 3.228 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m31.pdb ############========== now at pdbs/nmr/1afp-m31.pdb 99 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 27326 QG2 THR 2 0.395 -5.461 6.912 1.00 0.00 Didn't type the following atom: ATOM 27348 QB TYR 3 3.594 -5.307 1.523 1.00 0.00 Didn't type the following atom: ATOM 27349 QR TYR 3 3.860 -8.634 1.309 1.00 0.00 Didn't type the following atom: ATOM 27395 QB LYS 6 5.040 5.257 -0.476 1.00 0.00 Didn't type the following atom: ATOM 27410 QB CYS 7 -0.954 4.226 -0.139 1.00 0.00 Didn't type the following atom: ATOM 27432 QB TYR 8 -0.458 7.545 -5.143 1.00 0.00 Didn't type the following atom: ATOM 27433 QR TYR 8 2.729 6.534 -5.121 1.00 0.00 Didn't type the following atom: ATOM 27455 QB LYS 9 -3.472 11.177 -1.060 1.00 0.00 Didn't type the following atom: ATOM 27499 QB ASP 11 -2.024 6.560 -7.181 1.00 0.00 Didn't type the following atom: ATOM 27515 QD2 ASN 12 -6.751 5.577 -1.652 1.00 0.00 Didn't type the following atom: ATOM 27535 QG1 ILE 13 -1.993 4.550 -6.452 1.00 0.00 Didn't type the following atom: ATOM 27536 QG2 ILE 13 -4.344 2.831 -6.535 1.00 0.00 Didn't type the following atom: ATOM 27537 QD1 ILE 13 -0.038 3.682 -5.547 1.00 0.00 Didn't type the following atom: ATOM 27548 QB CYS 14 -1.883 1.063 -0.283 1.00 0.00 Didn't type the following atom: ATOM 27570 QB LYS 15 3.365 0.671 -4.719 1.00 0.00 Didn't type the following atom: ATOM 27571 QG LYS 15 2.881 2.894 -4.072 1.00 0.00 Didn't type the following atom: ATOM 27572 QD LYS 15 4.496 2.933 -2.374 1.00 0.00 Didn't type the following atom: ATOM 27596 QB TYR 16 5.027 -2.046 0.352 1.00 0.00 Didn't type the following atom: ATOM 27597 QR TYR 16 2.867 -4.148 -1.097 1.00 0.00 Didn't type the following atom: ATOM 27715 QG2 THR 23 6.396 -1.292 -6.025 1.00 0.00 Didn't type the following atom: ATOM 27747 QG2 ILE 25 -0.126 0.565 -6.408 1.00 0.00 Didn't type the following atom: ATOM 27759 QB CYS 26 -1.963 -3.683 -2.811 1.00 0.00 Didn't type the following atom: ATOM 27796 QB CYS 28 -5.892 3.724 -1.398 1.00 0.00 Didn't type the following atom: ATOM 27819 QR TYR 29 -9.869 0.284 2.923 1.00 0.00 Didn't type the following atom: ATOM 27860 QB LYS 31 -8.088 3.374 4.787 1.00 0.00 Didn't type the following atom: ATOM 27887 QG LYS 32 -6.627 8.802 -0.624 1.00 0.00 Didn't type the following atom: ATOM 27901 QB CYS 33 -2.978 7.102 -0.752 1.00 0.00 Didn't type the following atom: ATOM 27918 QD PRO 34 -2.010 8.130 2.874 1.00 0.00 Didn't type the following atom: ATOM 27978 QB ALA 38 0.659 8.456 2.746 1.00 0.00 Didn't type the following atom: ATOM 28015 QB CYS 40 -0.382 2.398 3.810 1.00 0.00 Didn't type the following atom: ATOM 28054 QB PHE 42 0.370 -3.991 1.193 1.00 0.00 Didn't type the following atom: ATOM 28055 QR PHE 42 -1.123 -6.774 0.175 1.00 0.00 Didn't type the following atom: ATOM 28069 QB ASP 43 -4.065 -7.235 5.403 1.00 0.00 Didn't type the following atom: ATOM 28081 QB SER 44 0.188 -11.132 3.432 1.00 0.00 Didn't type the following atom: ATOM 28160 QB LYS 48 -7.352 -4.249 4.148 1.00 0.00 Didn't type the following atom: ATOM 28175 QB CYS 49 -4.728 -0.416 0.615 1.00 0.00 Didn't type the following atom: ATOM 28198 QR TYR 50 -5.221 -2.647 7.805 1.00 0.00 Didn't type the following atom: ATOM 28209 QB CYS 51 -3.451 5.320 3.650 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m32.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m32.pdb ############========== now at pdbs/nmr/1afp-m32.pdb 100 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 28236 QG2 THR 2 0.447 -5.373 6.925 1.00 0.00 Didn't type the following atom: ATOM 28258 QB TYR 3 4.038 -5.306 1.836 1.00 0.00 Didn't type the following atom: ATOM 28259 QR TYR 3 4.162 -8.646 1.766 1.00 0.00 Didn't type the following atom: ATOM 28305 QB LYS 6 5.045 5.536 -0.023 1.00 0.00 Didn't type the following atom: ATOM 28320 QB CYS 7 -0.914 4.720 -0.357 1.00 0.00 Didn't type the following atom: ATOM 28342 QB TYR 8 0.097 7.930 -5.108 1.00 0.00 Didn't type the following atom: ATOM 28343 QR TYR 8 3.255 6.974 -4.566 1.00 0.00 Didn't type the following atom: ATOM 28366 QG LYS 9 -4.000 11.466 -0.922 1.00 0.00 Didn't type the following atom: ATOM 28409 QB ASP 11 -1.228 6.223 -7.188 1.00 0.00 Didn't type the following atom: ATOM 28425 QD2 ASN 12 -7.054 6.416 -2.118 1.00 0.00 Didn't type the following atom: ATOM 28445 QG1 ILE 13 -1.330 4.144 -6.340 1.00 0.00 Didn't type the following atom: ATOM 28447 QD1 ILE 13 0.438 3.217 -5.152 1.00 0.00 Didn't type the following atom: ATOM 28458 QB CYS 14 -1.844 0.769 -0.466 1.00 0.00 Didn't type the following atom: ATOM 28481 QG LYS 15 2.658 1.623 -5.331 1.00 0.00 Didn't type the following atom: ATOM 28483 QE LYS 15 2.868 3.452 -7.135 1.00 0.00 Didn't type the following atom: ATOM 28506 QB TYR 16 3.592 -2.751 0.408 1.00 0.00 Didn't type the following atom: ATOM 28507 QR TYR 16 1.930 -4.698 -1.743 1.00 0.00 Didn't type the following atom: ATOM 28531 QD LYS 17 10.769 -4.812 -2.099 1.00 0.00 Didn't type the following atom: ATOM 28544 QB ALA 18 6.022 -8.236 -4.774 1.00 0.00 Didn't type the following atom: ATOM 28606 QB LYS 22 7.644 -8.111 -7.422 1.00 0.00 Didn't type the following atom: ATOM 28657 QG2 ILE 25 -0.068 0.981 -6.542 1.00 0.00 Didn't type the following atom: ATOM 28669 QB CYS 26 -1.173 -3.119 -2.497 1.00 0.00 Didn't type the following atom: ATOM 28706 QB CYS 28 -6.355 3.965 -1.523 1.00 0.00 Didn't type the following atom: ATOM 28729 QR TYR 29 -12.150 -0.796 1.171 1.00 0.00 Didn't type the following atom: ATOM 28747 QG2 VAL 30 -11.541 0.236 3.662 1.00 0.00 Didn't type the following atom: ATOM 28811 QB CYS 33 -3.082 7.402 -1.219 1.00 0.00 Didn't type the following atom: ATOM 28828 QD PRO 34 -2.286 8.000 2.689 1.00 0.00 Didn't type the following atom: ATOM 28888 QB ALA 38 0.399 8.527 2.789 1.00 0.00 Didn't type the following atom: ATOM 28925 QB CYS 40 0.130 2.787 3.050 1.00 0.00 Didn't type the following atom: ATOM 28964 QB PHE 42 0.753 -4.247 1.221 1.00 0.00 Didn't type the following atom: ATOM 28965 QR PHE 42 -1.009 -6.732 -0.094 1.00 0.00 Didn't type the following atom: ATOM 28979 QB ASP 43 -3.458 -6.767 6.210 1.00 0.00 Didn't type the following atom: ATOM 28991 QB SER 44 0.581 -10.832 2.935 1.00 0.00 Didn't type the following atom: ATOM 29072 QD LYS 48 -10.197 -4.194 2.901 1.00 0.00 Didn't type the following atom: ATOM 29085 QB CSS 49 -4.620 -0.589 0.272 1.00 0.00 Didn't type the following atom: ATOM 29107 QB TYR 50 -3.077 -0.933 6.936 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m33.pdb CYS28 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m33.pdb ############========== now at pdbs/nmr/1afp-m33.pdb 101 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 29146 QG2 THR 2 0.638 -5.754 6.928 1.00 0.00 Didn't type the following atom: ATOM 29168 QB TYR 3 4.478 -5.351 1.532 1.00 0.00 Didn't type the following atom: ATOM 29169 QR TYR 3 4.294 -8.688 1.652 1.00 0.00 Didn't type the following atom: ATOM 29215 QB LYS 6 5.262 5.774 0.045 1.00 0.00 Didn't type the following atom: ATOM 29216 QG LYS 6 6.307 4.795 2.099 1.00 0.00 Didn't type the following atom: ATOM 29230 QB CYS 7 -0.409 4.569 0.249 1.00 0.00 Didn't type the following atom: ATOM 29253 QR TYR 8 3.465 7.431 -4.387 1.00 0.00 Didn't type the following atom: ATOM 29319 QB ASP 11 -0.985 6.689 -7.337 1.00 0.00 Didn't type the following atom: ATOM 29356 QG2 ILE 13 -3.379 3.029 -6.988 1.00 0.00 Didn't type the following atom: ATOM 29357 QD1 ILE 13 0.658 4.305 -5.263 1.00 0.00 Didn't type the following atom: ATOM 29368 QB CYS 14 -1.094 -0.282 -1.248 1.00 0.00 Didn't type the following atom: ATOM 29390 QB LYS 15 3.419 3.492 -3.903 1.00 0.00 Didn't type the following atom: ATOM 29416 QB TYR 16 4.472 -1.174 0.270 1.00 0.00 Didn't type the following atom: ATOM 29417 QR TYR 16 2.318 -3.347 -1.079 1.00 0.00 Didn't type the following atom: ATOM 29454 QB ALA 18 5.176 -7.702 -2.972 1.00 0.00 Didn't type the following atom: ATOM 29472 QB GLN 19 7.321 -10.722 1.099 1.00 0.00 Didn't type the following atom: ATOM 29535 QG2 THR 23 2.656 -5.419 -3.741 1.00 0.00 Didn't type the following atom: ATOM 29566 QG1 ILE 25 3.223 1.094 -6.825 1.00 0.00 Didn't type the following atom: ATOM 29567 QG2 ILE 25 0.085 1.670 -7.335 1.00 0.00 Didn't type the following atom: ATOM 29579 QB CYS 26 -1.659 -2.468 -3.459 1.00 0.00 Didn't type the following atom: ATOM 29616 QB CSS 28 -6.096 4.341 -1.487 1.00 0.00 Didn't type the following atom: ATOM 29639 QR TYR 29 -9.546 -1.365 1.477 1.00 0.00 Didn't type the following atom: ATOM 29680 QB LYS 31 -8.171 3.434 3.102 1.00 0.00 Didn't type the following atom: ATOM 29707 QG LYS 32 -7.162 9.312 -0.969 1.00 0.00 Didn't type the following atom: ATOM 29721 QB CYS 33 -2.830 8.267 -0.511 1.00 0.00 Didn't type the following atom: ATOM 29738 QD PRO 34 -2.279 8.829 3.375 1.00 0.00 Didn't type the following atom: ATOM 29798 QB ALA 38 0.377 8.469 3.097 1.00 0.00 Didn't type the following atom: ATOM 29835 QB CYS 40 -0.184 1.872 3.081 1.00 0.00 Didn't type the following atom: ATOM 29852 QB GLU 41 2.016 -2.617 6.669 1.00 0.00 Didn't type the following atom: ATOM 29874 QB PHE 42 1.069 -4.710 1.471 1.00 0.00 Didn't type the following atom: ATOM 29875 QR PHE 42 -0.777 -7.113 0.120 1.00 0.00 Didn't type the following atom: ATOM 29889 QB ASP 43 -3.248 -7.306 5.769 1.00 0.00 Didn't type the following atom: ATOM 29980 QB LYS 48 -6.989 -5.245 3.107 1.00 0.00 Didn't type the following atom: ATOM 29995 QB CYS 49 -3.243 -1.996 -0.261 1.00 0.00 Didn't type the following atom: ATOM 30018 QR TYR 50 -5.255 -3.582 7.171 1.00 0.00 Didn't type the following atom: ATOM 30029 QB CSS 51 -4.294 3.928 2.098 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m34.pdb ############========== now at pdbs/nmr/1afp-m34.pdb 102 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 Didn't type the following atom: ATOM 30056 QG2 THR 2 0.846 -5.940 6.810 1.00 0.00 Didn't type the following atom: ATOM 30078 QB TYR 3 4.997 -5.252 1.682 1.00 0.00 Didn't type the following atom: ATOM 30079 QR TYR 3 4.394 -8.541 1.649 1.00 0.00 Didn't type the following atom: ATOM 30125 QB LYS 6 4.954 5.964 0.386 1.00 0.00 Didn't type the following atom: ATOM 30140 QB CYS 7 -0.942 4.513 -0.211 1.00 0.00 Didn't type the following atom: ATOM 30162 QB TYR 8 -0.057 8.296 -4.704 1.00 0.00 Didn't type the following atom: ATOM 30163 QR TYR 8 3.223 7.759 -4.342 1.00 0.00 Didn't type the following atom: ATOM 30185 QB LYS 9 -3.983 11.502 -1.313 1.00 0.00 Didn't type the following atom: ATOM 30229 QB ASP 11 -1.185 7.311 -7.092 1.00 0.00 Didn't type the following atom: ATOM 30265 QG1 ILE 13 -0.716 5.020 -6.219 1.00 0.00 Didn't type the following atom: ATOM 30266 QG2 ILE 13 -3.084 3.559 -7.068 1.00 0.00 Didn't type the following atom: ATOM 30267 QD1 ILE 13 0.902 3.902 -4.982 1.00 0.00 Didn't type the following atom: ATOM 30278 QB CYS 14 -1.430 0.791 -1.028 1.00 0.00 Didn't type the following atom: ATOM 30300 QB LYS 15 4.185 2.385 -4.787 1.00 0.00 Didn't type the following atom: ATOM 30301 QG LYS 15 4.684 3.532 -2.618 1.00 0.00 Didn't type the following atom: ATOM 30302 QD LYS 15 5.136 5.273 -4.073 1.00 0.00 Didn't type the following atom: ATOM 30326 QB TYR 16 4.787 -1.638 0.291 1.00 0.00 Didn't type the following atom: ATOM 30327 QR TYR 16 2.544 -3.329 -1.523 1.00 0.00 Didn't type the following atom: ATOM 30364 QB ALA 18 5.759 -8.033 -3.186 1.00 0.00 Didn't type the following atom: ATOM 30382 QB GLN 19 6.664 -11.132 1.129 1.00 0.00 Didn't type the following atom: ATOM 30404 QA GLY 21 9.576 -7.491 -4.642 1.00 0.00 Didn't type the following atom: ATOM 30445 QG2 THR 23 3.616 -5.676 -3.624 1.00 0.00 Didn't type the following atom: ATOM 30477 QG2 ILE 25 0.672 1.620 -7.200 1.00 0.00 Didn't type the following atom: ATOM 30489 QB CYS 26 -1.158 -2.793 -3.600 1.00 0.00 Didn't type the following atom: ATOM 30526 QB CYS 28 -6.022 4.240 -1.861 1.00 0.00 Didn't type the following atom: ATOM 30549 QR TYR 29 -9.774 -1.973 0.738 1.00 0.00 Didn't type the following atom: ATOM 30631 QB CYS 33 -3.303 8.302 -0.842 1.00 0.00 Didn't type the following atom: ATOM 30648 QD PRO 34 -2.886 8.649 3.035 1.00 0.00 Didn't type the following atom: ATOM 30708 QB ALA 38 -0.121 8.410 3.188 1.00 0.00 Didn't type the following atom: ATOM 30732 QD LYS 39 3.522 2.284 7.515 1.00 0.00 Didn't type the following atom: ATOM 30745 QB CYS 40 -0.278 1.877 3.309 1.00 0.00 Didn't type the following atom: ATOM 30784 QB PHE 42 1.656 -4.702 1.345 1.00 0.00 Didn't type the following atom: ATOM 30785 QR PHE 42 -0.055 -7.143 -0.113 1.00 0.00 Didn't type the following atom: ATOM 30799 QB ASP 43 -3.036 -7.018 5.491 1.00 0.00 Didn't type the following atom: ATOM 30834 QR TYR 45 -5.518 -9.450 7.298 1.00 0.00 Didn't type the following atom: ATOM 30890 QB LYS 48 -6.447 -5.453 3.281 1.00 0.00 Didn't type the following atom: ATOM 30927 QB TYR 50 -2.717 -0.991 6.114 1.00 0.00 Didn't type the following atom: ATOM 30928 QR TYR 50 -4.887 -3.294 7.193 1.00 0.00 Didn't type the following atom: ATOM 30939 QB CYS 51 -4.250 4.085 1.854 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m35.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m35.pdb ############========== now at pdbs/nmr/1afp-m35.pdb 103 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 30966 QG2 THR 2 0.571 -5.772 6.880 1.00 0.00 Didn't type the following atom: ATOM 30988 QB TYR 3 4.252 -5.286 1.498 1.00 0.00 Didn't type the following atom: ATOM 30989 QR TYR 3 3.842 -8.604 1.544 1.00 0.00 Didn't type the following atom: ATOM 31035 QB LYS 6 5.093 5.515 -0.353 1.00 0.00 Didn't type the following atom: ATOM 31050 QB CYS 7 -0.830 4.503 -0.159 1.00 0.00 Didn't type the following atom: ATOM 31072 QB TYR 8 -0.231 7.858 -5.097 1.00 0.00 Didn't type the following atom: ATOM 31073 QR TYR 8 3.006 7.038 -4.926 1.00 0.00 Didn't type the following atom: ATOM 31139 QB ASP 11 -1.642 6.618 -7.303 1.00 0.00 Didn't type the following atom: ATOM 31155 QD2 ASN 12 -7.012 5.909 -1.690 1.00 0.00 Didn't type the following atom: ATOM 31175 QG1 ILE 13 -1.272 4.554 -6.322 1.00 0.00 Didn't type the following atom: ATOM 31176 QG2 ILE 13 -3.779 3.158 -6.785 1.00 0.00 Didn't type the following atom: ATOM 31177 QD1 ILE 13 0.408 3.482 -5.127 1.00 0.00 Didn't type the following atom: ATOM 31188 QB CYS 14 -1.601 0.881 -0.665 1.00 0.00 Didn't type the following atom: ATOM 31210 QB LYS 15 3.882 2.133 -4.673 1.00 0.00 Didn't type the following atom: ATOM 31211 QG LYS 15 4.808 2.811 -2.447 1.00 0.00 Didn't type the following atom: ATOM 31212 QD LYS 15 5.211 4.636 -3.923 1.00 0.00 Didn't type the following atom: ATOM 31236 QB TYR 16 3.915 -2.287 0.079 1.00 0.00 Didn't type the following atom: ATOM 31237 QR TYR 16 2.166 -4.416 -1.815 1.00 0.00 Didn't type the following atom: ATOM 31355 QG2 THR 23 6.856 -1.396 -6.191 1.00 0.00 Didn't type the following atom: ATOM 31387 QG2 ILE 25 0.269 1.047 -6.500 1.00 0.00 Didn't type the following atom: ATOM 31436 QB CYS 28 -5.869 4.082 -1.305 1.00 0.00 Didn't type the following atom: ATOM 31459 QR TYR 29 -11.373 -1.656 0.275 1.00 0.00 Didn't type the following atom: ATOM 31527 QG LYS 32 -6.691 9.264 -1.013 1.00 0.00 Didn't type the following atom: ATOM 31541 QB CYS 33 -2.348 8.175 -0.039 1.00 0.00 Didn't type the following atom: ATOM 31618 QB ALA 38 0.562 8.558 2.906 1.00 0.00 Didn't type the following atom: ATOM 31641 QG LYS 39 5.050 3.084 5.705 1.00 0.00 Didn't type the following atom: ATOM 31655 QB CYS 40 -0.274 2.188 3.476 1.00 0.00 Didn't type the following atom: ATOM 31694 QB PHE 42 0.861 -4.524 1.353 1.00 0.00 Didn't type the following atom: ATOM 31695 QR PHE 42 -1.051 -6.946 0.133 1.00 0.00 Didn't type the following atom: ATOM 31709 QB ASP 43 -3.558 -6.654 5.847 1.00 0.00 Didn't type the following atom: ATOM 31744 QR TYR 45 -6.405 -9.155 7.515 1.00 0.00 Didn't type the following atom: ATOM 31800 QB LYS 48 -7.317 -4.908 3.483 1.00 0.00 Didn't type the following atom: ATOM 31837 QB TYR 50 -3.049 -1.209 6.748 1.00 0.00 Didn't type the following atom: ATOM 31849 QB CSS 51 -4.104 3.893 2.496 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m36.pdb CYS40 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m36.pdb ############========== now at pdbs/nmr/1afp-m36.pdb 104 ===========############# ------- changing CYS 40 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 31876 QG2 THR 2 0.800 -5.623 6.948 1.00 0.00 Didn't type the following atom: ATOM 31898 QB TYR 3 4.602 -5.036 1.710 1.00 0.00 Didn't type the following atom: ATOM 31899 QR TYR 3 4.238 -8.357 1.851 1.00 0.00 Didn't type the following atom: ATOM 31945 QB LYS 6 5.252 6.048 0.009 1.00 0.00 Didn't type the following atom: ATOM 31960 QB CYS 7 -0.736 4.970 -0.379 1.00 0.00 Didn't type the following atom: ATOM 31983 QR TYR 8 3.345 7.971 -4.159 1.00 0.00 Didn't type the following atom: ATOM 32006 QG LYS 9 -4.337 11.508 -0.354 1.00 0.00 Didn't type the following atom: ATOM 32049 QB ASP 11 -0.986 7.189 -7.053 1.00 0.00 Didn't type the following atom: ATOM 32065 QD2 ASN 12 -6.903 6.300 -2.208 1.00 0.00 Didn't type the following atom: ATOM 32086 QG2 ILE 13 -3.080 3.552 -7.057 1.00 0.00 Didn't type the following atom: ATOM 32087 QD1 ILE 13 0.829 4.043 -4.769 1.00 0.00 Didn't type the following atom: ATOM 32098 QB CYS 14 -1.518 0.943 -0.918 1.00 0.00 Didn't type the following atom: ATOM 32120 QB LYS 15 3.998 2.417 -4.799 1.00 0.00 Didn't type the following atom: ATOM 32121 QG LYS 15 4.698 3.588 -2.711 1.00 0.00 Didn't type the following atom: ATOM 32123 QE LYS 15 5.240 3.516 -5.930 1.00 0.00 Didn't type the following atom: ATOM 32146 QB TYR 16 4.854 -1.304 0.374 1.00 0.00 Didn't type the following atom: ATOM 32147 QR TYR 16 2.717 -3.277 -1.277 1.00 0.00 Didn't type the following atom: ATOM 32171 QD LYS 17 10.353 -5.660 -2.488 1.00 0.00 Didn't type the following atom: ATOM 32184 QB ALA 18 5.675 -7.973 -3.075 1.00 0.00 Didn't type the following atom: ATOM 32265 QG2 THR 23 3.465 -5.578 -3.488 1.00 0.00 Didn't type the following atom: ATOM 32296 QG1 ILE 25 3.580 1.270 -6.368 1.00 0.00 Didn't type the following atom: ATOM 32297 QG2 ILE 25 0.536 1.658 -7.083 1.00 0.00 Didn't type the following atom: ATOM 32309 QB CYS 26 -1.413 -2.811 -3.799 1.00 0.00 Didn't type the following atom: ATOM 32346 QB CYS 28 -5.795 3.917 -1.438 1.00 0.00 Didn't type the following atom: ATOM 32369 QR TYR 29 -9.978 -1.671 1.223 1.00 0.00 Didn't type the following atom: ATOM 32410 QB LYS 31 -7.444 2.739 4.158 1.00 0.00 Didn't type the following atom: ATOM 32451 QB CYS 33 -3.074 7.584 -1.042 1.00 0.00 Didn't type the following atom: ATOM 32468 QD PRO 34 -2.370 7.785 2.929 1.00 0.00 Didn't type the following atom: ATOM 32528 QB ALA 38 0.264 8.653 3.079 1.00 0.00 Didn't type the following atom: ATOM 32565 QB CSS 40 0.369 2.743 2.882 1.00 0.00 Didn't type the following atom: ATOM 32582 QB GLU 41 1.976 -2.478 6.811 1.00 0.00 Didn't type the following atom: ATOM 32604 QB PHE 42 1.229 -4.402 1.440 1.00 0.00 Didn't type the following atom: ATOM 32605 QR PHE 42 -0.678 -6.720 0.026 1.00 0.00 Didn't type the following atom: ATOM 32619 QB ASP 43 -3.299 -6.834 5.657 1.00 0.00 Didn't type the following atom: ATOM 32654 QR TYR 45 -5.812 -9.417 7.343 1.00 0.00 Didn't type the following atom: ATOM 32676 QB LYS 46 -7.286 -9.603 3.808 1.00 0.00 Didn't type the following atom: ATOM 32710 QB LYS 48 -6.791 -5.274 2.981 1.00 0.00 Didn't type the following atom: ATOM 32713 QE LYS 48 -9.019 -7.232 3.667 1.00 0.00 Didn't type the following atom: ATOM 32747 QB TYR 50 -2.948 -1.328 6.383 1.00 0.00 Didn't type the following atom: ATOM 32748 QR TYR 50 -5.321 -3.487 7.324 1.00 0.00 Didn't type the following atom: ATOM 32759 QB CSS 51 -3.328 3.498 1.789 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m37.pdb CYS28 / SG CYS51 / SG adding sulpur bridge CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m37.pdb ############========== now at pdbs/nmr/1afp-m37.pdb 105 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 32786 QG2 THR 2 0.656 -5.856 7.002 1.00 0.00 Didn't type the following atom: ATOM 32808 QB TYR 3 4.615 -4.960 2.365 1.00 0.00 Didn't type the following atom: ATOM 32809 QR TYR 3 3.900 -8.197 1.923 1.00 0.00 Didn't type the following atom: ATOM 32856 QG LYS 6 6.099 5.154 2.360 1.00 0.00 Didn't type the following atom: ATOM 32870 QB CYS 7 -0.858 4.215 -0.289 1.00 0.00 Didn't type the following atom: ATOM 32892 QB TYR 8 0.106 8.305 -4.875 1.00 0.00 Didn't type the following atom: ATOM 32893 QR TYR 8 3.199 7.107 -4.450 1.00 0.00 Didn't type the following atom: ATOM 32915 QB LYS 9 -3.920 11.414 -1.290 1.00 0.00 Didn't type the following atom: ATOM 32959 QB ASP 11 -1.289 6.830 -7.378 1.00 0.00 Didn't type the following atom: ATOM 32995 QG1 ILE 13 -1.181 4.994 -6.812 1.00 0.00 Didn't type the following atom: ATOM 32997 QD1 ILE 13 0.705 4.318 -5.636 1.00 0.00 Didn't type the following atom: ATOM 33008 QB CYS 14 -1.452 0.807 -0.941 1.00 0.00 Didn't type the following atom: ATOM 33030 QB LYS 15 3.909 3.469 -3.899 1.00 0.00 Didn't type the following atom: ATOM 33031 QG LYS 15 4.434 2.209 -5.883 1.00 0.00 Didn't type the following atom: ATOM 33056 QB TYR 16 4.758 -1.345 0.008 1.00 0.00 Didn't type the following atom: ATOM 33057 QR TYR 16 2.543 -3.186 -1.690 1.00 0.00 Didn't type the following atom: ATOM 33094 QB ALA 18 6.428 -7.363 -3.525 1.00 0.00 Didn't type the following atom: ATOM 33175 QG2 THR 23 3.593 -5.283 -3.872 1.00 0.00 Didn't type the following atom: ATOM 33206 QG1 ILE 25 3.398 1.147 -7.187 1.00 0.00 Didn't type the following atom: ATOM 33207 QG2 ILE 25 0.204 1.752 -7.230 1.00 0.00 Didn't type the following atom: ATOM 33219 QB CYS 26 -1.026 -2.487 -3.296 1.00 0.00 Didn't type the following atom: ATOM 33242 QG LYS 27 -7.216 1.888 -5.464 1.00 0.00 Didn't type the following atom: ATOM 33256 QB CSS 28 -6.238 3.974 -1.551 1.00 0.00 Didn't type the following atom: ATOM 33279 QR TYR 29 -10.474 -2.978 0.484 1.00 0.00 Didn't type the following atom: ATOM 33297 QG2 VAL 30 -7.116 1.232 2.457 1.00 0.00 Didn't type the following atom: ATOM 33298 QQG VAL 30 -8.160 0.182 2.950 1.00 0.00 Didn't type the following atom: ATOM 33347 QG LYS 32 -7.439 9.024 -1.706 1.00 0.00 Didn't type the following atom: ATOM 33361 QB CYS 33 -2.609 8.251 -0.253 1.00 0.00 Didn't type the following atom: ATOM 33378 QD PRO 34 -2.516 8.400 2.906 1.00 0.00 Didn't type the following atom: ATOM 33438 QB ALA 38 0.101 8.435 3.098 1.00 0.00 Didn't type the following atom: ATOM 33475 QB CYS 40 0.465 2.612 2.886 1.00 0.00 Didn't type the following atom: ATOM 33492 QB GLU 41 2.115 -2.660 6.688 1.00 0.00 Didn't type the following atom: ATOM 33514 QB PHE 42 1.244 -4.725 1.426 1.00 0.00 Didn't type the following atom: ATOM 33515 QR PHE 42 -0.630 -7.142 0.139 1.00 0.00 Didn't type the following atom: ATOM 33529 QB ASP 43 -3.395 -7.604 5.615 1.00 0.00 Didn't type the following atom: ATOM 33620 QB LYS 48 -6.782 -4.562 3.738 1.00 0.00 Didn't type the following atom: ATOM 33657 QB TYR 50 -2.400 -0.868 6.519 1.00 0.00 Didn't type the following atom: ATOM 33658 QR TYR 50 -4.487 -3.197 7.703 1.00 0.00 Didn't type the following atom: ATOM 33669 QB CSS 51 -4.028 4.098 2.186 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m38.pdb ############========== now at pdbs/nmr/1afp-m38.pdb 106 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 33696 QG2 THR 2 0.596 -5.966 7.070 1.00 0.00 Didn't type the following atom: ATOM 33718 QB TYR 3 4.384 -5.500 1.846 1.00 0.00 Didn't type the following atom: ATOM 33719 QR TYR 3 4.932 -8.797 1.746 1.00 0.00 Didn't type the following atom: ATOM 33765 QB LYS 6 4.860 5.744 0.432 1.00 0.00 Didn't type the following atom: ATOM 33780 QB CYS 7 -1.147 4.598 -0.233 1.00 0.00 Didn't type the following atom: ATOM 33802 QB TYR 8 0.147 8.458 -4.628 1.00 0.00 Didn't type the following atom: ATOM 33803 QR TYR 8 3.338 7.608 -4.101 1.00 0.00 Didn't type the following atom: ATOM 33825 QB LYS 9 -3.859 11.715 -1.243 1.00 0.00 Didn't type the following atom: ATOM 33827 QD LYS 9 -3.072 13.970 -3.643 1.00 0.00 Didn't type the following atom: ATOM 33869 QB ASP 11 -1.055 7.187 -6.910 1.00 0.00 Didn't type the following atom: ATOM 33905 QG1 ILE 13 -0.857 5.086 -6.279 1.00 0.00 Didn't type the following atom: ATOM 33906 QG2 ILE 13 -3.243 3.633 -7.109 1.00 0.00 Didn't type the following atom: ATOM 33907 QD1 ILE 13 0.783 3.914 -5.125 1.00 0.00 Didn't type the following atom: ATOM 33918 QB CYS 14 -1.475 0.191 -1.238 1.00 0.00 Didn't type the following atom: ATOM 33940 QB LYS 15 3.807 2.212 -4.681 1.00 0.00 Didn't type the following atom: ATOM 33941 QG LYS 15 4.414 3.250 -2.490 1.00 0.00 Didn't type the following atom: ATOM 33943 QE LYS 15 4.528 4.140 -5.541 1.00 0.00 Didn't type the following atom: ATOM 33966 QB TYR 16 4.395 -1.626 0.323 1.00 0.00 Didn't type the following atom: ATOM 33967 QR TYR 16 2.259 -3.693 -1.208 1.00 0.00 Didn't type the following atom: ATOM 34004 QB ALA 18 5.068 -8.457 -3.208 1.00 0.00 Didn't type the following atom: ATOM 34022 QB GLN 19 8.094 -10.269 1.081 1.00 0.00 Didn't type the following atom: ATOM 34085 QG2 THR 23 2.904 -5.821 -3.455 1.00 0.00 Didn't type the following atom: ATOM 34117 QG2 ILE 25 0.452 1.595 -7.258 1.00 0.00 Didn't type the following atom: ATOM 34129 QB CYS 26 -1.634 -2.762 -3.615 1.00 0.00 Didn't type the following atom: ATOM 34166 QB CYS 28 -6.145 4.478 -1.532 1.00 0.00 Didn't type the following atom: ATOM 34189 QR TYR 29 -8.297 -1.648 1.658 1.00 0.00 Didn't type the following atom: ATOM 34257 QG LYS 32 -7.385 9.740 -1.769 1.00 0.00 Didn't type the following atom: ATOM 34271 QB CYS 33 -3.259 8.584 -0.727 1.00 0.00 Didn't type the following atom: ATOM 34288 QD PRO 34 -2.790 8.860 3.138 1.00 0.00 Didn't type the following atom: ATOM 34348 QB ALA 38 -0.153 8.359 3.277 1.00 0.00 Didn't type the following atom: ATOM 34372 QD LYS 39 3.351 2.027 7.726 1.00 0.00 Didn't type the following atom: ATOM 34385 QB CYS 40 -0.293 1.891 3.025 1.00 0.00 Didn't type the following atom: ATOM 34424 QB PHE 42 1.006 -4.778 1.224 1.00 0.00 Didn't type the following atom: ATOM 34425 QR PHE 42 -0.621 -7.392 -0.014 1.00 0.00 Didn't type the following atom: ATOM 34496 QB LYS 46 -6.849 -9.676 3.880 1.00 0.00 Didn't type the following atom: ATOM 34530 QB LYS 48 -5.367 -4.460 3.611 1.00 0.00 Didn't type the following atom: ATOM 34531 QG LYS 48 -6.803 -6.347 3.907 1.00 0.00 Didn't type the following atom: ATOM 34532 QD LYS 48 -8.207 -4.444 3.105 1.00 0.00 Didn't type the following atom: ATOM 34545 QB CYS 49 -2.480 -1.736 -0.063 1.00 0.00 Didn't type the following atom: ATOM 34567 QB TYR 50 -2.430 -0.706 6.071 1.00 0.00 Didn't type the following atom: ATOM 34568 QR TYR 50 -4.407 -3.226 7.032 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m39.pdb ############========== now at pdbs/nmr/1afp-m39.pdb 107 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 Didn't type the following atom: ATOM 34606 QG2 THR 2 0.083 -5.599 6.899 1.00 0.00 Didn't type the following atom: ATOM 34628 QB TYR 3 4.238 -4.812 2.508 1.00 0.00 Didn't type the following atom: ATOM 34629 QR TYR 3 4.310 -8.091 1.861 1.00 0.00 Didn't type the following atom: ATOM 34675 QB LYS 6 5.003 5.890 -0.043 1.00 0.00 Didn't type the following atom: ATOM 34690 QB CYS 7 -0.924 4.491 -0.185 1.00 0.00 Didn't type the following atom: ATOM 34712 QB TYR 8 -0.144 8.181 -4.915 1.00 0.00 Didn't type the following atom: ATOM 34713 QR TYR 8 3.127 7.580 -4.566 1.00 0.00 Didn't type the following atom: ATOM 34779 QB ASP 11 -1.317 7.044 -7.035 1.00 0.00 Didn't type the following atom: ATOM 34795 QD2 ASN 12 -7.278 5.892 -2.064 1.00 0.00 Didn't type the following atom: ATOM 34815 QG1 ILE 13 -0.971 4.951 -6.369 1.00 0.00 Didn't type the following atom: ATOM 34816 QG2 ILE 13 -3.339 3.368 -6.995 1.00 0.00 Didn't type the following atom: ATOM 34817 QD1 ILE 13 0.788 3.883 -5.291 1.00 0.00 Didn't type the following atom: ATOM 34828 QB CYS 14 -1.423 1.052 -0.731 1.00 0.00 Didn't type the following atom: ATOM 34850 QB LYS 15 3.815 2.330 -4.984 1.00 0.00 Didn't type the following atom: ATOM 34852 QD LYS 15 5.507 4.903 -4.472 1.00 0.00 Didn't type the following atom: ATOM 34876 QB TYR 16 4.831 -1.495 0.296 1.00 0.00 Didn't type the following atom: ATOM 34877 QR TYR 16 2.489 -3.221 -1.353 1.00 0.00 Didn't type the following atom: ATOM 34914 QB ALA 18 5.625 -7.970 -3.068 1.00 0.00 Didn't type the following atom: ATOM 34995 QG2 THR 23 3.411 -5.661 -3.474 1.00 0.00 Didn't type the following atom: ATOM 35026 QG1 ILE 25 3.436 0.999 -6.553 1.00 0.00 Didn't type the following atom: ATOM 35027 QG2 ILE 25 0.343 1.580 -7.000 1.00 0.00 Didn't type the following atom: ATOM 35039 QB CYS 26 -1.444 -3.026 -3.615 1.00 0.00 Didn't type the following atom: ATOM 35064 QE LYS 27 -4.834 2.984 -8.618 1.00 0.00 Didn't type the following atom: ATOM 35076 QB CYS 28 -5.809 3.563 -1.397 1.00 0.00 Didn't type the following atom: ATOM 35099 QR TYR 29 -10.460 -2.745 0.352 1.00 0.00 Didn't type the following atom: ATOM 35117 QG2 VAL 30 -9.611 -1.015 2.830 1.00 0.00 Didn't type the following atom: ATOM 35118 QQG VAL 30 -9.720 0.153 3.859 1.00 0.00 Didn't type the following atom: ATOM 35181 QB CYS 33 -2.996 7.366 -0.804 1.00 0.00 Didn't type the following atom: ATOM 35198 QD PRO 34 -2.550 8.330 2.981 1.00 0.00 Didn't type the following atom: ATOM 35258 QB ALA 38 0.085 8.520 3.084 1.00 0.00 Didn't type the following atom: ATOM 35295 QB CYS 40 -0.325 1.765 3.148 1.00 0.00 Didn't type the following atom: ATOM 35334 QB PHE 42 1.072 -4.344 1.102 1.00 0.00 Didn't type the following atom: ATOM 35335 QR PHE 42 0.073 -7.351 0.119 1.00 0.00 Didn't type the following atom: ATOM 35349 QB ASP 43 -3.441 -7.865 4.857 1.00 0.00 Didn't type the following atom: ATOM 35440 QB LYS 48 -5.876 -3.588 2.725 1.00 0.00 Didn't type the following atom: ATOM 35443 QE LYS 48 -8.639 -7.157 1.478 1.00 0.00 Didn't type the following atom: ATOM 35455 QB CYS 49 -2.111 -0.569 0.462 1.00 0.00 Didn't type the following atom: ATOM 35477 QB TYR 50 -2.609 -1.146 6.592 1.00 0.00 Didn't type the following atom: ATOM 35478 QR TYR 50 -4.781 -3.662 6.951 1.00 0.00 Didn't type the following atom: ATOM 35489 QB CYS 51 -3.758 4.498 3.121 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m4.pdb ############========== now at pdbs/nmr/1afp-m4.pdb 108 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 2756 QG2 THR 2 0.661 -5.833 6.721 1.00 0.00 Didn't type the following atom: ATOM 2778 QB TYR 3 5.127 -4.791 2.452 1.00 0.00 Didn't type the following atom: ATOM 2779 QR TYR 3 4.753 -8.062 1.867 1.00 0.00 Didn't type the following atom: ATOM 2826 QG LYS 6 6.553 4.968 1.938 1.00 0.00 Didn't type the following atom: ATOM 2840 QB CYS 7 -0.812 4.752 -0.349 1.00 0.00 Didn't type the following atom: ATOM 2862 QB TYR 8 -0.074 8.280 -4.931 1.00 0.00 Didn't type the following atom: ATOM 2863 QR TYR 8 3.229 7.765 -4.859 1.00 0.00 Didn't type the following atom: ATOM 2886 QG LYS 9 -3.995 11.449 -0.442 1.00 0.00 Didn't type the following atom: ATOM 2929 QB ASP 11 -1.357 6.923 -7.285 1.00 0.00 Didn't type the following atom: ATOM 2965 QG1 ILE 13 -1.118 4.950 -6.661 1.00 0.00 Didn't type the following atom: ATOM 2967 QD1 ILE 13 0.562 4.266 -5.210 1.00 0.00 Didn't type the following atom: ATOM 2978 QB CYS 14 -1.343 1.215 -0.877 1.00 0.00 Didn't type the following atom: ATOM 3001 QG LYS 15 2.508 2.265 -5.702 1.00 0.00 Didn't type the following atom: ATOM 3002 QD LYS 15 3.093 4.407 -6.369 1.00 0.00 Didn't type the following atom: ATOM 3026 QB TYR 16 5.031 -1.383 0.163 1.00 0.00 Didn't type the following atom: ATOM 3027 QR TYR 16 2.666 -3.264 -1.269 1.00 0.00 Didn't type the following atom: ATOM 3064 QB ALA 18 6.108 -8.012 -3.252 1.00 0.00 Didn't type the following atom: ATOM 3145 QG2 THR 23 3.725 -5.700 -2.981 1.00 0.00 Didn't type the following atom: ATOM 3177 QG2 ILE 25 0.492 1.779 -6.972 1.00 0.00 Didn't type the following atom: ATOM 3189 QB CYS 26 -1.234 -2.567 -2.978 1.00 0.00 Didn't type the following atom: ATOM 3226 QB CYS 28 -6.646 4.058 -2.087 1.00 0.00 Didn't type the following atom: ATOM 3249 QR TYR 29 -11.833 -1.973 -0.680 1.00 0.00 Didn't type the following atom: ATOM 3317 QG LYS 32 -7.316 9.131 -1.250 1.00 0.00 Didn't type the following atom: ATOM 3331 QB CYS 33 -2.978 8.111 -0.294 1.00 0.00 Didn't type the following atom: ATOM 3348 QD PRO 34 -2.829 7.836 2.921 1.00 0.00 Didn't type the following atom: ATOM 3408 QB ALA 38 0.164 8.314 3.272 1.00 0.00 Didn't type the following atom: ATOM 3445 QB CYS 40 0.287 2.612 3.193 1.00 0.00 Didn't type the following atom: ATOM 3462 QB GLU 41 2.310 -2.827 6.638 1.00 0.00 Didn't type the following atom: ATOM 3484 QB PHE 42 1.756 -4.736 1.343 1.00 0.00 Didn't type the following atom: ATOM 3485 QR PHE 42 0.024 -7.128 -0.170 1.00 0.00 Didn't type the following atom: ATOM 3499 QB ASP 43 -3.216 -7.188 5.070 1.00 0.00 Didn't type the following atom: ATOM 3534 QR TYR 45 -5.455 -9.856 7.485 1.00 0.00 Didn't type the following atom: ATOM 3556 QB LYS 46 -6.959 -8.979 4.055 1.00 0.00 Didn't type the following atom: ATOM 3557 QG LYS 46 -7.243 -11.056 5.410 1.00 0.00 Didn't type the following atom: ATOM 3591 QG LYS 48 -8.407 -6.274 2.485 1.00 0.00 Didn't type the following atom: ATOM 3605 QB CYS 49 -2.512 -1.474 -0.183 1.00 0.00 Didn't type the following atom: ATOM 3628 QR TYR 50 -4.971 -3.496 7.269 1.00 0.00 Didn't type the following atom: ATOM 3639 QB CYS 51 -4.061 3.885 2.227 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m40.pdb CYS49 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m40.pdb ############========== now at pdbs/nmr/1afp-m40.pdb 109 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 35516 QG2 THR 2 0.574 -5.327 6.723 1.00 0.00 Didn't type the following atom: ATOM 35538 QB TYR 3 4.262 -5.412 1.694 1.00 0.00 Didn't type the following atom: ATOM 35539 QR TYR 3 3.869 -8.732 1.623 1.00 0.00 Didn't type the following atom: ATOM 35585 QB LYS 6 4.736 5.660 0.628 1.00 0.00 Didn't type the following atom: ATOM 35600 QB CYS 7 -0.644 4.274 0.453 1.00 0.00 Didn't type the following atom: ATOM 35622 QB TYR 8 0.217 8.058 -4.928 1.00 0.00 Didn't type the following atom: ATOM 35623 QR TYR 8 3.256 6.761 -4.415 1.00 0.00 Didn't type the following atom: ATOM 35645 QB LYS 9 -3.736 11.428 -1.732 1.00 0.00 Didn't type the following atom: ATOM 35647 QD LYS 9 -2.260 13.900 -1.360 1.00 0.00 Didn't type the following atom: ATOM 35689 QB ASP 11 -1.150 6.396 -7.480 1.00 0.00 Didn't type the following atom: ATOM 35726 QG2 ILE 13 -3.624 2.418 -6.886 1.00 0.00 Didn't type the following atom: ATOM 35727 QD1 ILE 13 0.166 4.658 -5.645 1.00 0.00 Didn't type the following atom: ATOM 35738 QB CYS 14 -1.379 0.863 -0.571 1.00 0.00 Didn't type the following atom: ATOM 35762 QD LYS 15 1.889 3.022 -5.817 1.00 0.00 Didn't type the following atom: ATOM 35786 QB TYR 16 4.096 -1.959 0.258 1.00 0.00 Didn't type the following atom: ATOM 35787 QR TYR 16 2.159 -4.060 -1.477 1.00 0.00 Didn't type the following atom: ATOM 35811 QD LYS 17 10.530 -5.474 -2.104 1.00 0.00 Didn't type the following atom: ATOM 35905 QG2 THR 23 6.078 -1.130 -5.894 1.00 0.00 Didn't type the following atom: ATOM 35936 QG1 ILE 25 2.375 -1.133 -7.481 1.00 0.00 Didn't type the following atom: ATOM 35937 QG2 ILE 25 -0.346 0.660 -6.853 1.00 0.00 Didn't type the following atom: ATOM 35986 QB CYS 28 -5.978 4.382 -1.439 1.00 0.00 Didn't type the following atom: ATOM 36009 QR TYR 29 -9.026 -1.207 3.142 1.00 0.00 Didn't type the following atom: ATOM 36026 QG1 VAL 30 -7.428 2.024 4.170 1.00 0.00 Didn't type the following atom: ATOM 36027 QG2 VAL 30 -6.992 4.863 2.950 1.00 0.00 Didn't type the following atom: ATOM 36028 QQG VAL 30 -7.210 3.444 3.560 1.00 0.00 Didn't type the following atom: ATOM 36077 QG LYS 32 -7.078 9.461 -2.059 1.00 0.00 Didn't type the following atom: ATOM 36079 QE LYS 32 -7.643 10.932 0.713 1.00 0.00 Didn't type the following atom: ATOM 36091 QB CYS 33 -3.086 8.001 -1.012 1.00 0.00 Didn't type the following atom: ATOM 36108 QD PRO 34 -2.760 8.691 2.863 1.00 0.00 Didn't type the following atom: ATOM 36168 QB ALA 38 0.107 8.277 3.071 1.00 0.00 Didn't type the following atom: ATOM 36205 QB CYS 40 -0.006 2.605 3.369 1.00 0.00 Didn't type the following atom: ATOM 36222 QB GLU 41 1.359 -3.112 6.778 1.00 0.00 Didn't type the following atom: ATOM 36244 QB PHE 42 0.985 -4.761 1.450 1.00 0.00 Didn't type the following atom: ATOM 36245 QR PHE 42 -1.027 -6.937 -0.041 1.00 0.00 Didn't type the following atom: ATOM 36271 QB SER 44 0.951 -10.965 2.742 1.00 0.00 Didn't type the following atom: ATOM 36316 QB LYS 46 -7.843 -9.954 3.959 1.00 0.00 Didn't type the following atom: ATOM 36350 QB LYS 48 -6.787 -4.792 3.799 1.00 0.00 Didn't type the following atom: ATOM 36388 QR TYR 50 -4.487 -2.842 7.898 1.00 0.00 Didn't type the following atom: ATOM 36399 QB CSS 51 -4.020 3.399 1.140 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m5.pdb CYS28 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m5.pdb ############========== now at pdbs/nmr/1afp-m5.pdb 110 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 3666 QG2 THR 2 0.584 -5.423 6.738 1.00 0.00 Didn't type the following atom: ATOM 3688 QB TYR 3 4.716 -4.829 2.458 1.00 0.00 Didn't type the following atom: ATOM 3689 QR TYR 3 4.558 -8.122 1.902 1.00 0.00 Didn't type the following atom: ATOM 3735 QB LYS 6 4.981 5.946 0.282 1.00 0.00 Didn't type the following atom: ATOM 3736 QG LYS 6 6.358 4.738 1.989 1.00 0.00 Didn't type the following atom: ATOM 3750 QB CYS 7 -1.035 4.781 -0.385 1.00 0.00 Didn't type the following atom: ATOM 3772 QB TYR 8 -0.253 8.358 -4.843 1.00 0.00 Didn't type the following atom: ATOM 3773 QR TYR 8 3.025 7.710 -4.960 1.00 0.00 Didn't type the following atom: ATOM 3796 QG LYS 9 -3.798 11.802 -0.573 1.00 0.00 Didn't type the following atom: ATOM 3798 QE LYS 9 -5.910 13.343 -0.063 1.00 0.00 Didn't type the following atom: ATOM 3839 QB ASP 11 -1.545 7.146 -7.659 1.00 0.00 Didn't type the following atom: ATOM 3875 QG1 ILE 13 -0.849 4.814 -6.736 1.00 0.00 Didn't type the following atom: ATOM 3877 QD1 ILE 13 0.616 3.999 -5.128 1.00 0.00 Didn't type the following atom: ATOM 3888 QB CYS 14 -1.135 0.177 -1.324 1.00 0.00 Didn't type the following atom: ATOM 3910 QB LYS 15 3.628 2.393 -5.011 1.00 0.00 Didn't type the following atom: ATOM 3912 QD LYS 15 4.624 5.064 -4.429 1.00 0.00 Didn't type the following atom: ATOM 3936 QB TYR 16 4.795 -1.374 0.186 1.00 0.00 Didn't type the following atom: ATOM 3937 QR TYR 16 2.471 -3.272 -1.289 1.00 0.00 Didn't type the following atom: ATOM 3974 QB ALA 18 5.973 -7.954 -3.216 1.00 0.00 Didn't type the following atom: ATOM 4055 QG2 THR 23 3.591 -5.667 -3.027 1.00 0.00 Didn't type the following atom: ATOM 4087 QG2 ILE 25 0.446 1.885 -7.070 1.00 0.00 Didn't type the following atom: ATOM 4099 QB CYS 26 -1.557 -2.540 -3.600 1.00 0.00 Didn't type the following atom: ATOM 4122 QG LYS 27 -7.139 2.375 -5.512 1.00 0.00 Didn't type the following atom: ATOM 4136 QB CSS 28 -6.077 4.365 -1.686 1.00 0.00 Didn't type the following atom: ATOM 4177 QG2 VAL 30 -7.696 -0.678 2.138 1.00 0.00 Didn't type the following atom: ATOM 4178 QQG VAL 30 -8.418 -0.007 3.347 1.00 0.00 Didn't type the following atom: ATOM 4241 QB CYS 33 -3.147 8.226 -0.506 1.00 0.00 Didn't type the following atom: ATOM 4258 QD PRO 34 -2.583 8.671 3.415 1.00 0.00 Didn't type the following atom: ATOM 4318 QB ALA 38 0.046 8.427 3.249 1.00 0.00 Didn't type the following atom: ATOM 4341 QG LYS 39 4.611 2.908 5.881 1.00 0.00 Didn't type the following atom: ATOM 4355 QB CYS 40 -0.378 1.947 3.073 1.00 0.00 Didn't type the following atom: ATOM 4372 QB GLU 41 1.279 -2.878 6.885 1.00 0.00 Didn't type the following atom: ATOM 4394 QB PHE 42 1.529 -4.603 1.411 1.00 0.00 Didn't type the following atom: ATOM 4395 QR PHE 42 -0.147 -6.986 -0.176 1.00 0.00 Didn't type the following atom: ATOM 4409 QB ASP 43 -3.449 -7.118 5.134 1.00 0.00 Didn't type the following atom: ATOM 4466 QB LYS 46 -7.427 -9.221 3.320 1.00 0.00 Didn't type the following atom: ATOM 4501 QG LYS 48 -8.635 -4.953 0.968 1.00 0.00 Didn't type the following atom: ATOM 4515 QB CYS 49 -3.120 -0.704 -0.078 1.00 0.00 Didn't type the following atom: ATOM 4538 QR TYR 50 -5.404 -3.360 7.039 1.00 0.00 Didn't type the following atom: ATOM 4549 QB CSS 51 -4.430 4.242 2.382 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m6.pdb ############========== now at pdbs/nmr/1afp-m6.pdb 111 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 4576 QG2 THR 2 0.289 -5.475 6.671 1.00 0.00 Didn't type the following atom: ATOM 4598 QB TYR 3 4.709 -4.975 2.578 1.00 0.00 Didn't type the following atom: ATOM 4599 QR TYR 3 4.632 -8.265 1.983 1.00 0.00 Didn't type the following atom: ATOM 4645 QB LYS 6 4.945 5.870 0.195 1.00 0.00 Didn't type the following atom: ATOM 4646 QG LYS 6 6.473 4.558 1.682 1.00 0.00 Didn't type the following atom: ATOM 4660 QB CYS 7 -1.008 4.649 -0.367 1.00 0.00 Didn't type the following atom: ATOM 4682 QB TYR 8 -0.285 8.328 -4.818 1.00 0.00 Didn't type the following atom: ATOM 4683 QR TYR 8 2.999 7.701 -4.731 1.00 0.00 Didn't type the following atom: ATOM 4708 QE LYS 9 -2.331 14.248 -0.414 1.00 0.00 Didn't type the following atom: ATOM 4749 QB ASP 11 -1.492 6.856 -7.483 1.00 0.00 Didn't type the following atom: ATOM 4785 QG1 ILE 13 -0.964 4.608 -6.615 1.00 0.00 Didn't type the following atom: ATOM 4786 QG2 ILE 13 -3.545 3.406 -7.065 1.00 0.00 Didn't type the following atom: ATOM 4787 QD1 ILE 13 0.503 3.818 -4.996 1.00 0.00 Didn't type the following atom: ATOM 4798 QB CYS 14 -1.542 0.810 -1.013 1.00 0.00 Didn't type the following atom: ATOM 4820 QB LYS 15 3.814 2.199 -5.045 1.00 0.00 Didn't type the following atom: ATOM 4822 QD LYS 15 4.585 5.077 -4.555 1.00 0.00 Didn't type the following atom: ATOM 4846 QB TYR 16 4.944 -1.444 0.186 1.00 0.00 Didn't type the following atom: ATOM 4847 QR TYR 16 2.682 -3.396 -1.313 1.00 0.00 Didn't type the following atom: ATOM 4884 QB ALA 18 6.333 -7.970 -3.306 1.00 0.00 Didn't type the following atom: ATOM 4965 QG2 THR 23 3.866 -5.757 -3.065 1.00 0.00 Didn't type the following atom: ATOM 4997 QG2 ILE 25 0.466 1.711 -7.017 1.00 0.00 Didn't type the following atom: ATOM 5009 QB CYS 26 -1.381 -2.723 -3.497 1.00 0.00 Didn't type the following atom: ATOM 5046 QB CYS 28 -5.969 4.109 -1.792 1.00 0.00 Didn't type the following atom: ATOM 5069 QR TYR 29 -11.074 -1.492 0.922 1.00 0.00 Didn't type the following atom: ATOM 5151 QB CYS 33 -3.162 8.021 -0.579 1.00 0.00 Didn't type the following atom: ATOM 5168 QD PRO 34 -2.615 8.606 3.348 1.00 0.00 Didn't type the following atom: ATOM 5228 QB ALA 38 0.037 8.387 3.161 1.00 0.00 Didn't type the following atom: ATOM 5265 QB CYS 40 -0.407 1.999 3.224 1.00 0.00 Didn't type the following atom: ATOM 5304 QB PHE 42 1.673 -4.956 1.290 1.00 0.00 Didn't type the following atom: ATOM 5305 QR PHE 42 0.074 -7.395 -0.291 1.00 0.00 Didn't type the following atom: ATOM 5319 QB ASP 43 -3.654 -7.148 4.756 1.00 0.00 Didn't type the following atom: ATOM 5376 QB LYS 46 -7.538 -9.351 2.965 1.00 0.00 Didn't type the following atom: ATOM 5425 QB CYS 49 -3.176 -0.947 -0.529 1.00 0.00 Didn't type the following atom: ATOM 5448 QR TYR 50 -4.147 -2.817 7.147 1.00 0.00 Didn't type the following atom: ATOM 5459 QB CYS 51 -4.006 4.693 3.153 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m7.pdb ############========== now at pdbs/nmr/1afp-m7.pdb 112 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 5486 QG2 THR 2 0.687 -5.442 6.949 1.00 0.00 Didn't type the following atom: ATOM 5508 QB TYR 3 5.078 -4.791 2.407 1.00 0.00 Didn't type the following atom: ATOM 5509 QR TYR 3 4.594 -8.046 1.812 1.00 0.00 Didn't type the following atom: ATOM 5555 QB LYS 6 5.103 5.885 0.000 1.00 0.00 Didn't type the following atom: ATOM 5570 QB CYS 7 -0.865 4.634 -0.254 1.00 0.00 Didn't type the following atom: ATOM 5592 QB TYR 8 -0.026 8.224 -4.946 1.00 0.00 Didn't type the following atom: ATOM 5593 QR TYR 8 3.255 7.630 -4.708 1.00 0.00 Didn't type the following atom: ATOM 5659 QB ASP 11 -1.303 7.242 -7.212 1.00 0.00 Didn't type the following atom: ATOM 5695 QG1 ILE 13 -0.817 4.919 -6.358 1.00 0.00 Didn't type the following atom: ATOM 5696 QG2 ILE 13 -3.404 3.857 -7.079 1.00 0.00 Didn't type the following atom: ATOM 5697 QD1 ILE 13 0.567 3.824 -4.847 1.00 0.00 Didn't type the following atom: ATOM 5708 QB CYS 14 -1.232 0.208 -1.309 1.00 0.00 Didn't type the following atom: ATOM 5730 QB LYS 15 3.629 2.451 -4.921 1.00 0.00 Didn't type the following atom: ATOM 5732 QD LYS 15 4.991 4.994 -4.496 1.00 0.00 Didn't type the following atom: ATOM 5756 QB TYR 16 4.764 -1.293 0.277 1.00 0.00 Didn't type the following atom: ATOM 5757 QR TYR 16 2.474 -3.229 -1.204 1.00 0.00 Didn't type the following atom: ATOM 5794 QB ALA 18 5.974 -7.899 -3.226 1.00 0.00 Didn't type the following atom: ATOM 5875 QG2 THR 23 3.568 -5.599 -2.997 1.00 0.00 Didn't type the following atom: ATOM 5907 QG2 ILE 25 0.522 2.041 -6.996 1.00 0.00 Didn't type the following atom: ATOM 5919 QB CYS 26 -1.475 -2.595 -3.658 1.00 0.00 Didn't type the following atom: ATOM 5956 QB CYS 28 -6.523 4.299 -2.227 1.00 0.00 Didn't type the following atom: ATOM 5978 QB TYR 29 -8.457 -0.309 -0.211 1.00 0.00 Didn't type the following atom: ATOM 5979 QR TYR 29 -11.295 -2.051 -0.502 1.00 0.00 Didn't type the following atom: ATOM 6047 QG LYS 32 -7.105 9.007 -1.038 1.00 0.00 Didn't type the following atom: ATOM 6061 QB CYS 33 -3.292 7.317 -0.778 1.00 0.00 Didn't type the following atom: ATOM 6078 QD PRO 34 -2.587 7.944 2.926 1.00 0.00 Didn't type the following atom: ATOM 6138 QB ALA 38 0.283 8.418 3.196 1.00 0.00 Didn't type the following atom: ATOM 6175 QB CYS 40 -0.215 2.003 3.156 1.00 0.00 Didn't type the following atom: ATOM 6214 QB PHE 42 1.723 -4.625 1.508 1.00 0.00 Didn't type the following atom: ATOM 6215 QR PHE 42 -0.097 -6.908 -0.069 1.00 0.00 Didn't type the following atom: ATOM 6229 QB ASP 43 -3.294 -6.721 5.371 1.00 0.00 Didn't type the following atom: ATOM 6264 QR TYR 45 -5.917 -9.265 7.102 1.00 0.00 Didn't type the following atom: ATOM 6286 QB LYS 46 -7.144 -9.396 3.459 1.00 0.00 Didn't type the following atom: ATOM 6323 QE LYS 48 -7.762 -7.934 1.901 1.00 0.00 Didn't type the following atom: ATOM 6335 QB CYS 49 -2.743 -1.037 -0.059 1.00 0.00 Didn't type the following atom: ATOM 6358 QR TYR 50 -5.290 -3.488 7.291 1.00 0.00 Didn't type the following atom: ATOM 6369 QB CYS 51 -4.033 3.892 2.223 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m8.pdb ############========== now at pdbs/nmr/1afp-m8.pdb 113 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 6396 QG2 THR 2 0.246 -5.202 6.682 1.00 0.00 Didn't type the following atom: ATOM 6418 QB TYR 3 4.684 -4.798 2.652 1.00 0.00 Didn't type the following atom: ATOM 6419 QR TYR 3 4.597 -8.085 2.043 1.00 0.00 Didn't type the following atom: ATOM 6465 QB LYS 6 5.013 5.741 -0.115 1.00 0.00 Didn't type the following atom: ATOM 6480 QB CYS 7 -0.893 4.494 -0.329 1.00 0.00 Didn't type the following atom: ATOM 6502 QB TYR 8 -0.244 8.210 -4.962 1.00 0.00 Didn't type the following atom: ATOM 6503 QR TYR 8 3.012 7.472 -4.781 1.00 0.00 Didn't type the following atom: ATOM 6569 QB ASP 11 -1.569 7.034 -7.170 1.00 0.00 Didn't type the following atom: ATOM 6585 QD2 ASN 12 -6.587 5.616 -2.076 1.00 0.00 Didn't type the following atom: ATOM 6605 QG1 ILE 13 -1.139 4.877 -6.574 1.00 0.00 Didn't type the following atom: ATOM 6606 QG2 ILE 13 -3.672 3.563 -7.048 1.00 0.00 Didn't type the following atom: ATOM 6607 QD1 ILE 13 0.469 3.911 -5.203 1.00 0.00 Didn't type the following atom: ATOM 6618 QB CYS 14 -1.498 1.102 -0.924 1.00 0.00 Didn't type the following atom: ATOM 6640 QB LYS 15 3.756 2.028 -5.058 1.00 0.00 Didn't type the following atom: ATOM 6641 QG LYS 15 4.822 3.115 -3.073 1.00 0.00 Didn't type the following atom: ATOM 6666 QB TYR 16 4.901 -1.682 0.150 1.00 0.00 Didn't type the following atom: ATOM 6667 QR TYR 16 2.667 -3.570 -1.470 1.00 0.00 Didn't type the following atom: ATOM 6704 QB ALA 18 6.364 -8.017 -3.512 1.00 0.00 Didn't type the following atom: ATOM 6785 QG2 THR 23 3.877 -5.868 -3.321 1.00 0.00 Didn't type the following atom: ATOM 6817 QG2 ILE 25 0.594 1.788 -6.965 1.00 0.00 Didn't type the following atom: ATOM 6829 QB CYS 26 -1.213 -3.228 -4.103 1.00 0.00 Didn't type the following atom: ATOM 6854 QE LYS 27 -5.770 2.693 -8.822 1.00 0.00 Didn't type the following atom: ATOM 6866 QB CYS 28 -5.983 3.647 -1.756 1.00 0.00 Didn't type the following atom: ATOM 6889 QR TYR 29 -11.776 -1.589 -0.273 1.00 0.00 Didn't type the following atom: ATOM 6957 QG LYS 32 -7.038 8.779 -0.458 1.00 0.00 Didn't type the following atom: ATOM 6971 QB CYS 33 -3.138 7.216 -0.836 1.00 0.00 Didn't type the following atom: ATOM 6988 QD PRO 34 -2.427 7.882 2.969 1.00 0.00 Didn't type the following atom: ATOM 7048 QB ALA 38 0.217 8.453 3.057 1.00 0.00 Didn't type the following atom: ATOM 7085 QB CYS 40 -0.508 2.102 3.415 1.00 0.00 Didn't type the following atom: ATOM 7102 QB GLU 41 1.074 -2.883 6.779 1.00 0.00 Didn't type the following atom: ATOM 7124 QB PHE 42 1.549 -4.570 1.429 1.00 0.00 Didn't type the following atom: ATOM 7125 QR PHE 42 -0.195 -6.809 -0.289 1.00 0.00 Didn't type the following atom: ATOM 7139 QB ASP 43 -3.743 -6.653 4.837 1.00 0.00 Didn't type the following atom: ATOM 7196 QB LYS 46 -7.804 -8.727 3.333 1.00 0.00 Didn't type the following atom: ATOM 7197 QG LYS 46 -7.151 -10.067 5.316 1.00 0.00 Didn't type the following atom: ATOM 7231 QG LYS 48 -8.761 -4.164 1.889 1.00 0.00 Didn't type the following atom: ATOM 7233 QE LYS 48 -9.025 -6.641 4.223 1.00 0.00 Didn't type the following atom: ATOM 7245 QB CYS 49 -3.127 -0.220 0.561 1.00 0.00 Didn't type the following atom: ATOM 7268 QR TYR 50 -4.661 -3.319 7.711 1.00 0.00 Didn't type the following atom: ATOM 7279 QB CYS 51 -3.926 4.610 3.522 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1afp-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1afp-m9.pdb ############========== now at pdbs/nmr/1afp-m9.pdb 114 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 Didn't type the following atom: ATOM 7306 QG2 THR 2 0.192 -5.378 6.867 1.00 0.00 Didn't type the following atom: ATOM 7328 QB TYR 3 4.571 -4.595 2.510 1.00 0.00 Didn't type the following atom: ATOM 7329 QR TYR 3 4.246 -7.864 1.889 1.00 0.00 Didn't type the following atom: ATOM 7375 QB LYS 6 5.135 6.071 -0.001 1.00 0.00 Didn't type the following atom: ATOM 7390 QB CYS 7 -0.663 4.600 -0.246 1.00 0.00 Didn't type the following atom: ATOM 7412 QB TYR 8 -0.030 8.352 -4.928 1.00 0.00 Didn't type the following atom: ATOM 7413 QR TYR 8 3.264 7.867 -4.620 1.00 0.00 Didn't type the following atom: ATOM 7479 QB ASP 11 -1.212 7.071 -7.244 1.00 0.00 Didn't type the following atom: ATOM 7495 QD2 ASN 12 -6.326 5.456 -2.249 1.00 0.00 Didn't type the following atom: ATOM 7515 QG1 ILE 13 -1.217 5.133 -6.598 1.00 0.00 Didn't type the following atom: ATOM 7516 QG2 ILE 13 -3.124 2.995 -7.063 1.00 0.00 Didn't type the following atom: ATOM 7517 QD1 ILE 13 0.640 4.739 -5.260 1.00 0.00 Didn't type the following atom: ATOM 7528 QB CYS 14 -1.052 0.240 -1.260 1.00 0.00 Didn't type the following atom: ATOM 7551 QG LYS 15 2.946 2.683 -5.486 1.00 0.00 Didn't type the following atom: ATOM 7553 QE LYS 15 1.780 4.967 -3.610 1.00 0.00 Didn't type the following atom: ATOM 7576 QB TYR 16 4.710 -1.787 0.185 1.00 0.00 Didn't type the following atom: ATOM 7577 QR TYR 16 2.619 -3.566 -1.724 1.00 0.00 Didn't type the following atom: ATOM 7614 QB ALA 18 6.101 -8.066 -3.434 1.00 0.00 Didn't type the following atom: ATOM 7695 QG2 THR 23 3.910 -5.679 -3.766 1.00 0.00 Didn't type the following atom: ATOM 7727 QG2 ILE 25 0.767 1.621 -7.295 1.00 0.00 Didn't type the following atom: ATOM 7739 QB CYS 26 -1.017 -3.002 -3.845 1.00 0.00 Didn't type the following atom: ATOM 7776 QB CYS 28 -6.037 3.492 -1.501 1.00 0.00 Didn't type the following atom: ATOM 7799 QR TYR 29 -12.023 -1.710 -1.365 1.00 0.00 Didn't type the following atom: ATOM 7867 QG LYS 32 -7.108 8.108 -1.005 1.00 0.00 Didn't type the following atom: ATOM 7881 QB CYS 33 -2.616 7.803 -0.445 1.00 0.00 Didn't type the following atom: ATOM 7898 QD PRO 34 -2.487 7.903 2.872 1.00 0.00 Didn't type the following atom: ATOM 7958 QB ALA 38 0.223 8.656 3.036 1.00 0.00 Didn't type the following atom: ATOM 7995 QB CYS 40 0.364 2.617 2.897 1.00 0.00 Didn't type the following atom: ATOM 8012 QB GLU 41 1.920 -2.438 6.693 1.00 0.00 Didn't type the following atom: ATOM 8013 QG GLU 41 -0.230 -1.208 7.054 1.00 0.00 Didn't type the following atom: ATOM 8034 QB PHE 42 1.421 -4.526 1.459 1.00 0.00 Didn't type the following atom: ATOM 8035 QR PHE 42 -0.244 -7.033 0.061 1.00 0.00 Didn't type the following atom: ATOM 8049 QB ASP 43 -3.636 -7.265 5.393 1.00 0.00 Didn't type the following atom: ATOM 8142 QD LYS 48 -9.079 -4.008 0.329 1.00 0.00 Didn't type the following atom: ATOM 8155 QB CYS 49 -3.406 -0.153 0.689 1.00 0.00 Didn't type the following atom: ATOM 8177 QB TYR 50 -3.210 -1.419 6.824 1.00 0.00 Didn't type the following atom: ATOM 8178 QR TYR 50 -5.696 -3.578 7.411 1.00 0.00 Didn't type the following atom: ATOM 8189 QB CYS 51 -4.543 3.852 3.257 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m1.pdb ############========== now at pdbs/nmr/1ahd-m1.pdb 115 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 908 QB MET P 0 1.578 14.049 14.973 0.00 0.00 Didn't type the following atom: ATOM 992 QG ARG P 3 1.859 8.398 9.386 0.00 0.00 Didn't type the following atom: ATOM 1028 QB ARG P 5 3.205 10.900 8.100 0.00 0.00 Didn't type the following atom: ATOM 1052 QE2 GLN P 6 -3.253 8.848 5.122 0.00 0.00 Didn't type the following atom: ATOM 1067 QG2 THR P 7 -2.107 9.877 15.209 0.00 0.00 Didn't type the following atom: ATOM 1090 QR TYR P 8 -4.374 6.402 7.937 0.00 0.00 Didn't type the following atom: ATOM 1131 QG ARG P 10 -11.003 4.817 18.113 0.00 0.00 Didn't type the following atom: ATOM 1175 QB GLN P 12 -9.754 7.318 10.606 0.00 0.00 Didn't type the following atom: ATOM 1192 QG2 THR P 13 -7.645 1.662 12.791 0.00 0.00 Didn't type the following atom: ATOM 1215 QQD LEU P 14 -14.127 3.026 17.350 0.00 0.00 Didn't type the following atom: ATOM 1232 QG GLU P 15 -15.087 4.781 10.044 0.00 0.00 Didn't type the following atom: ATOM 1252 QB LEU P 16 -11.123 2.212 8.693 0.00 0.00 Didn't type the following atom: ATOM 1253 QD1 LEU P 16 -10.164 4.770 8.031 0.00 0.00 Didn't type the following atom: ATOM 1254 QD2 LEU P 16 -12.343 3.833 6.102 0.00 0.00 Didn't type the following atom: ATOM 1255 QQD LEU P 16 -11.253 4.301 7.067 0.00 0.00 Didn't type the following atom: ATOM 1272 QG GLU P 17 -10.180 -2.167 11.614 0.00 0.00 Didn't type the following atom: ATOM 1315 QB GLU P 19 -15.154 -0.193 5.603 0.00 0.00 Didn't type the following atom: ATOM 1337 QB PHE P 20 -11.670 -3.028 7.174 0.00 0.00 Didn't type the following atom: ATOM 1338 QR PHE P 20 -9.532 -5.237 5.965 0.00 0.00 Didn't type the following atom: ATOM 1394 QD2 ASN P 23 -16.903 -2.605 3.526 0.00 0.00 Didn't type the following atom: ATOM 1419 QB ARG P 24 -10.741 -6.436 0.963 0.00 0.00 Didn't type the following atom: ATOM 1421 QD ARG P 24 -9.755 -8.799 2.497 0.00 0.00 Didn't type the following atom: ATOM 1466 QB LEU P 26 -14.061 0.573 -2.338 0.00 0.00 Didn't type the following atom: ATOM 1467 QD1 LEU P 26 -14.232 -0.836 0.738 0.00 0.00 Didn't type the following atom: ATOM 1468 QD2 LEU P 26 -14.449 2.100 -0.005 0.00 0.00 Didn't type the following atom: ATOM 1469 QQD LEU P 26 -14.340 0.632 0.366 0.00 0.00 Didn't type the following atom: ATOM 1539 QG ARG P 29 -14.981 6.161 -8.771 0.00 0.00 Didn't type the following atom: ATOM 1569 QD ARG P 30 -17.699 3.721 -0.250 0.00 0.00 Didn't type the following atom: ATOM 1597 QG ARG P 31 -12.181 2.769 -3.164 0.00 0.00 Didn't type the following atom: ATOM 1598 QD ARG P 31 -10.732 3.242 -1.206 0.00 0.00 Didn't type the following atom: ATOM 1599 QH1 ARG P 31 -10.790 1.131 1.130 0.00 0.00 Didn't type the following atom: ATOM 1600 QH2 ARG P 31 -11.276 -1.270 -0.960 0.00 0.00 Didn't type the following atom: ATOM 1620 QG1 ILE P 32 -13.076 8.989 -4.876 0.00 0.00 Didn't type the following atom: ATOM 1622 QD1 ILE P 32 -14.312 9.065 -6.817 0.00 0.00 Didn't type the following atom: ATOM 1638 QB GLU P 33 -19.066 7.220 -0.548 0.00 0.00 Didn't type the following atom: ATOM 1659 QG1 ILE P 34 -15.153 4.333 1.547 0.00 0.00 Didn't type the following atom: ATOM 1660 QG2 ILE P 34 -13.749 5.809 4.167 0.00 0.00 Didn't type the following atom: ATOM 1661 QD1 ILE P 34 -16.456 3.966 3.389 0.00 0.00 Didn't type the following atom: ATOM 1672 QB ALA P 35 -11.908 10.061 0.109 0.00 0.00 Didn't type the following atom: ATOM 1721 QB LEU P 38 -12.640 9.347 7.003 0.00 0.00 Didn't type the following atom: ATOM 1722 QD1 LEU P 38 -13.218 6.698 7.665 0.00 0.00 Didn't type the following atom: ATOM 1723 QD2 LEU P 38 -14.441 8.688 9.693 0.00 0.00 Didn't type the following atom: ATOM 1724 QQD LEU P 38 -13.829 7.693 8.679 0.00 0.00 Didn't type the following atom: ATOM 1756 QB LEU P 40 -9.112 9.934 4.093 0.00 0.00 Didn't type the following atom: ATOM 1757 QD1 LEU P 40 -9.603 8.414 6.489 0.00 0.00 Didn't type the following atom: ATOM 1758 QD2 LEU P 40 -7.046 10.155 6.554 0.00 0.00 Didn't type the following atom: ATOM 1759 QQD LEU P 40 -8.324 9.285 6.521 0.00 0.00 Didn't type the following atom: ATOM 1817 QG ARG P 43 -2.702 7.837 -0.874 1.00 0.00 Didn't type the following atom: ATOM 1838 QB GLN P 44 -6.003 8.325 3.393 1.00 0.00 Didn't type the following atom: ATOM 1839 QG GLN P 44 -4.030 9.296 2.195 1.00 0.00 Didn't type the following atom: ATOM 1860 QG1 ILE P 45 -10.699 7.465 1.494 1.00 0.00 Didn't type the following atom: ATOM 1861 QG2 ILE P 45 -11.414 4.339 1.990 1.00 0.00 Didn't type the following atom: ATOM 1862 QD1 ILE P 45 -10.174 7.217 3.734 1.00 0.00 Didn't type the following atom: ATOM 1885 QB LYS P 46 -5.452 2.823 -2.078 1.00 0.00 Didn't type the following atom: ATOM 1886 QG LYS P 46 -7.294 4.077 -3.174 1.00 0.00 Didn't type the following atom: ATOM 1909 QG1 ILE P 47 -2.224 4.956 0.023 1.00 0.00 Didn't type the following atom: ATOM 1910 QG2 ILE P 47 -1.415 3.494 2.766 1.00 0.00 Didn't type the following atom: ATOM 1911 QD1 ILE P 47 -1.665 2.929 -0.922 1.00 0.00 Didn't type the following atom: ATOM 1936 QB TRP P 48 -6.567 3.410 5.214 1.00 0.00 Didn't type the following atom: ATOM 1957 QB PHE P 49 -8.384 -0.881 1.764 1.00 0.00 Didn't type the following atom: ATOM 1958 QR PHE P 49 -11.064 0.022 3.411 1.00 0.00 Didn't type the following atom: ATOM 1976 QB GLN P 50 -3.734 -0.576 0.056 1.00 0.00 Didn't type the following atom: ATOM 1977 QG GLN P 50 -2.369 -2.508 -0.704 1.00 0.00 Didn't type the following atom: ATOM 1978 QE2 GLN P 50 -0.758 0.304 -1.074 1.00 0.00 Didn't type the following atom: ATOM 1993 QB ASN P 51 -1.846 -0.183 4.709 1.00 0.00 Didn't type the following atom: ATOM 2019 QB ARG P 52 -6.401 -3.442 6.295 1.00 0.00 Didn't type the following atom: ATOM 2021 QD ARG P 52 -4.987 -1.418 8.378 1.00 0.00 Didn't type the following atom: ATOM 2048 QB ARG P 53 -5.225 -6.338 1.564 1.00 0.00 Didn't type the following atom: ATOM 2049 QG ARG P 53 -7.489 -5.725 2.379 1.00 0.00 Didn't type the following atom: ATOM 2051 QH1 ARG P 53 -9.302 -6.110 -2.142 1.00 0.00 Didn't type the following atom: ATOM 2072 QE MET P 54 -2.443 -6.880 -0.527 1.00 0.00 Didn't type the following atom: ATOM 2124 QB TRP P 56 -5.539 -8.256 6.549 0.00 0.00 Didn't type the following atom: ATOM 2147 QB LYS P 57 -2.859 -11.409 2.719 0.00 0.00 Didn't type the following atom: ATOM 2150 QE LYS P 57 -1.082 -12.065 0.222 0.00 0.00 Didn't type the following atom: ATOM 2176 QD LYS P 58 0.742 -11.611 4.234 0.00 0.00 Didn't type the following atom: ATOM 2211 QD2 ASN P 60 -6.523 -13.487 5.756 0.00 0.00 Didn't type the following atom: ATOM 2235 QG LYS P 61 -8.477 -17.809 9.041 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m10.pdb ############========== now at pdbs/nmr/1ahd-m10.pdb 116 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 Didn't type the following atom: ATOM 21888 QG MET P 0 4.864 16.985 18.269 0.00 0.00 Didn't type the following atom: ATOM 22011 QH2 ARG P 5 5.470 6.536 5.380 0.00 0.00 Didn't type the following atom: ATOM 22031 QE2 GLN P 6 -3.605 9.788 7.495 0.00 0.00 Didn't type the following atom: ATOM 22046 QG2 THR P 7 0.617 8.609 15.728 0.00 0.00 Didn't type the following atom: ATOM 22069 QR TYR P 8 -4.377 6.670 9.937 0.00 0.00 Didn't type the following atom: ATOM 22154 QB GLN P 12 -8.238 6.356 13.087 0.00 0.00 Didn't type the following atom: ATOM 22171 QG2 THR P 13 -6.061 0.497 13.098 0.00 0.00 Didn't type the following atom: ATOM 22211 QG GLU P 15 -13.653 3.984 12.649 0.00 0.00 Didn't type the following atom: ATOM 22231 QB LEU P 16 -9.852 1.781 10.681 0.00 0.00 Didn't type the following atom: ATOM 22232 QD1 LEU P 16 -8.373 3.619 9.172 0.00 0.00 Didn't type the following atom: ATOM 22233 QD2 LEU P 16 -9.898 1.578 7.404 0.00 0.00 Didn't type the following atom: ATOM 22234 QQD LEU P 16 -9.135 2.598 8.288 0.00 0.00 Didn't type the following atom: ATOM 22251 QG GLU P 17 -8.590 -3.374 11.794 0.00 0.00 Didn't type the following atom: ATOM 22294 QB GLU P 19 -15.005 -0.058 6.793 0.00 0.00 Didn't type the following atom: ATOM 22316 QB PHE P 20 -10.742 -3.024 6.877 0.00 0.00 Didn't type the following atom: ATOM 22317 QR PHE P 20 -9.317 -5.796 5.649 0.00 0.00 Didn't type the following atom: ATOM 22372 QB ASN P 23 -16.285 -2.515 2.408 0.00 0.00 Didn't type the following atom: ATOM 22399 QG ARG P 24 -11.083 -7.900 0.895 0.00 0.00 Didn't type the following atom: ATOM 22400 QD ARG P 24 -10.701 -9.720 2.316 0.00 0.00 Didn't type the following atom: ATOM 22446 QD1 LEU P 26 -15.428 0.335 2.062 0.00 0.00 Didn't type the following atom: ATOM 22447 QD2 LEU P 26 -12.740 1.853 1.661 0.00 0.00 Didn't type the following atom: ATOM 22448 QQD LEU P 26 -14.083 1.094 1.862 0.00 0.00 Didn't type the following atom: ATOM 22547 QG ARG P 30 -17.946 1.896 2.329 0.00 0.00 Didn't type the following atom: ATOM 22575 QB ARG P 31 -13.313 4.346 -1.248 0.00 0.00 Didn't type the following atom: ATOM 22576 QG ARG P 31 -11.844 5.161 0.558 0.00 0.00 Didn't type the following atom: ATOM 22599 QG1 ILE P 32 -14.271 9.125 -2.451 0.00 0.00 Didn't type the following atom: ATOM 22617 QB GLU P 33 -18.938 6.781 3.326 0.00 0.00 Didn't type the following atom: ATOM 22638 QG1 ILE P 34 -15.688 3.760 4.024 0.00 0.00 Didn't type the following atom: ATOM 22639 QG2 ILE P 34 -13.012 4.703 5.881 0.00 0.00 Didn't type the following atom: ATOM 22640 QD1 ILE P 34 -15.831 3.144 6.207 0.00 0.00 Didn't type the following atom: ATOM 22651 QB ALA P 35 -11.780 9.238 2.448 0.00 0.00 Didn't type the following atom: ATOM 22700 QB LEU P 38 -11.185 8.750 9.615 0.00 0.00 Didn't type the following atom: ATOM 22701 QD1 LEU P 38 -11.468 5.942 9.868 0.00 0.00 Didn't type the following atom: ATOM 22702 QD2 LEU P 38 -13.413 7.419 11.748 0.00 0.00 Didn't type the following atom: ATOM 22703 QQD LEU P 38 -12.441 6.680 10.807 0.00 0.00 Didn't type the following atom: ATOM 22735 QB LEU P 40 -8.553 9.493 6.206 0.00 0.00 Didn't type the following atom: ATOM 22736 QD1 LEU P 40 -8.202 8.103 8.608 0.00 0.00 Didn't type the following atom: ATOM 22737 QD2 LEU P 40 -6.825 10.935 8.665 0.00 0.00 Didn't type the following atom: ATOM 22738 QQD LEU P 40 -7.514 9.519 8.637 0.00 0.00 Didn't type the following atom: ATOM 22770 QG GLU P 42 -11.461 10.049 -1.029 0.00 0.00 Didn't type the following atom: ATOM 22796 QG ARG P 43 -3.361 6.984 -1.841 1.00 0.00 Didn't type the following atom: ATOM 22797 QD ARG P 43 -1.478 8.202 -1.978 1.00 0.00 Didn't type the following atom: ATOM 22817 QB GLN P 44 -5.370 7.982 4.371 1.00 0.00 Didn't type the following atom: ATOM 22818 QG GLN P 44 -3.256 9.047 3.647 1.00 0.00 Didn't type the following atom: ATOM 22839 QG1 ILE P 45 -9.798 6.846 4.236 1.00 0.00 Didn't type the following atom: ATOM 22840 QG2 ILE P 45 -10.519 3.736 3.388 1.00 0.00 Didn't type the following atom: ATOM 22841 QD1 ILE P 45 -9.468 5.609 6.155 1.00 0.00 Didn't type the following atom: ATOM 22888 QG1 ILE P 47 -2.099 4.859 0.185 1.00 0.00 Didn't type the following atom: ATOM 22889 QG2 ILE P 47 -0.656 2.715 2.080 1.00 0.00 Didn't type the following atom: ATOM 22890 QD1 ILE P 47 -1.950 3.099 -1.290 1.00 0.00 Didn't type the following atom: ATOM 22915 QB TRP P 48 -5.801 2.548 5.735 1.00 0.00 Didn't type the following atom: ATOM 22937 QR PHE P 49 -10.862 -0.501 3.743 1.00 0.00 Didn't type the following atom: ATOM 22955 QB GLN P 50 -3.848 -0.702 -0.104 1.00 0.00 Didn't type the following atom: ATOM 22956 QG GLN P 50 -2.376 -2.447 -1.035 1.00 0.00 Didn't type the following atom: ATOM 22973 QD2 ASN P 51 -0.267 -1.342 7.141 1.00 0.00 Didn't type the following atom: ATOM 22998 QB ARG P 52 -5.671 -3.736 6.501 1.00 0.00 Didn't type the following atom: ATOM 23027 QB ARG P 53 -5.585 -6.287 1.025 1.00 0.00 Didn't type the following atom: ATOM 23028 QG ARG P 53 -7.847 -6.097 1.972 1.00 0.00 Didn't type the following atom: ATOM 23031 QH2 ARG P 53 -10.801 -6.438 -2.171 1.00 0.00 Didn't type the following atom: ATOM 23050 QG MET P 54 -0.124 -7.282 -0.050 1.00 0.00 Didn't type the following atom: ATOM 23051 QE MET P 54 -3.254 -7.222 -1.251 1.00 0.00 Didn't type the following atom: ATOM 23103 QB TRP P 56 -6.032 -9.162 5.466 0.00 0.00 Didn't type the following atom: ATOM 23127 QG LYS P 57 -4.161 -12.162 1.641 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m11.pdb ############========== now at pdbs/nmr/1ahd-m11.pdb 117 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 24340 QD ARG P 5 6.422 9.921 6.831 0.00 0.00 Didn't type the following atom: ATOM 24342 QH2 ARG P 5 5.354 5.853 4.996 0.00 0.00 Didn't type the following atom: ATOM 24360 QB GLN P 6 -1.203 11.549 5.651 0.00 0.00 Didn't type the following atom: ATOM 24377 QG2 THR P 7 3.986 8.868 10.086 0.00 0.00 Didn't type the following atom: ATOM 24399 QB TYR P 8 -3.201 7.045 11.433 0.00 0.00 Didn't type the following atom: ATOM 24400 QR TYR P 8 -3.979 7.472 8.256 0.00 0.00 Didn't type the following atom: ATOM 24485 QB GLN P 12 -6.805 8.532 11.182 0.00 0.00 Didn't type the following atom: ATOM 24502 QG2 THR P 13 -5.346 2.379 12.044 0.00 0.00 Didn't type the following atom: ATOM 24542 QG GLU P 15 -13.399 4.121 9.800 0.00 0.00 Didn't type the following atom: ATOM 24562 QB LEU P 16 -9.007 1.787 9.237 0.00 0.00 Didn't type the following atom: ATOM 24563 QD1 LEU P 16 -8.105 4.080 7.940 0.00 0.00 Didn't type the following atom: ATOM 24564 QD2 LEU P 16 -11.130 3.602 7.531 0.00 0.00 Didn't type the following atom: ATOM 24565 QQD LEU P 16 -9.618 3.841 7.736 0.00 0.00 Didn't type the following atom: ATOM 24582 QG GLU P 17 -7.562 0.152 13.395 0.00 0.00 Didn't type the following atom: ATOM 24625 QB GLU P 19 -13.463 -0.614 8.111 0.00 0.00 Didn't type the following atom: ATOM 24626 QG GLU P 19 -15.021 0.836 9.101 0.00 0.00 Didn't type the following atom: ATOM 24648 QR PHE P 20 -8.004 -5.883 7.468 0.00 0.00 Didn't type the following atom: ATOM 24687 QB PHE P 22 -16.487 -4.706 9.127 0.00 0.00 Didn't type the following atom: ATOM 24688 QR PHE P 22 -19.556 -5.829 9.669 0.00 0.00 Didn't type the following atom: ATOM 24704 QD2 ASN P 23 -14.446 -2.972 6.045 0.00 0.00 Didn't type the following atom: ATOM 24729 QB ARG P 24 -11.033 -7.423 1.980 0.00 0.00 Didn't type the following atom: ATOM 24730 QG ARG P 24 -9.947 -8.915 3.336 0.00 0.00 Didn't type the following atom: ATOM 24755 QB TYR P 25 -10.785 -4.445 -0.911 0.00 0.00 Didn't type the following atom: ATOM 24756 QR TYR P 25 -13.274 -6.025 -2.335 0.00 0.00 Didn't type the following atom: ATOM 24776 QB LEU P 26 -14.940 -0.087 1.045 0.00 0.00 Didn't type the following atom: ATOM 24777 QD1 LEU P 26 -12.678 -0.934 3.270 0.00 0.00 Didn't type the following atom: ATOM 24778 QD2 LEU P 26 -14.719 1.308 3.466 0.00 0.00 Didn't type the following atom: ATOM 24779 QQD LEU P 26 -13.698 0.187 3.369 0.00 0.00 Didn't type the following atom: ATOM 24906 QB ARG P 31 -14.082 3.202 -0.956 0.00 0.00 Didn't type the following atom: ATOM 24908 QD ARG P 31 -11.324 2.103 0.504 0.00 0.00 Didn't type the following atom: ATOM 24909 QH1 ARG P 31 -10.130 -0.542 0.059 0.00 0.00 Didn't type the following atom: ATOM 24931 QG2 ILE P 32 -16.821 9.924 -1.435 0.00 0.00 Didn't type the following atom: ATOM 24932 QD1 ILE P 32 -16.827 7.796 -4.244 0.00 0.00 Didn't type the following atom: ATOM 24969 QG1 ILE P 34 -15.524 4.089 4.917 0.00 0.00 Didn't type the following atom: ATOM 24970 QG2 ILE P 34 -12.461 5.442 5.523 0.00 0.00 Didn't type the following atom: ATOM 24971 QD1 ILE P 34 -14.761 3.932 7.069 0.00 0.00 Didn't type the following atom: ATOM 24982 QB ALA P 35 -12.138 9.250 1.333 0.00 0.00 Didn't type the following atom: ATOM 25031 QB LEU P 38 -10.718 9.622 7.944 0.00 0.00 Didn't type the following atom: ATOM 25032 QD1 LEU P 38 -10.772 6.850 8.396 0.00 0.00 Didn't type the following atom: ATOM 25033 QD2 LEU P 38 -12.178 8.367 10.684 0.00 0.00 Didn't type the following atom: ATOM 25034 QQD LEU P 38 -11.475 7.609 9.539 0.00 0.00 Didn't type the following atom: ATOM 25066 QB LEU P 40 -8.107 9.726 4.637 0.00 0.00 Didn't type the following atom: ATOM 25067 QD1 LEU P 40 -7.951 8.501 7.182 0.00 0.00 Didn't type the following atom: ATOM 25068 QD2 LEU P 40 -6.193 11.049 6.965 0.00 0.00 Didn't type the following atom: ATOM 25069 QQD LEU P 40 -7.072 9.775 7.074 0.00 0.00 Didn't type the following atom: ATOM 25128 QD ARG P 43 -1.895 8.666 -0.761 1.00 0.00 Didn't type the following atom: ATOM 25129 QH1 ARG P 43 -1.158 10.830 1.159 1.00 0.00 Didn't type the following atom: ATOM 25148 QB GLN P 44 -5.664 8.406 2.825 1.00 0.00 Didn't type the following atom: ATOM 25149 QG GLN P 44 -3.195 8.630 2.784 1.00 0.00 Didn't type the following atom: ATOM 25170 QG1 ILE P 45 -10.252 7.115 2.654 1.00 0.00 Didn't type the following atom: ATOM 25171 QG2 ILE P 45 -10.651 3.932 3.004 1.00 0.00 Didn't type the following atom: ATOM 25172 QD1 ILE P 45 -9.298 6.808 4.740 1.00 0.00 Didn't type the following atom: ATOM 25195 QB LYS P 46 -7.354 3.862 -2.163 1.00 0.00 Didn't type the following atom: ATOM 25198 QE LYS P 46 -7.342 2.048 -6.202 1.00 0.00 Didn't type the following atom: ATOM 25219 QG1 ILE P 47 -2.428 4.657 -1.030 1.00 0.00 Didn't type the following atom: ATOM 25220 QG2 ILE P 47 -1.162 3.090 1.420 1.00 0.00 Didn't type the following atom: ATOM 25221 QD1 ILE P 47 -2.211 2.679 -2.136 1.00 0.00 Didn't type the following atom: ATOM 25246 QB TRP P 48 -6.017 3.000 4.740 1.00 0.00 Didn't type the following atom: ATOM 25267 QB PHE P 49 -8.426 -1.400 2.054 1.00 0.00 Didn't type the following atom: ATOM 25268 QR PHE P 49 -10.120 -0.376 4.773 1.00 0.00 Didn't type the following atom: ATOM 25286 QB GLN P 50 -3.840 -0.963 -0.496 1.00 0.00 Didn't type the following atom: ATOM 25287 QG GLN P 50 -2.386 -2.811 -1.219 1.00 0.00 Didn't type the following atom: ATOM 25288 QE2 GLN P 50 -0.169 -0.540 -1.390 1.00 0.00 Didn't type the following atom: ATOM 25304 QD2 ASN P 51 1.174 0.537 2.733 1.00 0.00 Didn't type the following atom: ATOM 25329 QB ARG P 52 -5.213 -2.813 6.203 1.00 0.00 Didn't type the following atom: ATOM 25330 QG ARG P 52 -5.775 -3.839 8.146 1.00 0.00 Didn't type the following atom: ATOM 25333 QH2 ARG P 52 -1.700 0.146 9.560 1.00 0.00 Didn't type the following atom: ATOM 25358 QB ARG P 53 -5.098 -6.799 1.654 1.00 0.00 Didn't type the following atom: ATOM 25359 QG ARG P 53 -7.350 -6.398 2.609 1.00 0.00 Didn't type the following atom: ATOM 25360 QD ARG P 53 -7.693 -6.092 0.320 1.00 0.00 Didn't type the following atom: ATOM 25381 QG MET P 54 -0.672 -5.742 0.158 1.00 0.00 Didn't type the following atom: ATOM 25382 QE MET P 54 -2.741 -7.986 -1.038 1.00 0.00 Didn't type the following atom: ATOM 25408 QE LYS P 55 2.822 -3.668 7.551 0.00 0.00 Didn't type the following atom: ATOM 25434 QB TRP P 56 -4.571 -8.583 6.950 0.00 0.00 Didn't type the following atom: ATOM 25457 QB LYS P 57 -1.641 -11.196 2.813 0.00 0.00 Didn't type the following atom: ATOM 25460 QE LYS P 57 -0.610 -10.574 0.190 0.00 0.00 Didn't type the following atom: ATOM 25520 QB ASN P 60 -4.665 -12.507 9.020 0.00 0.00 Didn't type the following atom: ATOM 25563 QG2 THR P 62 -6.336 -14.438 5.950 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m12.pdb ############========== now at pdbs/nmr/1ahd-m12.pdb 118 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 26693 QE2 GLN P 6 -4.072 6.816 12.936 0.00 0.00 Didn't type the following atom: ATOM 26730 QB TYR P 8 -6.747 7.553 12.264 0.00 0.00 Didn't type the following atom: ATOM 26731 QR TYR P 8 -4.680 7.564 9.674 0.00 0.00 Didn't type the following atom: ATOM 26816 QB GLN P 12 -10.146 7.223 11.032 0.00 0.00 Didn't type the following atom: ATOM 26833 QG2 THR P 13 -7.154 2.806 12.929 0.00 0.00 Didn't type the following atom: ATOM 26873 QG GLU P 15 -14.723 3.647 9.459 0.00 0.00 Didn't type the following atom: ATOM 26893 QB LEU P 16 -10.384 1.288 9.063 0.00 0.00 Didn't type the following atom: ATOM 26894 QD1 LEU P 16 -9.455 3.721 8.052 0.00 0.00 Didn't type the following atom: ATOM 26895 QD2 LEU P 16 -11.243 2.206 6.018 0.00 0.00 Didn't type the following atom: ATOM 26896 QQD LEU P 16 -10.349 2.963 7.036 0.00 0.00 Didn't type the following atom: ATOM 26913 QG GLU P 17 -9.745 -1.358 12.535 0.00 0.00 Didn't type the following atom: ATOM 26936 QB LYS P 18 -16.274 -1.345 11.166 0.00 0.00 Didn't type the following atom: ATOM 26956 QB GLU P 19 -14.196 -1.620 5.679 0.00 0.00 Didn't type the following atom: ATOM 26957 QG GLU P 19 -15.392 0.280 6.186 0.00 0.00 Didn't type the following atom: ATOM 26978 QB PHE P 20 -10.744 -3.745 6.537 0.00 0.00 Didn't type the following atom: ATOM 26979 QR PHE P 20 -9.198 -6.659 5.927 0.00 0.00 Didn't type the following atom: ATOM 27019 QR PHE P 22 -21.057 -7.052 6.156 0.00 0.00 Didn't type the following atom: ATOM 27035 QD2 ASN P 23 -16.277 -3.739 3.989 0.00 0.00 Didn't type the following atom: ATOM 27060 QB ARG P 24 -12.379 -7.956 0.341 0.00 0.00 Didn't type the following atom: ATOM 27087 QR TYR P 25 -11.976 -8.375 -3.805 0.00 0.00 Didn't type the following atom: ATOM 27107 QB LEU P 26 -14.253 -0.035 -2.261 0.00 0.00 Didn't type the following atom: ATOM 27108 QD1 LEU P 26 -13.409 -1.683 0.403 0.00 0.00 Didn't type the following atom: ATOM 27109 QD2 LEU P 26 -14.511 1.149 0.377 0.00 0.00 Didn't type the following atom: ATOM 27110 QQD LEU P 26 -13.960 -0.267 0.390 0.00 0.00 Didn't type the following atom: ATOM 27151 QG ARG P 28 -13.916 4.834 -7.470 0.00 0.00 Didn't type the following atom: ATOM 27209 QG ARG P 30 -17.695 1.739 0.446 0.00 0.00 Didn't type the following atom: ATOM 27237 QB ARG P 31 -13.515 2.842 -4.140 0.00 0.00 Didn't type the following atom: ATOM 27238 QG ARG P 31 -12.253 1.127 -3.145 0.00 0.00 Didn't type the following atom: ATOM 27239 QD ARG P 31 -10.358 2.211 -3.833 0.00 0.00 Didn't type the following atom: ATOM 27241 QH2 ARG P 31 -10.188 5.967 -1.501 0.00 0.00 Didn't type the following atom: ATOM 27261 QG1 ILE P 32 -13.510 7.440 -5.229 0.00 0.00 Didn't type the following atom: ATOM 27262 QG2 ILE P 32 -15.208 9.768 -3.559 0.00 0.00 Didn't type the following atom: ATOM 27280 QG GLU P 33 -19.128 7.146 -2.098 0.00 0.00 Didn't type the following atom: ATOM 27300 QG1 ILE P 34 -14.500 3.244 1.729 0.00 0.00 Didn't type the following atom: ATOM 27301 QG2 ILE P 34 -13.252 4.610 4.328 0.00 0.00 Didn't type the following atom: ATOM 27302 QD1 ILE P 34 -16.369 3.223 3.072 0.00 0.00 Didn't type the following atom: ATOM 27313 QB ALA P 35 -11.307 9.068 0.952 0.00 0.00 Didn't type the following atom: ATOM 27362 QB LEU P 38 -12.078 8.478 7.480 0.00 0.00 Didn't type the following atom: ATOM 27363 QD1 LEU P 38 -11.903 5.672 7.649 0.00 0.00 Didn't type the following atom: ATOM 27364 QD2 LEU P 38 -14.876 6.396 7.663 0.00 0.00 Didn't type the following atom: ATOM 27365 QQD LEU P 38 -13.389 6.035 7.656 0.00 0.00 Didn't type the following atom: ATOM 27397 QB LEU P 40 -7.833 9.089 5.695 0.00 0.00 Didn't type the following atom: ATOM 27398 QD1 LEU P 40 -7.493 7.082 7.704 0.00 0.00 Didn't type the following atom: ATOM 27399 QD2 LEU P 40 -7.429 9.907 8.926 0.00 0.00 Didn't type the following atom: ATOM 27400 QQD LEU P 40 -7.461 8.494 8.315 0.00 0.00 Didn't type the following atom: ATOM 27432 QG GLU P 42 -10.979 8.966 -2.679 0.00 0.00 Didn't type the following atom: ATOM 27459 QD ARG P 43 -1.260 8.176 0.043 1.00 0.00 Didn't type the following atom: ATOM 27479 QB GLN P 44 -5.311 7.970 4.134 1.00 0.00 Didn't type the following atom: ATOM 27480 QG GLN P 44 -3.150 8.656 3.133 1.00 0.00 Didn't type the following atom: ATOM 27501 QG1 ILE P 45 -10.357 6.821 2.776 1.00 0.00 Didn't type the following atom: ATOM 27502 QG2 ILE P 45 -10.646 3.674 2.113 1.00 0.00 Didn't type the following atom: ATOM 27503 QD1 ILE P 45 -9.923 6.007 4.886 1.00 0.00 Didn't type the following atom: ATOM 27526 QB LYS P 46 -6.028 4.197 -1.861 1.00 0.00 Didn't type the following atom: ATOM 27550 QG1 ILE P 47 -1.947 4.711 0.204 1.00 0.00 Didn't type the following atom: ATOM 27551 QG2 ILE P 47 -0.881 2.661 2.460 1.00 0.00 Didn't type the following atom: ATOM 27552 QD1 ILE P 47 -1.701 2.890 -1.192 1.00 0.00 Didn't type the following atom: ATOM 27577 QB TRP P 48 -6.454 2.701 5.212 1.00 0.00 Didn't type the following atom: ATOM 27599 QR PHE P 49 -11.042 -0.684 3.006 1.00 0.00 Didn't type the following atom: ATOM 27617 QB GLN P 50 -3.635 -0.781 -0.126 1.00 0.00 Didn't type the following atom: ATOM 27618 QG GLN P 50 -2.443 -2.626 -1.202 1.00 0.00 Didn't type the following atom: ATOM 27619 QE2 GLN P 50 -0.221 -0.310 -1.199 1.00 0.00 Didn't type the following atom: ATOM 27660 QB ARG P 52 -5.885 -2.975 6.491 1.00 0.00 Didn't type the following atom: ATOM 27661 QG ARG P 52 -6.565 -4.369 8.211 1.00 0.00 Didn't type the following atom: ATOM 27689 QB ARG P 53 -6.629 -5.978 2.406 1.00 0.00 Didn't type the following atom: ATOM 27691 QD ARG P 53 -9.102 -7.735 1.728 1.00 0.00 Didn't type the following atom: ATOM 27712 QG MET P 54 -1.550 -6.851 -0.460 1.00 0.00 Didn't type the following atom: ATOM 27713 QE MET P 54 -3.848 -6.800 -2.303 1.00 0.00 Didn't type the following atom: ATOM 27739 QE LYS P 55 3.141 -6.654 8.735 0.00 0.00 Didn't type the following atom: ATOM 27765 QB TRP P 56 -5.303 -8.824 6.769 0.00 0.00 Didn't type the following atom: ATOM 27875 QB LYS P 61 -6.078 -15.024 11.761 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m13.pdb ############========== now at pdbs/nmr/1ahd-m13.pdb 119 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 29002 QD ARG P 5 6.590 9.288 6.664 0.00 0.00 Didn't type the following atom: ATOM 29022 QB GLN P 6 -1.708 11.018 8.348 0.00 0.00 Didn't type the following atom: ATOM 29062 QR TYR P 8 -3.984 7.080 7.788 0.00 0.00 Didn't type the following atom: ATOM 29147 QB GLN P 12 -8.546 7.942 10.494 0.00 0.00 Didn't type the following atom: ATOM 29149 QE2 GLN P 12 -6.357 9.652 10.160 0.00 0.00 Didn't type the following atom: ATOM 29164 QG2 THR P 13 -7.564 1.773 12.734 0.00 0.00 Didn't type the following atom: ATOM 29184 QB LEU P 14 -12.478 4.254 15.239 0.00 0.00 Didn't type the following atom: ATOM 29204 QG GLU P 15 -14.454 4.852 9.357 0.00 0.00 Didn't type the following atom: ATOM 29224 QB LEU P 16 -10.805 1.763 8.329 0.00 0.00 Didn't type the following atom: ATOM 29225 QD1 LEU P 16 -9.789 4.086 7.270 0.00 0.00 Didn't type the following atom: ATOM 29226 QD2 LEU P 16 -12.644 3.572 6.198 0.00 0.00 Didn't type the following atom: ATOM 29227 QQD LEU P 16 -11.217 3.829 6.734 0.00 0.00 Didn't type the following atom: ATOM 29244 QG GLU P 17 -10.171 -0.586 12.430 0.00 0.00 Didn't type the following atom: ATOM 29287 QB GLU P 19 -14.733 -0.706 5.677 0.00 0.00 Didn't type the following atom: ATOM 29288 QG GLU P 19 -15.514 1.303 6.450 0.00 0.00 Didn't type the following atom: ATOM 29309 QB PHE P 20 -11.536 -3.740 7.469 0.00 0.00 Didn't type the following atom: ATOM 29310 QR PHE P 20 -9.723 -6.238 6.254 0.00 0.00 Didn't type the following atom: ATOM 29366 QD2 ASN P 23 -17.358 -2.682 4.443 0.00 0.00 Didn't type the following atom: ATOM 29393 QD ARG P 24 -10.481 -9.124 1.226 0.00 0.00 Didn't type the following atom: ATOM 29439 QD1 LEU P 26 -15.217 0.833 1.792 0.00 0.00 Didn't type the following atom: ATOM 29440 QD2 LEU P 26 -12.940 -0.544 0.188 0.00 0.00 Didn't type the following atom: ATOM 29441 QQD LEU P 26 -14.079 0.145 0.990 0.00 0.00 Didn't type the following atom: ATOM 29539 QB ARG P 30 -17.889 2.435 -0.416 0.00 0.00 Didn't type the following atom: ATOM 29594 QD1 ILE P 32 -15.108 6.449 -6.025 0.00 0.00 Didn't type the following atom: ATOM 29611 QG GLU P 33 -19.317 7.608 -1.745 0.00 0.00 Didn't type the following atom: ATOM 29631 QG1 ILE P 34 -14.242 4.480 1.476 0.00 0.00 Didn't type the following atom: ATOM 29632 QG2 ILE P 34 -13.070 5.784 4.179 0.00 0.00 Didn't type the following atom: ATOM 29633 QD1 ILE P 34 -16.073 4.383 2.872 0.00 0.00 Didn't type the following atom: ATOM 29644 QB ALA P 35 -11.230 9.820 -0.490 0.00 0.00 Didn't type the following atom: ATOM 29693 QB LEU P 38 -11.324 9.651 6.524 0.00 0.00 Didn't type the following atom: ATOM 29694 QD1 LEU P 38 -11.647 6.992 7.400 0.00 0.00 Didn't type the following atom: ATOM 29695 QD2 LEU P 38 -13.557 8.875 8.932 0.00 0.00 Didn't type the following atom: ATOM 29696 QQD LEU P 38 -12.602 7.934 8.165 0.00 0.00 Didn't type the following atom: ATOM 29728 QB LEU P 40 -7.817 9.716 4.393 0.00 0.00 Didn't type the following atom: ATOM 29729 QD1 LEU P 40 -7.931 8.781 7.041 0.00 0.00 Didn't type the following atom: ATOM 29730 QD2 LEU P 40 -6.188 11.323 6.783 0.00 0.00 Didn't type the following atom: ATOM 29731 QQD LEU P 40 -7.060 10.052 6.911 0.00 0.00 Didn't type the following atom: ATOM 29746 QG2 THR P 41 -4.373 12.929 0.734 0.00 0.00 Didn't type the following atom: ATOM 29788 QB ARG P 43 -3.469 8.586 -2.549 1.00 0.00 Didn't type the following atom: ATOM 29789 QG ARG P 43 -2.184 6.850 -1.316 1.00 0.00 Didn't type the following atom: ATOM 29810 QB GLN P 44 -5.192 8.136 3.104 1.00 0.00 Didn't type the following atom: ATOM 29811 QG GLN P 44 -2.798 8.584 2.514 1.00 0.00 Didn't type the following atom: ATOM 29832 QG1 ILE P 45 -10.010 7.385 1.517 1.00 0.00 Didn't type the following atom: ATOM 29833 QG2 ILE P 45 -10.685 4.211 1.536 1.00 0.00 Didn't type the following atom: ATOM 29834 QD1 ILE P 45 -9.720 6.972 3.772 1.00 0.00 Didn't type the following atom: ATOM 29857 QB LYS P 46 -6.331 3.480 -2.469 1.00 0.00 Didn't type the following atom: ATOM 29861 QZ LYS P 46 -7.029 1.235 -6.581 1.00 0.00 Didn't type the following atom: ATOM 29881 QG1 ILE P 47 -1.872 4.330 -0.221 1.00 0.00 Didn't type the following atom: ATOM 29882 QG2 ILE P 47 -0.953 2.481 2.227 1.00 0.00 Didn't type the following atom: ATOM 29883 QD1 ILE P 47 -1.654 2.399 -1.455 1.00 0.00 Didn't type the following atom: ATOM 29908 QB TRP P 48 -6.674 2.900 4.693 1.00 0.00 Didn't type the following atom: ATOM 29930 QR PHE P 49 -11.160 -0.218 3.197 1.00 0.00 Didn't type the following atom: ATOM 29948 QB GLN P 50 -3.929 -1.311 -0.163 1.00 0.00 Didn't type the following atom: ATOM 29965 QB ASN P 51 -2.638 -1.355 5.565 1.00 0.00 Didn't type the following atom: ATOM 29991 QB ARG P 52 -7.007 -3.989 6.190 1.00 0.00 Didn't type the following atom: ATOM 29993 QD ARG P 52 -5.038 -1.802 7.611 1.00 0.00 Didn't type the following atom: ATOM 30020 QB ARG P 53 -4.776 -7.174 1.472 1.00 0.00 Didn't type the following atom: ATOM 30021 QG ARG P 53 -7.229 -7.100 1.815 1.00 0.00 Didn't type the following atom: ATOM 30044 QE MET P 54 -2.051 -7.792 0.096 1.00 0.00 Didn't type the following atom: ATOM 30069 QD LYS P 55 -2.140 -3.721 9.213 0.00 0.00 Didn't type the following atom: ATOM 30096 QB TRP P 56 -5.770 -9.185 6.511 0.00 0.00 Didn't type the following atom: ATOM 30182 QB ASN P 60 -5.693 -13.811 7.682 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m14.pdb ############========== now at pdbs/nmr/1ahd-m14.pdb 120 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 31332 QG ARG P 5 2.478 9.315 7.530 0.00 0.00 Didn't type the following atom: ATOM 31334 QH1 ARG P 5 2.680 6.382 9.182 0.00 0.00 Didn't type the following atom: ATOM 31353 QB GLN P 6 -2.061 9.312 5.380 0.00 0.00 Didn't type the following atom: ATOM 31354 QG GLN P 6 -4.139 9.338 6.352 0.00 0.00 Didn't type the following atom: ATOM 31393 QR TYR P 8 -5.168 5.845 6.546 0.00 0.00 Didn't type the following atom: ATOM 31478 QB GLN P 12 -9.889 7.367 8.763 0.00 0.00 Didn't type the following atom: ATOM 31479 QG GLN P 12 -11.748 9.022 8.945 0.00 0.00 Didn't type the following atom: ATOM 31495 QG2 THR P 13 -9.099 0.831 11.639 0.00 0.00 Didn't type the following atom: ATOM 31535 QG GLU P 15 -15.813 3.685 7.705 0.00 0.00 Didn't type the following atom: ATOM 31555 QB LEU P 16 -11.784 0.989 6.609 0.00 0.00 Didn't type the following atom: ATOM 31556 QD1 LEU P 16 -10.882 3.588 6.137 0.00 0.00 Didn't type the following atom: ATOM 31557 QD2 LEU P 16 -12.973 2.696 4.096 0.00 0.00 Didn't type the following atom: ATOM 31558 QQD LEU P 16 -11.927 3.142 5.117 0.00 0.00 Didn't type the following atom: ATOM 31575 QG GLU P 17 -12.112 -1.277 11.035 0.00 0.00 Didn't type the following atom: ATOM 31599 QG LYS P 18 -18.117 -1.498 8.428 0.00 0.00 Didn't type the following atom: ATOM 31618 QB GLU P 19 -15.520 -1.584 3.425 0.00 0.00 Didn't type the following atom: ATOM 31640 QB PHE P 20 -11.939 -4.253 5.426 0.00 0.00 Didn't type the following atom: ATOM 31641 QR PHE P 20 -9.594 -6.468 4.629 0.00 0.00 Didn't type the following atom: ATOM 31681 QR PHE P 22 -21.657 -7.762 2.081 0.00 0.00 Didn't type the following atom: ATOM 31697 QD2 ASN P 23 -16.537 -3.381 0.788 0.00 0.00 Didn't type the following atom: ATOM 31722 QB ARG P 24 -11.697 -8.260 -1.785 0.00 0.00 Didn't type the following atom: ATOM 31769 QB LEU P 26 -14.487 -0.843 -3.686 0.00 0.00 Didn't type the following atom: ATOM 31770 QD1 LEU P 26 -13.055 -1.838 -1.097 0.00 0.00 Didn't type the following atom: ATOM 31771 QD2 LEU P 26 -15.208 0.319 -1.066 0.00 0.00 Didn't type the following atom: ATOM 31772 QQD LEU P 26 -14.131 -0.760 -1.081 0.00 0.00 Didn't type the following atom: ATOM 31813 QG ARG P 28 -13.567 3.547 -9.572 0.00 0.00 Didn't type the following atom: ATOM 31814 QD ARG P 28 -14.473 4.667 -11.371 0.00 0.00 Didn't type the following atom: ATOM 31816 QH2 ARG P 28 -12.679 3.010 -15.051 0.00 0.00 Didn't type the following atom: ATOM 31842 QG ARG P 29 -17.136 5.622 -9.523 0.00 0.00 Didn't type the following atom: ATOM 31899 QB ARG P 31 -13.614 1.499 -4.471 0.00 0.00 Didn't type the following atom: ATOM 31900 QG ARG P 31 -11.780 2.686 -4.816 0.00 0.00 Didn't type the following atom: ATOM 31901 QD ARG P 31 -11.510 2.714 -2.350 0.00 0.00 Didn't type the following atom: ATOM 31902 QH1 ARG P 31 -9.156 4.868 -3.996 0.00 0.00 Didn't type the following atom: ATOM 31903 QH2 ARG P 31 -7.853 2.161 -5.089 0.00 0.00 Didn't type the following atom: ATOM 31923 QG1 ILE P 32 -13.507 6.093 -6.946 0.00 0.00 Didn't type the following atom: ATOM 31924 QG2 ILE P 32 -15.253 8.881 -6.151 0.00 0.00 Didn't type the following atom: ATOM 31925 QD1 ILE P 32 -14.138 7.159 -8.882 0.00 0.00 Didn't type the following atom: ATOM 31942 QG GLU P 33 -18.837 6.462 -4.728 0.00 0.00 Didn't type the following atom: ATOM 31962 QG1 ILE P 34 -15.138 3.174 -0.183 0.00 0.00 Didn't type the following atom: ATOM 31963 QG2 ILE P 34 -13.892 4.866 2.330 0.00 0.00 Didn't type the following atom: ATOM 31964 QD1 ILE P 34 -16.588 2.889 1.562 0.00 0.00 Didn't type the following atom: ATOM 31975 QB ALA P 35 -12.248 8.969 -1.812 0.00 0.00 Didn't type the following atom: ATOM 32024 QB LEU P 38 -13.185 8.903 5.089 0.00 0.00 Didn't type the following atom: ATOM 32025 QD1 LEU P 38 -13.470 6.070 5.509 0.00 0.00 Didn't type the following atom: ATOM 32026 QD2 LEU P 38 -15.176 7.714 7.472 0.00 0.00 Didn't type the following atom: ATOM 32027 QQD LEU P 38 -14.323 6.892 6.490 0.00 0.00 Didn't type the following atom: ATOM 32059 QB LEU P 40 -9.557 9.583 2.893 0.00 0.00 Didn't type the following atom: ATOM 32060 QD1 LEU P 40 -9.603 8.412 5.441 0.00 0.00 Didn't type the following atom: ATOM 32061 QD2 LEU P 40 -8.213 11.185 5.445 0.00 0.00 Didn't type the following atom: ATOM 32062 QQD LEU P 40 -8.907 9.799 5.444 0.00 0.00 Didn't type the following atom: ATOM 32093 QB GLU P 42 -9.529 7.846 -4.831 0.00 0.00 Didn't type the following atom: ATOM 32121 QD ARG P 43 -1.599 7.444 -0.920 1.00 0.00 Didn't type the following atom: ATOM 32122 QH1 ARG P 43 -0.527 9.536 0.826 1.00 0.00 Didn't type the following atom: ATOM 32141 QB GLN P 44 -6.471 8.277 2.570 1.00 0.00 Didn't type the following atom: ATOM 32142 QG GLN P 44 -5.934 10.197 1.543 1.00 0.00 Didn't type the following atom: ATOM 32143 QE2 GLN P 44 -2.998 8.895 2.726 1.00 0.00 Didn't type the following atom: ATOM 32163 QG1 ILE P 45 -10.849 6.849 0.482 1.00 0.00 Didn't type the following atom: ATOM 32164 QG2 ILE P 45 -11.123 3.622 0.505 1.00 0.00 Didn't type the following atom: ATOM 32165 QD1 ILE P 45 -10.807 6.520 2.773 1.00 0.00 Didn't type the following atom: ATOM 32188 QB LYS P 46 -6.592 2.700 -3.021 1.00 0.00 Didn't type the following atom: ATOM 32190 QD LYS P 46 -3.547 1.508 -3.070 1.00 0.00 Didn't type the following atom: ATOM 32191 QE LYS P 46 -4.816 1.221 -5.102 1.00 0.00 Didn't type the following atom: ATOM 32212 QG1 ILE P 47 -2.189 4.978 0.054 1.00 0.00 Didn't type the following atom: ATOM 32213 QG2 ILE P 47 -1.333 3.322 2.647 1.00 0.00 Didn't type the following atom: ATOM 32214 QD1 ILE P 47 -1.402 3.060 -0.967 1.00 0.00 Didn't type the following atom: ATOM 32239 QB TRP P 48 -7.269 3.105 4.393 1.00 0.00 Didn't type the following atom: ATOM 32261 QR PHE P 49 -11.004 -0.558 1.748 1.00 0.00 Didn't type the following atom: ATOM 32279 QB GLN P 50 -3.497 -1.295 -0.443 1.00 0.00 Didn't type the following atom: ATOM 32281 QE2 GLN P 50 -2.628 -5.399 0.115 1.00 0.00 Didn't type the following atom: ATOM 32296 QB ASN P 51 -1.870 -0.014 4.515 1.00 0.00 Didn't type the following atom: ATOM 32322 QB ARG P 52 -6.177 -2.297 6.281 1.00 0.00 Didn't type the following atom: ATOM 32351 QB ARG P 53 -4.440 -6.872 2.056 1.00 0.00 Didn't type the following atom: ATOM 32352 QG ARG P 53 -6.374 -5.375 2.176 1.00 0.00 Didn't type the following atom: ATOM 32354 QH1 ARG P 53 -9.210 -4.610 1.951 1.00 0.00 Didn't type the following atom: ATOM 32355 QH2 ARG P 53 -9.689 -4.968 -1.201 1.00 0.00 Didn't type the following atom: ATOM 32375 QE MET P 54 -0.647 -7.865 0.346 1.00 0.00 Didn't type the following atom: ATOM 32398 QB LYS P 55 -1.911 -5.013 8.214 0.00 0.00 Didn't type the following atom: ATOM 32399 QG LYS P 55 -2.751 -5.743 10.242 0.00 0.00 Didn't type the following atom: ATOM 32427 QB TRP P 56 -5.548 -7.892 6.974 0.00 0.00 Didn't type the following atom: ATOM 32452 QD LYS P 57 -0.308 -10.174 2.736 0.00 0.00 Didn't type the following atom: ATOM 32478 QG LYS P 58 0.120 -11.160 10.213 0.00 0.00 Didn't type the following atom: ATOM 32498 QG GLU P 59 -2.514 -10.330 11.505 0.00 0.00 Didn't type the following atom: ATOM 32513 QB ASN P 60 -6.912 -11.914 8.271 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m15.pdb ############========== now at pdbs/nmr/1ahd-m15.pdb 121 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 Didn't type the following atom: ATOM 33663 QG ARG P 5 4.119 9.042 7.786 0.00 0.00 Didn't type the following atom: ATOM 33685 QG GLN P 6 -1.418 9.675 6.728 0.00 0.00 Didn't type the following atom: ATOM 33723 QB TYR P 8 -4.198 7.414 10.868 0.00 0.00 Didn't type the following atom: ATOM 33724 QR TYR P 8 -4.027 7.386 7.603 0.00 0.00 Didn't type the following atom: ATOM 33809 QB GLN P 12 -7.748 8.882 10.776 0.00 0.00 Didn't type the following atom: ATOM 33810 QG GLN P 12 -7.894 10.970 11.828 0.00 0.00 Didn't type the following atom: ATOM 33811 QE2 GLN P 12 -9.132 11.421 8.770 0.00 0.00 Didn't type the following atom: ATOM 33826 QG2 THR P 13 -5.837 2.809 12.478 0.00 0.00 Didn't type the following atom: ATOM 33846 QB LEU P 14 -11.769 5.119 15.201 0.00 0.00 Didn't type the following atom: ATOM 33866 QG GLU P 15 -13.361 5.587 10.005 0.00 0.00 Didn't type the following atom: ATOM 33886 QB LEU P 16 -9.612 2.700 8.652 0.00 0.00 Didn't type the following atom: ATOM 33887 QD1 LEU P 16 -8.805 5.120 7.460 0.00 0.00 Didn't type the following atom: ATOM 33888 QD2 LEU P 16 -11.472 4.112 6.295 0.00 0.00 Didn't type the following atom: ATOM 33889 QQD LEU P 16 -10.138 4.616 6.877 0.00 0.00 Didn't type the following atom: ATOM 33906 QG GLU P 17 -8.425 -0.622 12.073 0.00 0.00 Didn't type the following atom: ATOM 33949 QB GLU P 19 -14.494 0.901 7.299 0.00 0.00 Didn't type the following atom: ATOM 33950 QG GLU P 19 -15.091 0.504 5.107 0.00 0.00 Didn't type the following atom: ATOM 33971 QB PHE P 20 -10.441 -2.155 6.780 0.00 0.00 Didn't type the following atom: ATOM 33972 QR PHE P 20 -9.024 -5.090 5.949 0.00 0.00 Didn't type the following atom: ATOM 34012 QR PHE P 22 -20.011 -6.201 8.485 0.00 0.00 Didn't type the following atom: ATOM 34027 QB ASN P 23 -16.722 -2.701 3.434 0.00 0.00 Didn't type the following atom: ATOM 34100 QB LEU P 26 -13.627 -0.525 -0.369 0.00 0.00 Didn't type the following atom: ATOM 34101 QD1 LEU P 26 -15.652 0.613 1.857 0.00 0.00 Didn't type the following atom: ATOM 34102 QD2 LEU P 26 -13.073 1.944 0.712 0.00 0.00 Didn't type the following atom: ATOM 34103 QQD LEU P 26 -14.362 1.278 1.285 0.00 0.00 Didn't type the following atom: ATOM 34202 QG ARG P 30 -17.802 2.326 1.581 0.00 0.00 Didn't type the following atom: ATOM 34230 QB ARG P 31 -14.000 4.083 -2.419 0.00 0.00 Didn't type the following atom: ATOM 34231 QG ARG P 31 -12.154 5.027 -1.093 0.00 0.00 Didn't type the following atom: ATOM 34254 QG1 ILE P 32 -14.652 8.569 -4.472 0.00 0.00 Didn't type the following atom: ATOM 34255 QG2 ILE P 32 -16.494 10.919 -3.222 0.00 0.00 Didn't type the following atom: ATOM 34256 QD1 ILE P 32 -16.326 8.649 -6.062 0.00 0.00 Didn't type the following atom: ATOM 34293 QG1 ILE P 34 -15.940 4.681 2.970 0.00 0.00 Didn't type the following atom: ATOM 34294 QG2 ILE P 34 -13.104 5.923 4.348 0.00 0.00 Didn't type the following atom: ATOM 34295 QD1 ILE P 34 -15.769 4.407 5.228 0.00 0.00 Didn't type the following atom: ATOM 34306 QB ALA P 35 -12.092 9.792 0.222 0.00 0.00 Didn't type the following atom: ATOM 34355 QB LEU P 38 -11.386 9.963 6.897 0.00 0.00 Didn't type the following atom: ATOM 34356 QD1 LEU P 38 -11.497 7.355 7.884 0.00 0.00 Didn't type the following atom: ATOM 34357 QD2 LEU P 38 -12.317 9.423 10.029 0.00 0.00 Didn't type the following atom: ATOM 34358 QQD LEU P 38 -11.907 8.389 8.957 0.00 0.00 Didn't type the following atom: ATOM 34390 QB LEU P 40 -8.478 10.091 3.619 0.00 0.00 Didn't type the following atom: ATOM 34391 QD1 LEU P 40 -8.618 8.781 6.107 0.00 0.00 Didn't type the following atom: ATOM 34392 QD2 LEU P 40 -6.718 11.238 6.154 0.00 0.00 Didn't type the following atom: ATOM 34393 QQD LEU P 40 -7.668 10.010 6.131 0.00 0.00 Didn't type the following atom: ATOM 34452 QD ARG P 43 -1.999 7.044 -1.251 1.00 0.00 Didn't type the following atom: ATOM 34453 QH1 ARG P 43 -1.364 9.099 0.952 1.00 0.00 Didn't type the following atom: ATOM 34472 QB GLN P 44 -5.912 8.525 2.751 1.00 0.00 Didn't type the following atom: ATOM 34473 QG GLN P 44 -3.665 9.098 1.882 1.00 0.00 Didn't type the following atom: ATOM 34494 QG1 ILE P 45 -10.649 7.151 1.584 1.00 0.00 Didn't type the following atom: ATOM 34495 QG2 ILE P 45 -11.045 3.978 2.075 1.00 0.00 Didn't type the following atom: ATOM 34496 QD1 ILE P 45 -9.926 7.035 3.782 1.00 0.00 Didn't type the following atom: ATOM 34519 QB LYS P 46 -6.969 3.951 -2.624 1.00 0.00 Didn't type the following atom: ATOM 34520 QG LYS P 46 -6.226 1.751 -3.460 1.00 0.00 Didn't type the following atom: ATOM 34522 QE LYS P 46 -5.120 1.626 -5.755 1.00 0.00 Didn't type the following atom: ATOM 34543 QG1 ILE P 47 -2.186 4.836 -0.772 1.00 0.00 Didn't type the following atom: ATOM 34544 QG2 ILE P 47 -1.257 3.285 1.742 1.00 0.00 Didn't type the following atom: ATOM 34545 QD1 ILE P 47 -2.196 2.928 -2.031 1.00 0.00 Didn't type the following atom: ATOM 34570 QB TRP P 48 -6.326 3.395 4.481 1.00 0.00 Didn't type the following atom: ATOM 34591 QB PHE P 49 -8.550 -0.878 1.485 1.00 0.00 Didn't type the following atom: ATOM 34592 QR PHE P 49 -11.148 -0.009 3.301 1.00 0.00 Didn't type the following atom: ATOM 34610 QB GLN P 50 -4.451 -0.898 -0.589 1.00 0.00 Didn't type the following atom: ATOM 34611 QG GLN P 50 -2.669 -2.515 -1.164 1.00 0.00 Didn't type the following atom: ATOM 34612 QE2 GLN P 50 -3.252 0.050 -3.228 1.00 0.00 Didn't type the following atom: ATOM 34628 QD2 ASN P 51 0.855 -1.243 5.318 1.00 0.00 Didn't type the following atom: ATOM 34653 QB ARG P 52 -6.018 -3.726 6.020 1.00 0.00 Didn't type the following atom: ATOM 34655 QD ARG P 52 -3.887 -1.674 7.234 1.00 0.00 Didn't type the following atom: ATOM 34682 QB ARG P 53 -4.811 -7.169 1.477 1.00 0.00 Didn't type the following atom: ATOM 34683 QG ARG P 53 -7.008 -6.279 2.186 1.00 0.00 Didn't type the following atom: ATOM 34684 QD ARG P 53 -6.270 -6.022 -0.190 1.00 0.00 Didn't type the following atom: ATOM 34685 QH1 ARG P 53 -8.767 -3.739 0.657 1.00 0.00 Didn't type the following atom: ATOM 34686 QH2 ARG P 53 -10.843 -5.829 -0.571 1.00 0.00 Didn't type the following atom: ATOM 34705 QG MET P 54 0.655 -6.748 0.917 1.00 0.00 Didn't type the following atom: ATOM 34706 QE MET P 54 -2.375 -7.479 -0.293 1.00 0.00 Didn't type the following atom: ATOM 34758 QB TRP P 56 -5.122 -8.166 6.797 0.00 0.00 Didn't type the following atom: ATOM 34845 QD2 ASN P 60 -5.662 -14.018 6.443 0.00 0.00 Didn't type the following atom: ATOM 34938 QB GLU P 65 -8.981 -8.333 20.129 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m16.pdb ############========== now at pdbs/nmr/1ahd-m16.pdb 122 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 35994 QG ARG P 5 4.623 6.759 6.579 0.00 0.00 Didn't type the following atom: ATOM 35995 QD ARG P 5 6.468 7.306 7.862 0.00 0.00 Didn't type the following atom: ATOM 35996 QH1 ARG P 5 5.727 4.604 9.726 0.00 0.00 Didn't type the following atom: ATOM 36015 QB GLN P 6 -0.985 11.151 4.944 0.00 0.00 Didn't type the following atom: ATOM 36055 QR TYR P 8 -3.874 7.185 7.463 0.00 0.00 Didn't type the following atom: ATOM 36140 QB GLN P 12 -7.379 8.313 10.760 0.00 0.00 Didn't type the following atom: ATOM 36142 QE2 GLN P 12 -6.066 10.182 8.616 0.00 0.00 Didn't type the following atom: ATOM 36157 QG2 THR P 13 -5.439 2.733 12.625 0.00 0.00 Didn't type the following atom: ATOM 36197 QG GLU P 15 -12.797 5.852 11.006 0.00 0.00 Didn't type the following atom: ATOM 36217 QB LEU P 16 -9.318 2.701 9.474 0.00 0.00 Didn't type the following atom: ATOM 36218 QD1 LEU P 16 -8.352 5.129 8.444 0.00 0.00 Didn't type the following atom: ATOM 36219 QD2 LEU P 16 -10.854 4.106 6.941 0.00 0.00 Didn't type the following atom: ATOM 36220 QQD LEU P 16 -9.603 4.618 7.692 0.00 0.00 Didn't type the following atom: ATOM 36237 QG GLU P 17 -7.920 -0.461 12.910 0.00 0.00 Didn't type the following atom: ATOM 36260 QB LYS P 18 -14.871 0.829 13.338 0.00 0.00 Didn't type the following atom: ATOM 36280 QB GLU P 19 -13.933 0.078 7.401 0.00 0.00 Didn't type the following atom: ATOM 36281 QG GLU P 19 -14.976 2.031 7.987 0.00 0.00 Didn't type the following atom: ATOM 36302 QB PHE P 20 -10.428 -3.146 9.291 0.00 0.00 Didn't type the following atom: ATOM 36303 QR PHE P 20 -9.005 -5.853 7.941 0.00 0.00 Didn't type the following atom: ATOM 36343 QR PHE P 22 -19.679 -4.462 11.592 0.00 0.00 Didn't type the following atom: ATOM 36385 QG ARG P 24 -11.730 -7.236 6.484 0.00 0.00 Didn't type the following atom: ATOM 36386 QD ARG P 24 -10.113 -8.899 6.382 0.00 0.00 Didn't type the following atom: ATOM 36411 QR TYR P 25 -10.938 -4.184 -1.560 0.00 0.00 Didn't type the following atom: ATOM 36431 QB LEU P 26 -15.253 0.309 0.794 0.00 0.00 Didn't type the following atom: ATOM 36432 QD1 LEU P 26 -14.301 -0.865 3.790 0.00 0.00 Didn't type the following atom: ATOM 36433 QD2 LEU P 26 -14.856 1.984 2.950 0.00 0.00 Didn't type the following atom: ATOM 36434 QQD LEU P 26 -14.578 0.560 3.369 0.00 0.00 Didn't type the following atom: ATOM 36475 QG ARG P 28 -16.039 3.777 -5.881 0.00 0.00 Didn't type the following atom: ATOM 36561 QB ARG P 31 -14.573 3.228 -0.846 0.00 0.00 Didn't type the following atom: ATOM 36562 QG ARG P 31 -12.768 4.018 0.632 0.00 0.00 Didn't type the following atom: ATOM 36565 QH2 ARG P 31 -13.021 -1.021 -1.102 0.00 0.00 Didn't type the following atom: ATOM 36585 QG1 ILE P 32 -15.158 7.499 -3.617 0.00 0.00 Didn't type the following atom: ATOM 36624 QG1 ILE P 34 -16.652 6.082 5.423 0.00 0.00 Didn't type the following atom: ATOM 36625 QG2 ILE P 34 -13.333 6.365 5.440 0.00 0.00 Didn't type the following atom: ATOM 36626 QD1 ILE P 34 -15.774 4.004 5.306 0.00 0.00 Didn't type the following atom: ATOM 36637 QB ALA P 35 -12.389 9.775 0.439 0.00 0.00 Didn't type the following atom: ATOM 36686 QB LEU P 38 -10.772 10.409 7.354 0.00 0.00 Didn't type the following atom: ATOM 36687 QD1 LEU P 38 -10.765 7.809 8.416 0.00 0.00 Didn't type the following atom: ATOM 36688 QD2 LEU P 38 -12.185 9.813 10.325 0.00 0.00 Didn't type the following atom: ATOM 36689 QQD LEU P 38 -11.476 8.812 9.371 0.00 0.00 Didn't type the following atom: ATOM 36721 QB LEU P 40 -8.014 10.548 3.460 0.00 0.00 Didn't type the following atom: ATOM 36722 QD1 LEU P 40 -7.024 9.269 5.741 0.00 0.00 Didn't type the following atom: ATOM 36723 QD2 LEU P 40 -6.894 12.350 6.108 0.00 0.00 Didn't type the following atom: ATOM 36724 QQD LEU P 40 -6.960 10.810 5.925 0.00 0.00 Didn't type the following atom: ATOM 36756 QG GLU P 42 -12.038 8.017 -2.145 0.00 0.00 Didn't type the following atom: ATOM 36783 QD ARG P 43 -2.088 6.722 -1.410 1.00 0.00 Didn't type the following atom: ATOM 36784 QH1 ARG P 43 -1.810 8.897 0.776 1.00 0.00 Didn't type the following atom: ATOM 36803 QB GLN P 44 -5.976 8.358 2.864 1.00 0.00 Didn't type the following atom: ATOM 36804 QG GLN P 44 -3.944 9.469 2.744 1.00 0.00 Didn't type the following atom: ATOM 36825 QG1 ILE P 45 -10.395 7.563 2.248 1.00 0.00 Didn't type the following atom: ATOM 36826 QG2 ILE P 45 -11.151 4.435 2.876 1.00 0.00 Didn't type the following atom: ATOM 36827 QD1 ILE P 45 -9.835 7.318 4.478 1.00 0.00 Didn't type the following atom: ATOM 36850 QB LYS P 46 -7.911 3.696 -2.056 1.00 0.00 Didn't type the following atom: ATOM 36851 QG LYS P 46 -6.515 1.771 -2.715 1.00 0.00 Didn't type the following atom: ATOM 36853 QE LYS P 46 -6.146 2.058 -5.804 1.00 0.00 Didn't type the following atom: ATOM 36874 QG1 ILE P 47 -2.896 4.245 -0.912 1.00 0.00 Didn't type the following atom: ATOM 36875 QG2 ILE P 47 -1.920 3.324 2.148 1.00 0.00 Didn't type the following atom: ATOM 36876 QD1 ILE P 47 -1.434 2.518 -1.042 1.00 0.00 Didn't type the following atom: ATOM 36901 QB TRP P 48 -6.315 3.181 5.039 1.00 0.00 Didn't type the following atom: ATOM 36922 QB PHE P 49 -8.806 -1.347 2.126 1.00 0.00 Didn't type the following atom: ATOM 36923 QR PHE P 49 -10.920 0.065 4.304 1.00 0.00 Didn't type the following atom: ATOM 36941 QB GLN P 50 -4.677 -1.258 -0.415 1.00 0.00 Didn't type the following atom: ATOM 36943 QE2 GLN P 50 -5.993 -3.414 -2.959 1.00 0.00 Didn't type the following atom: ATOM 36958 QB ASN P 51 -1.653 -0.358 3.355 1.00 0.00 Didn't type the following atom: ATOM 36959 QD2 ASN P 51 0.795 0.102 5.027 1.00 0.00 Didn't type the following atom: ATOM 36984 QB ARG P 52 -5.096 -2.239 6.597 1.00 0.00 Didn't type the following atom: ATOM 37013 QB ARG P 53 -5.916 -6.073 2.647 1.00 0.00 Didn't type the following atom: ATOM 37017 QH2 ARG P 53 -5.722 -7.863 -2.045 1.00 0.00 Didn't type the following atom: ATOM 37037 QE MET P 54 -2.435 -7.659 -0.511 1.00 0.00 Didn't type the following atom: ATOM 37063 QE LYS P 55 1.695 -3.213 5.151 0.00 0.00 Didn't type the following atom: ATOM 37089 QB TRP P 56 -5.002 -8.384 7.549 0.00 0.00 Didn't type the following atom: ATOM 37200 QG LYS P 61 1.692 -10.916 15.164 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m2.pdb ############========== now at pdbs/nmr/1ahd-m2.pdb 123 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 3270 QH2 ARG P 1 2.006 11.454 -2.216 0.00 0.00 Didn't type the following atom: ATOM 3323 QG ARG P 3 6.318 12.435 5.783 0.00 0.00 Didn't type the following atom: ATOM 3360 QG ARG P 5 6.214 7.980 10.598 0.00 0.00 Didn't type the following atom: ATOM 3361 QD ARG P 5 6.394 6.451 8.861 0.00 0.00 Didn't type the following atom: ATOM 3362 QH1 ARG P 5 7.293 6.384 5.945 0.00 0.00 Didn't type the following atom: ATOM 3381 QB GLN P 6 -0.574 7.168 9.921 0.00 0.00 Didn't type the following atom: ATOM 3382 QG GLN P 6 -2.738 7.021 10.683 0.00 0.00 Didn't type the following atom: ATOM 3420 QB TYR P 8 -5.794 4.609 12.833 0.00 0.00 Didn't type the following atom: ATOM 3421 QR TYR P 8 -4.582 5.053 9.794 0.00 0.00 Didn't type the following atom: ATOM 3506 QB GLN P 12 -9.340 6.275 11.817 0.00 0.00 Didn't type the following atom: ATOM 3507 QG GLN P 12 -10.639 8.388 11.583 0.00 0.00 Didn't type the following atom: ATOM 3523 QG2 THR P 13 -8.474 0.134 13.641 0.00 0.00 Didn't type the following atom: ATOM 3563 QG GLU P 15 -14.758 4.380 10.109 0.00 0.00 Didn't type the following atom: ATOM 3583 QB LEU P 16 -10.927 1.327 9.222 0.00 0.00 Didn't type the following atom: ATOM 3584 QD1 LEU P 16 -9.488 3.687 8.791 0.00 0.00 Didn't type the following atom: ATOM 3585 QD2 LEU P 16 -11.600 3.219 6.595 0.00 0.00 Didn't type the following atom: ATOM 3586 QQD LEU P 16 -10.544 3.453 7.692 0.00 0.00 Didn't type the following atom: ATOM 3603 QG GLU P 17 -10.608 -2.581 11.752 0.00 0.00 Didn't type the following atom: ATOM 3629 QE LYS P 18 -19.392 1.084 9.706 0.00 0.00 Didn't type the following atom: ATOM 3646 QB GLU P 19 -15.693 -0.785 5.217 0.00 0.00 Didn't type the following atom: ATOM 3647 QG GLU P 19 -17.001 0.976 5.994 0.00 0.00 Didn't type the following atom: ATOM 3668 QB PHE P 20 -12.372 -3.906 7.623 0.00 0.00 Didn't type the following atom: ATOM 3669 QR PHE P 20 -10.017 -5.878 6.504 0.00 0.00 Didn't type the following atom: ATOM 3708 QB PHE P 22 -19.574 -4.055 6.968 0.00 0.00 Didn't type the following atom: ATOM 3709 QR PHE P 22 -22.844 -4.710 6.983 0.00 0.00 Didn't type the following atom: ATOM 3751 QG ARG P 24 -11.805 -7.106 1.482 0.00 0.00 Didn't type the following atom: ATOM 3752 QD ARG P 24 -12.059 -8.093 3.564 0.00 0.00 Didn't type the following atom: ATOM 3777 QR TYR P 25 -9.671 -3.009 -1.587 0.00 0.00 Didn't type the following atom: ATOM 3797 QB LEU P 26 -15.241 1.574 -0.510 0.00 0.00 Didn't type the following atom: ATOM 3798 QD1 LEU P 26 -15.236 0.418 2.864 0.00 0.00 Didn't type the following atom: ATOM 3799 QD2 LEU P 26 -13.129 2.208 1.511 0.00 0.00 Didn't type the following atom: ATOM 3800 QQD LEU P 26 -14.183 1.313 2.188 0.00 0.00 Didn't type the following atom: ATOM 3899 QG ARG P 30 -18.154 2.722 1.856 0.00 0.00 Didn't type the following atom: ATOM 3928 QG ARG P 31 -12.106 5.669 -2.402 0.00 0.00 Didn't type the following atom: ATOM 3929 QD ARG P 31 -10.986 4.370 -0.871 0.00 0.00 Didn't type the following atom: ATOM 3931 QH2 ARG P 31 -11.797 0.299 -2.816 0.00 0.00 Didn't type the following atom: ATOM 3952 QG2 ILE P 32 -16.118 11.510 -2.070 0.00 0.00 Didn't type the following atom: ATOM 3953 QD1 ILE P 32 -14.388 7.871 -4.310 0.00 0.00 Didn't type the following atom: ATOM 3990 QG1 ILE P 34 -16.133 4.691 3.460 0.00 0.00 Didn't type the following atom: ATOM 3991 QG2 ILE P 34 -13.205 5.690 4.848 0.00 0.00 Didn't type the following atom: ATOM 3992 QD1 ILE P 34 -15.893 4.248 5.697 0.00 0.00 Didn't type the following atom: ATOM 4003 QB ALA P 35 -11.734 9.813 1.396 0.00 0.00 Didn't type the following atom: ATOM 4052 QB LEU P 38 -11.528 9.244 7.960 0.00 0.00 Didn't type the following atom: ATOM 4053 QD1 LEU P 38 -12.069 6.455 8.345 0.00 0.00 Didn't type the following atom: ATOM 4054 QD2 LEU P 38 -13.788 8.198 10.258 0.00 0.00 Didn't type the following atom: ATOM 4055 QQD LEU P 38 -12.928 7.326 9.302 0.00 0.00 Didn't type the following atom: ATOM 4087 QB LEU P 40 -8.097 9.807 5.341 0.00 0.00 Didn't type the following atom: ATOM 4088 QD1 LEU P 40 -7.789 8.413 7.771 0.00 0.00 Didn't type the following atom: ATOM 4089 QD2 LEU P 40 -6.912 11.384 8.067 0.00 0.00 Didn't type the following atom: ATOM 4090 QQD LEU P 40 -7.350 9.899 7.919 0.00 0.00 Didn't type the following atom: ATOM 4122 QG GLU P 42 -11.084 9.268 -2.038 0.00 0.00 Didn't type the following atom: ATOM 4149 QD ARG P 43 -1.142 8.813 -0.294 1.00 0.00 Didn't type the following atom: ATOM 4169 QB GLN P 44 -4.852 8.510 3.709 1.00 0.00 Didn't type the following atom: ATOM 4170 QG GLN P 44 -3.615 6.892 5.043 1.00 0.00 Didn't type the following atom: ATOM 4171 QE2 GLN P 44 -3.274 8.055 7.789 1.00 0.00 Didn't type the following atom: ATOM 4191 QG1 ILE P 45 -9.914 7.378 3.155 1.00 0.00 Didn't type the following atom: ATOM 4192 QG2 ILE P 45 -10.719 4.276 2.476 1.00 0.00 Didn't type the following atom: ATOM 4193 QD1 ILE P 45 -9.870 6.400 5.241 1.00 0.00 Didn't type the following atom: ATOM 4216 QB LYS P 46 -6.527 3.887 -1.633 1.00 0.00 Didn't type the following atom: ATOM 4219 QE LYS P 46 -7.023 3.470 -4.643 1.00 0.00 Didn't type the following atom: ATOM 4240 QG1 ILE P 47 -1.962 4.621 0.583 1.00 0.00 Didn't type the following atom: ATOM 4241 QG2 ILE P 47 -0.860 2.577 2.783 1.00 0.00 Didn't type the following atom: ATOM 4242 QD1 ILE P 47 -1.635 2.767 -0.761 1.00 0.00 Didn't type the following atom: ATOM 4267 QB TRP P 48 -6.644 2.555 5.500 1.00 0.00 Didn't type the following atom: ATOM 4288 QB PHE P 49 -8.757 -0.865 1.474 1.00 0.00 Didn't type the following atom: ATOM 4289 QR PHE P 49 -11.174 -0.145 3.695 1.00 0.00 Didn't type the following atom: ATOM 4307 QB GLN P 50 -4.028 -0.916 0.122 1.00 0.00 Didn't type the following atom: ATOM 4308 QG GLN P 50 -2.430 -2.701 -0.449 1.00 0.00 Didn't type the following atom: ATOM 4325 QD2 ASN P 51 -1.200 0.581 5.431 1.00 0.00 Didn't type the following atom: ATOM 4350 QB ARG P 52 -6.846 -3.786 6.267 1.00 0.00 Didn't type the following atom: ATOM 4352 QD ARG P 52 -4.948 -2.165 8.148 1.00 0.00 Didn't type the following atom: ATOM 4353 QH1 ARG P 52 -2.736 -1.449 10.048 1.00 0.00 Didn't type the following atom: ATOM 4379 QB ARG P 53 -6.689 -6.122 1.824 1.00 0.00 Didn't type the following atom: ATOM 4380 QG ARG P 53 -7.961 -8.215 2.142 1.00 0.00 Didn't type the following atom: ATOM 4383 QH2 ARG P 53 -5.587 -8.335 -2.506 1.00 0.00 Didn't type the following atom: ATOM 4402 QG MET P 54 -1.845 -5.940 1.038 1.00 0.00 Didn't type the following atom: ATOM 4403 QE MET P 54 -2.838 -6.584 -1.632 1.00 0.00 Didn't type the following atom: ATOM 4429 QE LYS P 55 2.450 -5.595 7.910 0.00 0.00 Didn't type the following atom: ATOM 4455 QB TRP P 56 -6.240 -8.735 6.782 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m3.pdb ############========== now at pdbs/nmr/1ahd-m3.pdb 124 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 5692 QD ARG P 5 6.218 8.177 8.976 0.00 0.00 Didn't type the following atom: ATOM 5713 QG GLN P 6 -1.208 9.624 9.176 0.00 0.00 Didn't type the following atom: ATOM 5714 QE2 GLN P 6 -2.876 8.463 7.153 0.00 0.00 Didn't type the following atom: ATOM 5752 QR TYR P 8 -4.579 6.830 10.306 0.00 0.00 Didn't type the following atom: ATOM 5837 QB GLN P 12 -9.522 7.814 11.784 0.00 0.00 Didn't type the following atom: ATOM 5854 QG2 THR P 13 -7.272 2.895 12.081 0.00 0.00 Didn't type the following atom: ATOM 5893 QB GLU P 15 -14.819 4.685 10.304 0.00 0.00 Didn't type the following atom: ATOM 5894 QG GLU P 15 -14.951 4.144 8.042 0.00 0.00 Didn't type the following atom: ATOM 5914 QB LEU P 16 -10.590 1.727 8.416 0.00 0.00 Didn't type the following atom: ATOM 5915 QD1 LEU P 16 -9.673 4.323 7.872 0.00 0.00 Didn't type the following atom: ATOM 5916 QD2 LEU P 16 -12.176 3.566 6.223 0.00 0.00 Didn't type the following atom: ATOM 5917 QQD LEU P 16 -10.925 3.944 7.047 0.00 0.00 Didn't type the following atom: ATOM 5934 QG GLU P 17 -9.886 -0.950 12.186 0.00 0.00 Didn't type the following atom: ATOM 5977 QB GLU P 19 -14.397 -0.862 5.742 0.00 0.00 Didn't type the following atom: ATOM 5978 QG GLU P 19 -15.909 0.852 5.570 0.00 0.00 Didn't type the following atom: ATOM 5999 QB PHE P 20 -11.383 -3.823 7.770 0.00 0.00 Didn't type the following atom: ATOM 6000 QR PHE P 20 -9.267 -6.172 6.833 0.00 0.00 Didn't type the following atom: ATOM 6040 QR PHE P 22 -21.339 -5.226 5.507 0.00 0.00 Didn't type the following atom: ATOM 6081 QB ARG P 24 -11.692 -7.095 0.495 0.00 0.00 Didn't type the following atom: ATOM 6082 QG ARG P 24 -12.136 -7.557 2.910 0.00 0.00 Didn't type the following atom: ATOM 6083 QD ARG P 24 -10.126 -8.687 2.736 0.00 0.00 Didn't type the following atom: ATOM 6108 QR TYR P 25 -13.215 -7.865 -4.122 0.00 0.00 Didn't type the following atom: ATOM 6128 QB LEU P 26 -15.089 0.488 -1.046 0.00 0.00 Didn't type the following atom: ATOM 6129 QD1 LEU P 26 -13.652 -0.991 1.466 0.00 0.00 Didn't type the following atom: ATOM 6130 QD2 LEU P 26 -14.891 1.778 1.455 0.00 0.00 Didn't type the following atom: ATOM 6131 QQD LEU P 26 -14.272 0.393 1.461 0.00 0.00 Didn't type the following atom: ATOM 6201 QG ARG P 29 -20.448 6.685 -6.019 0.00 0.00 Didn't type the following atom: ATOM 6230 QG ARG P 30 -18.252 2.682 2.143 0.00 0.00 Didn't type the following atom: ATOM 6258 QB ARG P 31 -14.466 3.174 -2.097 0.00 0.00 Didn't type the following atom: ATOM 6259 QG ARG P 31 -12.355 3.898 -1.055 0.00 0.00 Didn't type the following atom: ATOM 6283 QG2 ILE P 32 -16.561 10.449 -2.796 0.00 0.00 Didn't type the following atom: ATOM 6284 QD1 ILE P 32 -16.414 8.814 -5.893 0.00 0.00 Didn't type the following atom: ATOM 6301 QG GLU P 33 -19.874 7.294 -0.670 0.00 0.00 Didn't type the following atom: ATOM 6321 QG1 ILE P 34 -16.144 4.616 2.932 0.00 0.00 Didn't type the following atom: ATOM 6322 QG2 ILE P 34 -13.168 5.633 4.247 0.00 0.00 Didn't type the following atom: ATOM 6323 QD1 ILE P 34 -15.754 4.025 5.101 0.00 0.00 Didn't type the following atom: ATOM 6334 QB ALA P 35 -11.743 9.558 0.786 0.00 0.00 Didn't type the following atom: ATOM 6383 QB LEU P 38 -11.561 9.841 7.816 0.00 0.00 Didn't type the following atom: ATOM 6384 QD1 LEU P 38 -11.824 7.094 8.297 0.00 0.00 Didn't type the following atom: ATOM 6385 QD2 LEU P 38 -14.071 8.698 9.753 0.00 0.00 Didn't type the following atom: ATOM 6386 QQD LEU P 38 -12.948 7.896 9.026 0.00 0.00 Didn't type the following atom: ATOM 6418 QB LEU P 40 -8.243 9.555 5.141 0.00 0.00 Didn't type the following atom: ATOM 6419 QD1 LEU P 40 -8.236 8.377 7.695 0.00 0.00 Didn't type the following atom: ATOM 6420 QD2 LEU P 40 -6.665 11.044 7.665 0.00 0.00 Didn't type the following atom: ATOM 6421 QQD LEU P 40 -7.450 9.711 7.681 0.00 0.00 Didn't type the following atom: ATOM 6479 QG ARG P 43 -2.539 8.309 -0.208 1.00 0.00 Didn't type the following atom: ATOM 6500 QB GLN P 44 -5.242 8.163 3.928 1.00 0.00 Didn't type the following atom: ATOM 6501 QG GLN P 44 -2.847 8.590 3.464 1.00 0.00 Didn't type the following atom: ATOM 6522 QG1 ILE P 45 -10.127 7.300 2.501 1.00 0.00 Didn't type the following atom: ATOM 6523 QG2 ILE P 45 -10.704 4.157 1.974 1.00 0.00 Didn't type the following atom: ATOM 6524 QD1 ILE P 45 -9.947 6.496 4.659 1.00 0.00 Didn't type the following atom: ATOM 6548 QG LYS P 46 -7.860 3.639 -2.732 1.00 0.00 Didn't type the following atom: ATOM 6571 QG1 ILE P 47 -1.971 4.676 0.105 1.00 0.00 Didn't type the following atom: ATOM 6572 QG2 ILE P 47 -0.904 2.875 2.602 1.00 0.00 Didn't type the following atom: ATOM 6573 QD1 ILE P 47 -1.407 2.751 -1.004 1.00 0.00 Didn't type the following atom: ATOM 6598 QB TRP P 48 -6.296 3.004 5.282 1.00 0.00 Didn't type the following atom: ATOM 6620 QR PHE P 49 -10.832 -0.215 3.587 1.00 0.00 Didn't type the following atom: ATOM 6638 QB GLN P 50 -3.342 -0.786 0.247 1.00 0.00 Didn't type the following atom: ATOM 6681 QB ARG P 52 -6.462 -4.251 6.314 1.00 0.00 Didn't type the following atom: ATOM 6682 QG ARG P 52 -5.772 -2.198 7.159 1.00 0.00 Didn't type the following atom: ATOM 6711 QG ARG P 53 -8.041 -5.839 2.705 1.00 0.00 Didn't type the following atom: ATOM 6712 QD ARG P 53 -8.342 -4.175 1.157 1.00 0.00 Didn't type the following atom: ATOM 6714 QH2 ARG P 53 -9.532 -5.828 -2.817 1.00 0.00 Didn't type the following atom: ATOM 6734 QE MET P 54 -2.649 -7.825 -1.081 1.00 0.00 Didn't type the following atom: ATOM 6786 QB TRP P 56 -5.680 -8.960 6.411 0.00 0.00 Didn't type the following atom: ATOM 6811 QD LYS P 57 -2.345 -11.515 0.838 0.00 0.00 Didn't type the following atom: ATOM 6984 QD PRO P 66 -11.055 -23.160 12.748 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m4.pdb ############========== now at pdbs/nmr/1ahd-m4.pdb 125 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 7984 QB ARG P 3 6.952 8.869 -0.084 0.00 0.00 Didn't type the following atom: ATOM 8023 QD ARG P 5 6.410 6.532 7.370 0.00 0.00 Didn't type the following atom: ATOM 8024 QH1 ARG P 5 6.511 4.273 9.391 0.00 0.00 Didn't type the following atom: ATOM 8044 QG GLN P 6 -1.144 10.590 8.800 0.00 0.00 Didn't type the following atom: ATOM 8083 QR TYR P 8 -2.847 8.072 8.800 0.00 0.00 Didn't type the following atom: ATOM 8123 QB ARG P 10 -6.883 6.050 18.845 0.00 0.00 Didn't type the following atom: ATOM 8169 QG GLN P 12 -7.661 8.257 11.850 0.00 0.00 Didn't type the following atom: ATOM 8185 QG2 THR P 13 -6.195 2.710 12.497 0.00 0.00 Didn't type the following atom: ATOM 8225 QG GLU P 15 -13.652 5.645 11.670 0.00 0.00 Didn't type the following atom: ATOM 8245 QB LEU P 16 -9.873 3.101 10.031 0.00 0.00 Didn't type the following atom: ATOM 8246 QD1 LEU P 16 -8.686 4.600 7.962 0.00 0.00 Didn't type the following atom: ATOM 8247 QD2 LEU P 16 -10.323 2.214 6.880 0.00 0.00 Didn't type the following atom: ATOM 8248 QQD LEU P 16 -9.505 3.407 7.421 0.00 0.00 Didn't type the following atom: ATOM 8265 QG GLU P 17 -8.685 -0.096 12.924 0.00 0.00 Didn't type the following atom: ATOM 8309 QG GLU P 19 -14.550 0.424 5.687 0.00 0.00 Didn't type the following atom: ATOM 8330 QB PHE P 20 -10.797 -2.966 8.394 0.00 0.00 Didn't type the following atom: ATOM 8331 QR PHE P 20 -9.506 -5.666 6.894 0.00 0.00 Didn't type the following atom: ATOM 8349 QB HIS P 21 -14.861 -4.734 11.959 0.00 0.00 Didn't type the following atom: ATOM 8371 QR PHE P 22 -21.261 -4.096 7.458 0.00 0.00 Didn't type the following atom: ATOM 8387 QD2 ASN P 23 -14.460 -2.356 4.496 0.00 0.00 Didn't type the following atom: ATOM 8412 QB ARG P 24 -12.616 -7.642 1.798 0.00 0.00 Didn't type the following atom: ATOM 8414 QD ARG P 24 -11.500 -9.876 3.666 0.00 0.00 Didn't type the following atom: ATOM 8439 QR TYR P 25 -12.699 -7.935 -2.070 0.00 0.00 Didn't type the following atom: ATOM 8459 QB LEU P 26 -14.319 0.733 -0.418 0.00 0.00 Didn't type the following atom: ATOM 8460 QD1 LEU P 26 -12.900 -0.598 2.141 0.00 0.00 Didn't type the following atom: ATOM 8461 QD2 LEU P 26 -14.077 2.168 2.170 0.00 0.00 Didn't type the following atom: ATOM 8462 QQD LEU P 26 -13.489 0.785 2.156 0.00 0.00 Didn't type the following atom: ATOM 8504 QD ARG P 28 -14.418 4.202 -7.130 0.00 0.00 Didn't type the following atom: ATOM 8532 QG ARG P 29 -17.021 7.872 -5.466 0.00 0.00 Didn't type the following atom: ATOM 8561 QG ARG P 30 -17.081 2.279 1.874 0.00 0.00 Didn't type the following atom: ATOM 8589 QB ARG P 31 -12.144 4.934 -1.106 0.00 0.00 Didn't type the following atom: ATOM 8590 QG ARG P 31 -13.290 2.739 -1.046 0.00 0.00 Didn't type the following atom: ATOM 8591 QD ARG P 31 -11.230 1.794 -0.773 0.00 0.00 Didn't type the following atom: ATOM 8592 QH1 ARG P 31 -12.025 2.509 -4.156 0.00 0.00 Didn't type the following atom: ATOM 8613 QG1 ILE P 32 -12.964 8.982 -3.002 0.00 0.00 Didn't type the following atom: ATOM 8652 QG1 ILE P 34 -15.653 4.736 3.573 0.00 0.00 Didn't type the following atom: ATOM 8653 QG2 ILE P 34 -12.921 5.797 5.355 0.00 0.00 Didn't type the following atom: ATOM 8654 QD1 ILE P 34 -15.551 4.131 5.759 0.00 0.00 Didn't type the following atom: ATOM 8665 QB ALA P 35 -11.427 10.006 1.604 0.00 0.00 Didn't type the following atom: ATOM 8714 QB LEU P 38 -10.883 9.710 8.022 0.00 0.00 Didn't type the following atom: ATOM 8715 QD1 LEU P 38 -10.948 6.902 8.552 0.00 0.00 Didn't type the following atom: ATOM 8716 QD2 LEU P 38 -13.186 8.301 10.114 0.00 0.00 Didn't type the following atom: ATOM 8717 QQD LEU P 38 -12.068 7.601 9.333 0.00 0.00 Didn't type the following atom: ATOM 8749 QB LEU P 40 -7.905 10.424 4.844 0.00 0.00 Didn't type the following atom: ATOM 8750 QD1 LEU P 40 -7.484 8.757 7.035 0.00 0.00 Didn't type the following atom: ATOM 8751 QD2 LEU P 40 -6.078 11.534 7.359 0.00 0.00 Didn't type the following atom: ATOM 8752 QQD LEU P 40 -6.781 10.146 7.197 0.00 0.00 Didn't type the following atom: ATOM 8783 QB GLU P 42 -10.595 8.204 -2.103 0.00 0.00 Didn't type the following atom: ATOM 8831 QB GLN P 44 -5.933 8.080 3.832 1.00 0.00 Didn't type the following atom: ATOM 8832 QG GLN P 44 -3.927 9.122 4.302 1.00 0.00 Didn't type the following atom: ATOM 8853 QG1 ILE P 45 -10.220 7.288 2.833 1.00 0.00 Didn't type the following atom: ATOM 8854 QG2 ILE P 45 -10.861 4.092 2.881 1.00 0.00 Didn't type the following atom: ATOM 8855 QD1 ILE P 45 -9.561 6.740 4.980 1.00 0.00 Didn't type the following atom: ATOM 8879 QG LYS P 46 -7.222 2.353 -3.397 1.00 0.00 Didn't type the following atom: ATOM 8880 QD LYS P 46 -4.782 2.467 -2.985 1.00 0.00 Didn't type the following atom: ATOM 8881 QE LYS P 46 -5.576 1.201 -4.965 1.00 0.00 Didn't type the following atom: ATOM 8902 QG1 ILE P 47 -2.133 4.794 -0.076 1.00 0.00 Didn't type the following atom: ATOM 8903 QG2 ILE P 47 -1.024 2.421 1.750 1.00 0.00 Didn't type the following atom: ATOM 8904 QD1 ILE P 47 -2.321 3.111 -1.647 1.00 0.00 Didn't type the following atom: ATOM 8929 QB TRP P 48 -6.399 2.835 4.900 1.00 0.00 Didn't type the following atom: ATOM 8950 QB PHE P 49 -8.855 -1.305 1.801 1.00 0.00 Didn't type the following atom: ATOM 8951 QR PHE P 49 -10.850 -0.218 4.232 1.00 0.00 Didn't type the following atom: ATOM 8969 QB GLN P 50 -4.549 -0.793 -0.654 1.00 0.00 Didn't type the following atom: ATOM 8970 QG GLN P 50 -2.824 -2.442 -1.363 1.00 0.00 Didn't type the following atom: ATOM 8971 QE2 GLN P 50 -1.026 0.125 -1.451 1.00 0.00 Didn't type the following atom: ATOM 8987 QD2 ASN P 51 0.557 0.272 2.973 1.00 0.00 Didn't type the following atom: ATOM 9012 QB ARG P 52 -5.672 -2.986 6.213 1.00 0.00 Didn't type the following atom: ATOM 9042 QG ARG P 53 -8.419 -5.691 3.030 1.00 0.00 Didn't type the following atom: ATOM 9043 QD ARG P 53 -9.760 -6.557 1.406 1.00 0.00 Didn't type the following atom: ATOM 9044 QH1 ARG P 53 -10.507 -3.462 0.236 1.00 0.00 Didn't type the following atom: ATOM 9065 QE MET P 54 -3.128 -6.533 -0.968 1.00 0.00 Didn't type the following atom: ATOM 9089 QG LYS P 55 -0.285 -8.284 9.231 0.00 0.00 Didn't type the following atom: ATOM 9117 QB TRP P 56 -6.543 -8.883 6.739 0.00 0.00 Didn't type the following atom: ATOM 9297 QB GLU P 65 -4.461 -17.997 10.726 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m5.pdb ############========== now at pdbs/nmr/1ahd-m5.pdb 126 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 Didn't type the following atom: ATOM 10354 QD ARG P 5 8.351 8.041 7.043 0.00 0.00 Didn't type the following atom: ATOM 10374 QB GLN P 6 1.168 11.100 6.353 0.00 0.00 Didn't type the following atom: ATOM 10413 QB TYR P 8 -1.665 7.268 11.861 0.00 0.00 Didn't type the following atom: ATOM 10414 QR TYR P 8 -2.626 8.242 8.928 0.00 0.00 Didn't type the following atom: ATOM 10499 QB GLN P 12 -6.066 7.473 11.886 0.00 0.00 Didn't type the following atom: ATOM 10516 QG2 THR P 13 -3.145 1.863 11.942 0.00 0.00 Didn't type the following atom: ATOM 10537 QD1 LEU P 14 -7.153 2.414 19.539 0.00 0.00 Didn't type the following atom: ATOM 10538 QD2 LEU P 14 -7.767 -0.215 18.017 0.00 0.00 Didn't type the following atom: ATOM 10539 QQD LEU P 14 -7.460 1.099 18.778 0.00 0.00 Didn't type the following atom: ATOM 10556 QG GLU P 15 -11.307 4.011 12.855 0.00 0.00 Didn't type the following atom: ATOM 10576 QB LEU P 16 -8.095 1.707 9.924 0.00 0.00 Didn't type the following atom: ATOM 10577 QD1 LEU P 16 -7.658 4.286 8.961 0.00 0.00 Didn't type the following atom: ATOM 10578 QD2 LEU P 16 -10.393 3.176 8.126 0.00 0.00 Didn't type the following atom: ATOM 10579 QQD LEU P 16 -9.026 3.731 8.543 0.00 0.00 Didn't type the following atom: ATOM 10622 QE LYS P 18 -11.207 -2.116 18.045 0.00 0.00 Didn't type the following atom: ATOM 10639 QB GLU P 19 -12.856 -0.894 8.475 0.00 0.00 Didn't type the following atom: ATOM 10640 QG GLU P 19 -13.636 0.535 10.087 0.00 0.00 Didn't type the following atom: ATOM 10661 QB PHE P 20 -8.627 -3.546 7.966 0.00 0.00 Didn't type the following atom: ATOM 10662 QR PHE P 20 -7.341 -6.468 6.968 0.00 0.00 Didn't type the following atom: ATOM 10701 QB PHE P 22 -15.201 -5.168 9.823 0.00 0.00 Didn't type the following atom: ATOM 10702 QR PHE P 22 -18.372 -6.003 10.128 0.00 0.00 Didn't type the following atom: ATOM 10718 QD2 ASN P 23 -14.224 -2.807 6.085 0.00 0.00 Didn't type the following atom: ATOM 10743 QB ARG P 24 -11.564 -7.144 1.405 0.00 0.00 Didn't type the following atom: ATOM 10744 QG ARG P 24 -10.152 -7.133 3.457 0.00 0.00 Didn't type the following atom: ATOM 10790 QB LEU P 26 -15.183 0.820 0.640 0.00 0.00 Didn't type the following atom: ATOM 10791 QD1 LEU P 26 -13.047 -0.619 2.722 0.00 0.00 Didn't type the following atom: ATOM 10792 QD2 LEU P 26 -13.995 2.271 2.718 0.00 0.00 Didn't type the following atom: ATOM 10793 QQD LEU P 26 -13.521 0.826 2.720 0.00 0.00 Didn't type the following atom: ATOM 10920 QB ARG P 31 -15.144 5.526 -0.947 0.00 0.00 Didn't type the following atom: ATOM 10921 QG ARG P 31 -15.135 3.245 -1.278 0.00 0.00 Didn't type the following atom: ATOM 10923 QH1 ARG P 31 -10.383 1.974 -0.490 0.00 0.00 Didn't type the following atom: ATOM 10983 QG1 ILE P 34 -14.509 4.239 5.459 0.00 0.00 Didn't type the following atom: ATOM 10984 QG2 ILE P 34 -11.561 5.530 6.449 0.00 0.00 Didn't type the following atom: ATOM 10985 QD1 ILE P 34 -13.934 3.612 7.569 0.00 0.00 Didn't type the following atom: ATOM 10996 QB ALA P 35 -11.862 9.966 2.775 0.00 0.00 Didn't type the following atom: ATOM 11045 QB LEU P 38 -9.430 9.179 9.692 0.00 0.00 Didn't type the following atom: ATOM 11046 QD1 LEU P 38 -9.859 6.396 10.035 0.00 0.00 Didn't type the following atom: ATOM 11047 QD2 LEU P 38 -11.210 7.988 12.306 0.00 0.00 Didn't type the following atom: ATOM 11048 QQD LEU P 38 -10.534 7.192 11.171 0.00 0.00 Didn't type the following atom: ATOM 11080 QB LEU P 40 -7.672 9.455 5.801 0.00 0.00 Didn't type the following atom: ATOM 11081 QD1 LEU P 40 -6.984 7.972 8.075 0.00 0.00 Didn't type the following atom: ATOM 11082 QD2 LEU P 40 -5.189 10.510 7.710 0.00 0.00 Didn't type the following atom: ATOM 11083 QQD LEU P 40 -6.086 9.241 7.893 0.00 0.00 Didn't type the following atom: ATOM 11143 QH1 ARG P 43 -1.120 9.217 1.000 1.00 0.00 Didn't type the following atom: ATOM 11162 QB GLN P 44 -5.040 7.872 3.667 1.00 0.00 Didn't type the following atom: ATOM 11163 QG GLN P 44 -3.105 8.937 2.566 1.00 0.00 Didn't type the following atom: ATOM 11164 QE2 GLN P 44 -2.073 10.657 4.823 1.00 0.00 Didn't type the following atom: ATOM 11184 QG1 ILE P 45 -9.789 7.196 3.504 1.00 0.00 Didn't type the following atom: ATOM 11185 QG2 ILE P 45 -10.586 4.098 3.062 1.00 0.00 Didn't type the following atom: ATOM 11186 QD1 ILE P 45 -8.612 6.322 5.302 1.00 0.00 Didn't type the following atom: ATOM 11209 QB LYS P 46 -6.305 3.765 -2.143 1.00 0.00 Didn't type the following atom: ATOM 11233 QG1 ILE P 47 -2.452 4.407 -0.767 1.00 0.00 Didn't type the following atom: ATOM 11234 QG2 ILE P 47 -1.139 2.422 1.278 1.00 0.00 Didn't type the following atom: ATOM 11235 QD1 ILE P 47 -2.606 2.603 -2.180 1.00 0.00 Didn't type the following atom: ATOM 11260 QB TRP P 48 -6.266 3.022 4.610 1.00 0.00 Didn't type the following atom: ATOM 11282 QR PHE P 49 -10.668 -0.216 5.007 1.00 0.00 Didn't type the following atom: ATOM 11301 QG GLN P 50 -3.796 -2.726 -1.946 1.00 0.00 Didn't type the following atom: ATOM 11318 QD2 ASN P 51 0.405 -0.009 0.522 1.00 0.00 Didn't type the following atom: ATOM 11343 QB ARG P 52 -5.181 -3.557 6.018 1.00 0.00 Didn't type the following atom: ATOM 11344 QG ARG P 52 -4.727 -3.900 8.235 1.00 0.00 Didn't type the following atom: ATOM 11347 QH2 ARG P 52 -2.671 1.239 6.616 1.00 0.00 Didn't type the following atom: ATOM 11373 QG ARG P 53 -6.849 -6.889 2.852 1.00 0.00 Didn't type the following atom: ATOM 11375 QH1 ARG P 53 -9.114 -7.537 -1.550 1.00 0.00 Didn't type the following atom: ATOM 11395 QG MET P 54 -1.256 -6.199 0.364 1.00 0.00 Didn't type the following atom: ATOM 11396 QE MET P 54 -3.424 -7.743 -1.245 1.00 0.00 Didn't type the following atom: ATOM 11420 QG LYS P 55 -0.101 -5.975 9.234 0.00 0.00 Didn't type the following atom: ATOM 11448 QB TRP P 56 -3.641 -9.103 6.781 0.00 0.00 Didn't type the following atom: ATOM 11518 QB GLU P 59 1.933 -9.334 10.744 0.00 0.00 Didn't type the following atom: ATOM 11577 QG2 THR P 62 -4.700 -7.264 11.368 0.00 0.00 Didn't type the following atom: ATOM 11603 QE LYS P 63 3.777 -7.050 14.879 0.00 0.00 Didn't type the following atom: ATOM 11644 QB PRO P 66 -9.459 -2.693 19.935 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m6.pdb ############========== now at pdbs/nmr/1ahd-m6.pdb 127 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 12593 QH1 ARG P 1 4.218 9.689 14.414 0.00 0.00 Didn't type the following atom: ATOM 12617 QB LYS P 2 5.144 3.639 13.170 0.00 0.00 Didn't type the following atom: ATOM 12619 QD LYS P 2 6.854 2.860 15.566 0.00 0.00 Didn't type the following atom: ATOM 12646 QB ARG P 3 6.146 5.944 10.055 0.00 0.00 Didn't type the following atom: ATOM 12647 QG ARG P 3 5.386 7.942 8.821 0.00 0.00 Didn't type the following atom: ATOM 12648 QD ARG P 3 6.891 6.305 7.760 0.00 0.00 Didn't type the following atom: ATOM 12649 QH1 ARG P 3 8.546 6.115 5.421 0.00 0.00 Didn't type the following atom: ATOM 12658 QA GLY P 4 1.852 9.236 11.132 0.00 0.00 Didn't type the following atom: ATOM 12685 QD ARG P 5 6.639 10.696 7.520 0.00 0.00 Didn't type the following atom: ATOM 12706 QG GLN P 6 -3.367 10.247 6.433 0.00 0.00 Didn't type the following atom: ATOM 12722 QG2 THR P 7 -0.468 9.996 12.353 0.00 0.00 Didn't type the following atom: ATOM 12745 QR TYR P 8 -4.760 6.733 7.099 0.00 0.00 Didn't type the following atom: ATOM 12830 QB GLN P 12 -11.631 8.833 9.152 0.00 0.00 Didn't type the following atom: ATOM 12847 QG2 THR P 13 -9.384 2.629 11.841 0.00 0.00 Didn't type the following atom: ATOM 12867 QB LEU P 14 -15.673 4.447 12.918 0.00 0.00 Didn't type the following atom: ATOM 12886 QB GLU P 15 -15.935 4.457 7.879 0.00 0.00 Didn't type the following atom: ATOM 12887 QG GLU P 15 -15.974 3.310 5.838 0.00 0.00 Didn't type the following atom: ATOM 12907 QB LEU P 16 -11.469 1.603 7.170 0.00 0.00 Didn't type the following atom: ATOM 12908 QD1 LEU P 16 -10.632 3.535 5.387 0.00 0.00 Didn't type the following atom: ATOM 12909 QD2 LEU P 16 -13.170 2.160 4.345 0.00 0.00 Didn't type the following atom: ATOM 12910 QQD LEU P 16 -11.901 2.848 4.866 0.00 0.00 Didn't type the following atom: ATOM 12927 QG GLU P 17 -11.506 0.263 11.740 0.00 0.00 Didn't type the following atom: ATOM 12953 QE LYS P 18 -18.659 1.029 10.333 0.00 0.00 Didn't type the following atom: ATOM 12970 QB GLU P 19 -14.697 -1.595 4.591 0.00 0.00 Didn't type the following atom: ATOM 12971 QG GLU P 19 -16.487 -0.072 4.610 0.00 0.00 Didn't type the following atom: ATOM 12992 QB PHE P 20 -11.247 -3.561 6.542 0.00 0.00 Didn't type the following atom: ATOM 12993 QR PHE P 20 -9.372 -6.230 5.790 0.00 0.00 Didn't type the following atom: ATOM 13033 QR PHE P 22 -20.508 -8.110 4.975 0.00 0.00 Didn't type the following atom: ATOM 13049 QD2 ASN P 23 -16.517 -4.678 3.118 0.00 0.00 Didn't type the following atom: ATOM 13074 QB ARG P 24 -10.899 -7.748 -0.058 0.00 0.00 Didn't type the following atom: ATOM 13075 QG ARG P 24 -11.081 -7.893 2.426 0.00 0.00 Didn't type the following atom: ATOM 13076 QD ARG P 24 -9.387 -9.451 2.068 0.00 0.00 Didn't type the following atom: ATOM 13101 QR TYR P 25 -10.310 -8.346 -5.178 0.00 0.00 Didn't type the following atom: ATOM 13121 QB LEU P 26 -13.924 -0.695 -3.857 0.00 0.00 Didn't type the following atom: ATOM 13122 QD1 LEU P 26 -12.415 -1.292 -1.159 0.00 0.00 Didn't type the following atom: ATOM 13123 QD2 LEU P 26 -15.032 0.311 -1.310 0.00 0.00 Didn't type the following atom: ATOM 13124 QQD LEU P 26 -13.723 -0.491 -1.235 0.00 0.00 Didn't type the following atom: ATOM 13165 QG ARG P 28 -13.596 4.279 -9.810 0.00 0.00 Didn't type the following atom: ATOM 13222 QB ARG P 30 -17.236 0.933 -3.746 0.00 0.00 Didn't type the following atom: ATOM 13251 QB ARG P 31 -12.800 2.055 -4.649 0.00 0.00 Didn't type the following atom: ATOM 13252 QG ARG P 31 -11.768 1.396 -2.630 0.00 0.00 Didn't type the following atom: ATOM 13254 QH1 ARG P 31 -10.180 3.453 -6.127 0.00 0.00 Didn't type the following atom: ATOM 13255 QH2 ARG P 31 -10.742 6.372 -4.911 0.00 0.00 Didn't type the following atom: ATOM 13275 QG1 ILE P 32 -12.822 6.666 -6.890 0.00 0.00 Didn't type the following atom: ATOM 13314 QG1 ILE P 34 -15.574 3.270 -0.140 0.00 0.00 Didn't type the following atom: ATOM 13315 QG2 ILE P 34 -13.493 4.793 2.039 0.00 0.00 Didn't type the following atom: ATOM 13316 QD1 ILE P 34 -16.059 2.968 2.074 0.00 0.00 Didn't type the following atom: ATOM 13327 QB ALA P 35 -11.753 8.932 -1.668 0.00 0.00 Didn't type the following atom: ATOM 13376 QB LEU P 38 -12.868 8.783 4.968 0.00 0.00 Didn't type the following atom: ATOM 13377 QD1 LEU P 38 -13.100 6.010 5.285 0.00 0.00 Didn't type the following atom: ATOM 13378 QD2 LEU P 38 -15.495 7.429 6.628 0.00 0.00 Didn't type the following atom: ATOM 13379 QQD LEU P 38 -14.298 6.719 5.956 0.00 0.00 Didn't type the following atom: ATOM 13411 QB LEU P 40 -9.138 9.852 3.172 0.00 0.00 Didn't type the following atom: ATOM 13412 QD1 LEU P 40 -9.620 8.680 5.719 0.00 0.00 Didn't type the following atom: ATOM 13413 QD2 LEU P 40 -8.000 11.317 5.859 0.00 0.00 Didn't type the following atom: ATOM 13414 QQD LEU P 40 -8.810 9.999 5.789 0.00 0.00 Didn't type the following atom: ATOM 13472 QG ARG P 43 -2.594 6.209 -1.879 1.00 0.00 Didn't type the following atom: ATOM 13493 QB GLN P 44 -6.185 8.514 2.883 1.00 0.00 Didn't type the following atom: ATOM 13494 QG GLN P 44 -3.729 8.837 2.802 1.00 0.00 Didn't type the following atom: ATOM 13515 QG1 ILE P 45 -10.556 6.810 0.446 1.00 0.00 Didn't type the following atom: ATOM 13516 QG2 ILE P 45 -10.827 3.579 0.762 1.00 0.00 Didn't type the following atom: ATOM 13517 QD1 ILE P 45 -10.584 6.691 2.765 1.00 0.00 Didn't type the following atom: ATOM 13541 QG LYS P 46 -7.044 3.349 -3.432 1.00 0.00 Didn't type the following atom: ATOM 13543 QE LYS P 46 -6.697 3.875 -5.991 1.00 0.00 Didn't type the following atom: ATOM 13564 QG1 ILE P 47 -1.980 4.708 0.684 1.00 0.00 Didn't type the following atom: ATOM 13565 QG2 ILE P 47 -1.028 2.433 2.801 1.00 0.00 Didn't type the following atom: ATOM 13566 QD1 ILE P 47 -1.461 2.939 -0.733 1.00 0.00 Didn't type the following atom: ATOM 13591 QB TRP P 48 -7.376 2.934 4.473 1.00 0.00 Didn't type the following atom: ATOM 13613 QR PHE P 49 -10.995 -0.864 1.949 1.00 0.00 Didn't type the following atom: ATOM 13631 QB GLN P 50 -3.235 -0.841 0.243 1.00 0.00 Didn't type the following atom: ATOM 13632 QG GLN P 50 -1.311 -2.224 -0.268 1.00 0.00 Didn't type the following atom: ATOM 13633 QE2 GLN P 50 0.599 0.250 -0.141 1.00 0.00 Didn't type the following atom: ATOM 13674 QB ARG P 52 -6.834 -3.627 6.062 1.00 0.00 Didn't type the following atom: ATOM 13703 QB ARG P 53 -4.744 -6.280 1.434 1.00 0.00 Didn't type the following atom: ATOM 13704 QG ARG P 53 -7.176 -6.509 1.813 1.00 0.00 Didn't type the following atom: ATOM 13705 QD ARG P 53 -7.082 -6.116 -0.453 1.00 0.00 Didn't type the following atom: ATOM 13706 QH1 ARG P 53 -8.805 -8.527 -1.724 1.00 0.00 Didn't type the following atom: ATOM 13727 QE MET P 54 -2.017 -7.175 -0.338 1.00 0.00 Didn't type the following atom: ATOM 13779 QB TRP P 56 -6.011 -9.141 6.049 0.00 0.00 Didn't type the following atom: ATOM 13850 QG GLU P 59 -2.909 -11.564 9.674 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m7.pdb ############========== now at pdbs/nmr/1ahd-m7.pdb 128 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 15016 QD ARG P 5 7.074 6.746 10.165 0.00 0.00 Didn't type the following atom: ATOM 15036 QB GLN P 6 -0.745 9.852 6.958 0.00 0.00 Didn't type the following atom: ATOM 15038 QE2 GLN P 6 -4.198 9.378 6.523 0.00 0.00 Didn't type the following atom: ATOM 15075 QB TYR P 8 -6.079 6.347 10.226 0.00 0.00 Didn't type the following atom: ATOM 15076 QR TYR P 8 -4.829 6.469 7.168 0.00 0.00 Didn't type the following atom: ATOM 15161 QB GLN P 12 -9.662 7.638 10.262 0.00 0.00 Didn't type the following atom: ATOM 15162 QG GLN P 12 -11.257 9.559 10.298 0.00 0.00 Didn't type the following atom: ATOM 15178 QG2 THR P 13 -7.498 1.985 12.746 0.00 0.00 Didn't type the following atom: ATOM 15217 QB GLU P 15 -14.720 4.855 10.431 0.00 0.00 Didn't type the following atom: ATOM 15218 QG GLU P 15 -15.434 3.952 8.419 0.00 0.00 Didn't type the following atom: ATOM 15238 QB LEU P 16 -10.964 1.707 8.333 0.00 0.00 Didn't type the following atom: ATOM 15239 QD1 LEU P 16 -10.229 4.188 7.301 0.00 0.00 Didn't type the following atom: ATOM 15240 QD2 LEU P 16 -12.816 3.027 6.009 0.00 0.00 Didn't type the following atom: ATOM 15241 QQD LEU P 16 -11.522 3.608 6.655 0.00 0.00 Didn't type the following atom: ATOM 15258 QG GLU P 17 -10.333 -0.223 12.894 0.00 0.00 Didn't type the following atom: ATOM 15301 QB GLU P 19 -14.882 0.201 6.537 0.00 0.00 Didn't type the following atom: ATOM 15302 QG GLU P 19 -15.345 0.095 4.284 0.00 0.00 Didn't type the following atom: ATOM 15323 QB PHE P 20 -11.023 -3.156 6.728 0.00 0.00 Didn't type the following atom: ATOM 15324 QR PHE P 20 -9.319 -5.938 6.150 0.00 0.00 Didn't type the following atom: ATOM 15364 QR PHE P 22 -20.999 -4.639 5.530 0.00 0.00 Didn't type the following atom: ATOM 15380 QD2 ASN P 23 -16.619 -2.545 3.396 0.00 0.00 Didn't type the following atom: ATOM 15406 QG ARG P 24 -12.679 -6.873 2.896 0.00 0.00 Didn't type the following atom: ATOM 15409 QH2 ARG P 24 -13.631 -9.636 6.389 0.00 0.00 Didn't type the following atom: ATOM 15452 QB LEU P 26 -13.886 0.283 -3.127 0.00 0.00 Didn't type the following atom: ATOM 15453 QD1 LEU P 26 -13.998 -1.280 -0.119 0.00 0.00 Didn't type the following atom: ATOM 15454 QD2 LEU P 26 -14.079 1.671 -0.707 0.00 0.00 Didn't type the following atom: ATOM 15455 QQD LEU P 26 -14.038 0.196 -0.413 0.00 0.00 Didn't type the following atom: ATOM 15496 QG ARG P 28 -12.616 4.770 -8.287 0.00 0.00 Didn't type the following atom: ATOM 15553 QB ARG P 30 -17.607 2.141 -3.274 0.00 0.00 Didn't type the following atom: ATOM 15554 QG ARG P 30 -17.302 1.608 -1.105 0.00 0.00 Didn't type the following atom: ATOM 15582 QB ARG P 31 -11.795 4.996 -3.327 0.00 0.00 Didn't type the following atom: ATOM 15583 QG ARG P 31 -11.807 2.695 -3.693 0.00 0.00 Didn't type the following atom: ATOM 15584 QD ARG P 31 -10.618 3.007 -1.532 0.00 0.00 Didn't type the following atom: ATOM 15585 QH1 ARG P 31 -10.509 0.669 0.547 0.00 0.00 Didn't type the following atom: ATOM 15586 QH2 ARG P 31 -10.984 -1.494 -1.830 0.00 0.00 Didn't type the following atom: ATOM 15606 QG1 ILE P 32 -12.711 9.048 -4.978 0.00 0.00 Didn't type the following atom: ATOM 15645 QG1 ILE P 34 -15.709 3.855 1.417 0.00 0.00 Didn't type the following atom: ATOM 15646 QG2 ILE P 34 -13.734 5.210 3.830 0.00 0.00 Didn't type the following atom: ATOM 15647 QD1 ILE P 34 -16.361 3.419 3.558 0.00 0.00 Didn't type the following atom: ATOM 15658 QB ALA P 35 -11.874 9.451 0.059 0.00 0.00 Didn't type the following atom: ATOM 15707 QB LEU P 38 -12.440 9.097 6.622 0.00 0.00 Didn't type the following atom: ATOM 15708 QD1 LEU P 38 -12.635 6.359 7.191 0.00 0.00 Didn't type the following atom: ATOM 15709 QD2 LEU P 38 -14.611 7.961 8.957 0.00 0.00 Didn't type the following atom: ATOM 15710 QQD LEU P 38 -13.623 7.159 8.074 0.00 0.00 Didn't type the following atom: ATOM 15742 QB LEU P 40 -9.338 9.368 4.185 0.00 0.00 Didn't type the following atom: ATOM 15743 QD1 LEU P 40 -9.286 7.892 6.601 0.00 0.00 Didn't type the following atom: ATOM 15744 QD2 LEU P 40 -7.399 10.326 6.681 0.00 0.00 Didn't type the following atom: ATOM 15745 QQD LEU P 40 -8.343 9.109 6.641 0.00 0.00 Didn't type the following atom: ATOM 15803 QG ARG P 43 -2.734 7.289 -1.180 1.00 0.00 Didn't type the following atom: ATOM 15824 QB GLN P 44 -6.414 8.290 3.152 1.00 0.00 Didn't type the following atom: ATOM 15825 QG GLN P 44 -3.999 8.852 2.981 1.00 0.00 Didn't type the following atom: ATOM 15846 QG1 ILE P 45 -10.841 7.053 1.898 1.00 0.00 Didn't type the following atom: ATOM 15847 QG2 ILE P 45 -11.401 3.858 1.758 1.00 0.00 Didn't type the following atom: ATOM 15848 QD1 ILE P 45 -10.261 6.373 4.032 1.00 0.00 Didn't type the following atom: ATOM 15871 QB LYS P 46 -5.338 2.864 -2.149 1.00 0.00 Didn't type the following atom: ATOM 15872 QG LYS P 46 -7.354 3.726 -3.315 1.00 0.00 Didn't type the following atom: ATOM 15895 QG1 ILE P 47 -2.269 4.825 0.080 1.00 0.00 Didn't type the following atom: ATOM 15896 QG2 ILE P 47 -1.390 3.264 2.733 1.00 0.00 Didn't type the following atom: ATOM 15897 QD1 ILE P 47 -1.785 2.804 -0.924 1.00 0.00 Didn't type the following atom: ATOM 15922 QB TRP P 48 -7.221 3.140 4.821 1.00 0.00 Didn't type the following atom: ATOM 15944 QR PHE P 49 -11.014 -0.510 2.893 1.00 0.00 Didn't type the following atom: ATOM 15963 QG GLN P 50 -1.735 -2.317 -0.697 1.00 0.00 Didn't type the following atom: ATOM 15979 QB ASN P 51 -1.871 0.127 4.426 1.00 0.00 Didn't type the following atom: ATOM 15980 QD2 ASN P 51 -0.804 0.341 7.322 1.00 0.00 Didn't type the following atom: ATOM 16005 QB ARG P 52 -6.581 -3.553 5.967 1.00 0.00 Didn't type the following atom: ATOM 16007 QD ARG P 52 -5.426 -1.655 8.088 1.00 0.00 Didn't type the following atom: ATOM 16035 QG ARG P 53 -6.420 -8.921 2.784 1.00 0.00 Didn't type the following atom: ATOM 16038 QH2 ARG P 53 -4.449 -9.366 -2.298 1.00 0.00 Didn't type the following atom: ATOM 16058 QE MET P 54 -2.438 -6.306 -1.710 1.00 0.00 Didn't type the following atom: ATOM 16081 QB LYS P 55 -1.019 -4.754 6.966 0.00 0.00 Didn't type the following atom: ATOM 16083 QD LYS P 55 -1.321 -3.101 8.604 0.00 0.00 Didn't type the following atom: ATOM 16084 QE LYS P 55 -0.424 -2.327 10.541 0.00 0.00 Didn't type the following atom: ATOM 16110 QB TRP P 56 -4.557 -8.240 7.016 0.00 0.00 Didn't type the following atom: ATOM 16134 QG LYS P 57 -2.321 -11.731 4.090 0.00 0.00 Didn't type the following atom: ATOM 16180 QB GLU P 59 -5.195 -10.264 11.474 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m8.pdb ############========== now at pdbs/nmr/1ahd-m8.pdb 129 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 17227 QE MET P 0 -3.822 11.129 -8.353 0.00 0.00 Didn't type the following atom: ATOM 17347 QD ARG P 5 6.199 7.583 9.279 0.00 0.00 Didn't type the following atom: ATOM 17367 QB GLN P 6 -1.271 9.076 6.906 0.00 0.00 Didn't type the following atom: ATOM 17369 QE2 GLN P 6 -4.083 10.252 8.571 0.00 0.00 Didn't type the following atom: ATOM 17407 QR TYR P 8 -4.068 6.586 7.711 0.00 0.00 Didn't type the following atom: ATOM 17492 QB GLN P 12 -9.073 7.847 11.069 0.00 0.00 Didn't type the following atom: ATOM 17494 QE2 GLN P 12 -7.539 9.682 9.610 0.00 0.00 Didn't type the following atom: ATOM 17509 QG2 THR P 13 -6.922 1.973 13.079 0.00 0.00 Didn't type the following atom: ATOM 17549 QG GLU P 15 -14.153 5.121 10.617 0.00 0.00 Didn't type the following atom: ATOM 17569 QB LEU P 16 -10.376 2.294 9.411 0.00 0.00 Didn't type the following atom: ATOM 17570 QD1 LEU P 16 -9.601 4.806 8.418 0.00 0.00 Didn't type the following atom: ATOM 17571 QD2 LEU P 16 -11.709 3.438 6.663 0.00 0.00 Didn't type the following atom: ATOM 17572 QQD LEU P 16 -10.655 4.122 7.540 0.00 0.00 Didn't type the following atom: ATOM 17589 QG GLU P 17 -8.815 -0.873 11.817 0.00 0.00 Didn't type the following atom: ATOM 17632 QB GLU P 19 -14.526 -0.286 6.932 0.00 0.00 Didn't type the following atom: ATOM 17654 QB PHE P 20 -11.119 -3.101 8.554 0.00 0.00 Didn't type the following atom: ATOM 17655 QR PHE P 20 -9.227 -5.500 7.219 0.00 0.00 Didn't type the following atom: ATOM 17695 QR PHE P 22 -20.737 -6.139 5.848 0.00 0.00 Didn't type the following atom: ATOM 17711 QD2 ASN P 23 -15.627 -2.527 4.362 0.00 0.00 Didn't type the following atom: ATOM 17737 QG ARG P 24 -10.197 -7.582 2.770 0.00 0.00 Didn't type the following atom: ATOM 17763 QR TYR P 25 -11.824 -5.955 -3.592 0.00 0.00 Didn't type the following atom: ATOM 17783 QB LEU P 26 -14.052 1.699 0.097 0.00 0.00 Didn't type the following atom: ATOM 17784 QD1 LEU P 26 -14.072 -0.459 2.639 0.00 0.00 Didn't type the following atom: ATOM 17785 QD2 LEU P 26 -14.111 2.650 2.731 0.00 0.00 Didn't type the following atom: ATOM 17786 QQD LEU P 26 -14.091 1.095 2.684 0.00 0.00 Didn't type the following atom: ATOM 17827 QG ARG P 28 -17.411 5.804 -7.493 0.00 0.00 Didn't type the following atom: ATOM 17913 QB ARG P 31 -14.016 4.177 -2.432 0.00 0.00 Didn't type the following atom: ATOM 17914 QG ARG P 31 -12.099 4.073 -0.876 0.00 0.00 Didn't type the following atom: ATOM 17915 QD ARG P 31 -10.943 3.804 -2.833 0.00 0.00 Didn't type the following atom: ATOM 17916 QH1 ARG P 31 -11.982 3.620 -5.890 0.00 0.00 Didn't type the following atom: ATOM 17938 QG2 ILE P 32 -16.507 10.872 -2.617 0.00 0.00 Didn't type the following atom: ATOM 17939 QD1 ILE P 32 -15.022 7.305 -4.934 0.00 0.00 Didn't type the following atom: ATOM 17956 QG GLU P 33 -19.798 7.714 -0.696 0.00 0.00 Didn't type the following atom: ATOM 17977 QG2 ILE P 34 -13.495 6.173 5.195 0.00 0.00 Didn't type the following atom: ATOM 17978 QD1 ILE P 34 -16.393 4.086 4.962 0.00 0.00 Didn't type the following atom: ATOM 17989 QB ALA P 35 -11.938 9.646 0.471 0.00 0.00 Didn't type the following atom: ATOM 18038 QB LEU P 38 -11.321 9.744 7.548 0.00 0.00 Didn't type the following atom: ATOM 18039 QD1 LEU P 38 -12.016 7.091 8.246 0.00 0.00 Didn't type the following atom: ATOM 18040 QD2 LEU P 38 -13.341 9.143 10.130 0.00 0.00 Didn't type the following atom: ATOM 18041 QQD LEU P 38 -12.679 8.116 9.189 0.00 0.00 Didn't type the following atom: ATOM 18073 QB LEU P 40 -8.352 10.331 3.537 0.00 0.00 Didn't type the following atom: ATOM 18074 QD1 LEU P 40 -8.140 9.007 6.037 0.00 0.00 Didn't type the following atom: ATOM 18075 QD2 LEU P 40 -5.947 11.143 5.532 0.00 0.00 Didn't type the following atom: ATOM 18076 QQD LEU P 40 -7.043 10.075 5.784 0.00 0.00 Didn't type the following atom: ATOM 18135 QD ARG P 43 -2.202 7.176 -1.049 1.00 0.00 Didn't type the following atom: ATOM 18136 QH1 ARG P 43 -1.063 9.251 0.914 1.00 0.00 Didn't type the following atom: ATOM 18155 QB GLN P 44 -5.759 8.597 2.739 1.00 0.00 Didn't type the following atom: ATOM 18156 QG GLN P 44 -3.786 9.094 1.316 1.00 0.00 Didn't type the following atom: ATOM 18177 QG1 ILE P 45 -10.681 7.412 2.284 1.00 0.00 Didn't type the following atom: ATOM 18178 QG2 ILE P 45 -11.283 4.233 2.229 1.00 0.00 Didn't type the following atom: ATOM 18179 QD1 ILE P 45 -10.159 6.875 4.470 1.00 0.00 Didn't type the following atom: ATOM 18202 QB LYS P 46 -7.338 3.770 -2.260 1.00 0.00 Didn't type the following atom: ATOM 18226 QG1 ILE P 47 -2.561 4.587 -0.537 1.00 0.00 Didn't type the following atom: ATOM 18227 QG2 ILE P 47 -1.748 3.174 2.206 1.00 0.00 Didn't type the following atom: ATOM 18228 QD1 ILE P 47 -2.072 2.567 -1.479 1.00 0.00 Didn't type the following atom: ATOM 18253 QB TRP P 48 -6.498 3.425 4.961 1.00 0.00 Didn't type the following atom: ATOM 18275 QR PHE P 49 -11.245 0.052 4.251 1.00 0.00 Didn't type the following atom: ATOM 18293 QB GLN P 50 -4.693 -1.341 -0.354 1.00 0.00 Didn't type the following atom: ATOM 18295 QE2 GLN P 50 -5.326 -3.998 -3.099 1.00 0.00 Didn't type the following atom: ATOM 18310 QB ASN P 51 -1.629 -0.432 3.739 1.00 0.00 Didn't type the following atom: ATOM 18336 QB ARG P 52 -5.787 -2.163 6.772 1.00 0.00 Didn't type the following atom: ATOM 18337 QG ARG P 52 -6.734 -3.484 8.388 1.00 0.00 Didn't type the following atom: ATOM 18339 QH1 ARG P 52 -3.637 -0.339 8.947 1.00 0.00 Didn't type the following atom: ATOM 18365 QB ARG P 53 -6.048 -5.994 2.646 1.00 0.00 Didn't type the following atom: ATOM 18366 QG ARG P 53 -7.089 -8.109 3.416 1.00 0.00 Didn't type the following atom: ATOM 18389 QE MET P 54 -2.597 -7.392 -1.200 1.00 0.00 Didn't type the following atom: ATOM 18412 QB LYS P 55 -1.343 -5.396 7.841 0.00 0.00 Didn't type the following atom: ATOM 18414 QD LYS P 55 -1.810 -4.348 9.922 0.00 0.00 Didn't type the following atom: ATOM 18441 QB TRP P 56 -5.539 -8.182 7.531 0.00 0.00 Didn't type the following atom: ATOM 18465 QG LYS P 57 -2.848 -11.640 3.858 0.00 0.00 Didn't type the following atom: ATOM 18570 QG2 THR P 62 -2.687 -15.686 5.635 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ahd-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ahd-m9.pdb ############========== now at pdbs/nmr/1ahd-m9.pdb 130 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 19677 QG ARG P 5 4.886 7.677 5.774 0.00 0.00 Didn't type the following atom: ATOM 19679 QH1 ARG P 5 6.054 4.329 8.925 0.00 0.00 Didn't type the following atom: ATOM 19698 QB GLN P 6 -0.223 9.918 7.678 0.00 0.00 Didn't type the following atom: ATOM 19700 QE2 GLN P 6 -3.115 11.105 7.791 0.00 0.00 Didn't type the following atom: ATOM 19738 QR TYR P 8 -3.943 6.167 8.554 0.00 0.00 Didn't type the following atom: ATOM 19823 QB GLN P 12 -6.686 7.784 10.787 0.00 0.00 Didn't type the following atom: ATOM 19840 QG2 THR P 13 -6.151 1.192 12.052 0.00 0.00 Didn't type the following atom: ATOM 19861 QD1 LEU P 14 -11.112 4.432 17.793 0.00 0.00 Didn't type the following atom: ATOM 19863 QQD LEU P 14 -10.742 2.989 17.433 0.00 0.00 Didn't type the following atom: ATOM 19880 QG GLU P 15 -12.856 5.548 10.161 0.00 0.00 Didn't type the following atom: ATOM 19900 QB LEU P 16 -9.762 2.200 8.117 0.00 0.00 Didn't type the following atom: ATOM 19901 QD1 LEU P 16 -8.663 4.641 7.362 0.00 0.00 Didn't type the following atom: ATOM 19902 QD2 LEU P 16 -11.634 4.422 6.520 0.00 0.00 Didn't type the following atom: ATOM 19903 QQD LEU P 16 -10.149 4.532 6.941 0.00 0.00 Didn't type the following atom: ATOM 19920 QG GLU P 17 -9.188 -0.521 12.142 0.00 0.00 Didn't type the following atom: ATOM 19946 QE LYS P 18 -16.271 2.133 13.584 0.00 0.00 Didn't type the following atom: ATOM 19963 QB GLU P 19 -14.072 0.045 5.825 0.00 0.00 Didn't type the following atom: ATOM 19964 QG GLU P 19 -14.837 2.141 6.227 0.00 0.00 Didn't type the following atom: ATOM 19985 QB PHE P 20 -11.319 -3.472 7.652 0.00 0.00 Didn't type the following atom: ATOM 19986 QR PHE P 20 -9.621 -5.824 6.146 0.00 0.00 Didn't type the following atom: ATOM 20042 QD2 ASN P 23 -16.559 -1.238 4.031 0.00 0.00 Didn't type the following atom: ATOM 20067 QB ARG P 24 -13.033 -7.361 2.182 0.00 0.00 Didn't type the following atom: ATOM 20068 QG ARG P 24 -13.414 -7.504 4.620 0.00 0.00 Didn't type the following atom: ATOM 20114 QB LEU P 26 -13.883 1.281 -0.802 0.00 0.00 Didn't type the following atom: ATOM 20115 QD1 LEU P 26 -13.270 -0.268 1.980 0.00 0.00 Didn't type the following atom: ATOM 20116 QD2 LEU P 26 -13.737 2.690 1.601 0.00 0.00 Didn't type the following atom: ATOM 20117 QQD LEU P 26 -13.504 1.211 1.791 0.00 0.00 Didn't type the following atom: ATOM 20158 QG ARG P 28 -13.674 6.263 -5.841 0.00 0.00 Didn't type the following atom: ATOM 20216 QG ARG P 30 -17.146 2.759 1.658 0.00 0.00 Didn't type the following atom: ATOM 20244 QB ARG P 31 -12.418 5.466 -2.223 0.00 0.00 Didn't type the following atom: ATOM 20245 QG ARG P 31 -12.841 3.162 -1.456 0.00 0.00 Didn't type the following atom: ATOM 20246 QD ARG P 31 -11.086 3.536 -3.176 0.00 0.00 Didn't type the following atom: ATOM 20247 QH1 ARG P 31 -9.800 0.930 -1.311 0.00 0.00 Didn't type the following atom: ATOM 20248 QH2 ARG P 31 -11.573 -1.032 -3.175 0.00 0.00 Didn't type the following atom: ATOM 20268 QG1 ILE P 32 -13.901 8.978 -4.325 0.00 0.00 Didn't type the following atom: ATOM 20287 QG GLU P 33 -18.298 8.627 -1.185 0.00 0.00 Didn't type the following atom: ATOM 20308 QG2 ILE P 34 -12.942 6.625 5.205 0.00 0.00 Didn't type the following atom: ATOM 20309 QD1 ILE P 34 -15.266 4.433 4.956 0.00 0.00 Didn't type the following atom: ATOM 20320 QB ALA P 35 -11.319 10.234 0.421 0.00 0.00 Didn't type the following atom: ATOM 20369 QB LEU P 38 -10.415 10.444 7.251 0.00 0.00 Didn't type the following atom: ATOM 20370 QD1 LEU P 38 -10.403 7.722 8.022 0.00 0.00 Didn't type the following atom: ATOM 20371 QD2 LEU P 38 -11.521 9.542 10.249 0.00 0.00 Didn't type the following atom: ATOM 20372 QQD LEU P 38 -10.962 8.632 9.135 0.00 0.00 Didn't type the following atom: ATOM 20404 QB LEU P 40 -7.573 10.548 4.347 0.00 0.00 Didn't type the following atom: ATOM 20405 QD1 LEU P 40 -7.130 9.504 6.919 0.00 0.00 Didn't type the following atom: ATOM 20406 QD2 LEU P 40 -5.648 12.196 6.473 0.00 0.00 Didn't type the following atom: ATOM 20407 QQD LEU P 40 -6.388 10.850 6.695 0.00 0.00 Didn't type the following atom: ATOM 20439 QG GLU P 42 -10.006 8.038 -4.075 0.00 0.00 Didn't type the following atom: ATOM 20465 QG ARG P 43 -2.617 6.941 -1.895 1.00 0.00 Didn't type the following atom: ATOM 20486 QB GLN P 44 -6.144 8.006 3.063 1.00 0.00 Didn't type the following atom: ATOM 20487 QG GLN P 44 -4.243 9.338 2.859 1.00 0.00 Didn't type the following atom: ATOM 20488 QE2 GLN P 44 -2.283 8.983 5.026 1.00 0.00 Didn't type the following atom: ATOM 20508 QG1 ILE P 45 -10.228 7.606 1.805 1.00 0.00 Didn't type the following atom: ATOM 20509 QG2 ILE P 45 -11.282 4.569 2.151 1.00 0.00 Didn't type the following atom: ATOM 20510 QD1 ILE P 45 -9.441 6.948 3.878 1.00 0.00 Didn't type the following atom: ATOM 20535 QD LYS P 46 -7.188 1.539 -4.405 1.00 0.00 Didn't type the following atom: ATOM 20557 QG1 ILE P 47 -2.208 4.665 -0.527 1.00 0.00 Didn't type the following atom: ATOM 20558 QG2 ILE P 47 -1.487 2.903 1.993 1.00 0.00 Didn't type the following atom: ATOM 20559 QD1 ILE P 47 -2.089 2.798 -1.862 1.00 0.00 Didn't type the following atom: ATOM 20584 QB TRP P 48 -6.405 2.881 4.679 1.00 0.00 Didn't type the following atom: ATOM 20605 QB PHE P 49 -8.921 -1.315 1.436 1.00 0.00 Didn't type the following atom: ATOM 20606 QR PHE P 49 -10.794 0.190 3.759 1.00 0.00 Didn't type the following atom: ATOM 20624 QB GLN P 50 -4.843 -1.041 -0.928 1.00 0.00 Didn't type the following atom: ATOM 20625 QG GLN P 50 -2.891 -2.477 -1.410 1.00 0.00 Didn't type the following atom: ATOM 20626 QE2 GLN P 50 -1.393 -1.266 -3.596 1.00 0.00 Didn't type the following atom: ATOM 20667 QB ARG P 52 -5.377 -2.639 5.992 1.00 0.00 Didn't type the following atom: ATOM 20668 QG ARG P 52 -6.137 -3.695 7.831 1.00 0.00 Didn't type the following atom: ATOM 20669 QD ARG P 52 -4.300 -3.837 9.213 1.00 0.00 Didn't type the following atom: ATOM 20697 QG ARG P 53 -6.611 -6.351 2.846 1.00 0.00 Didn't type the following atom: ATOM 20700 QH2 ARG P 53 -9.991 -4.478 0.648 1.00 0.00 Didn't type the following atom: ATOM 20743 QB LYS P 55 -1.463 -6.165 9.424 0.00 0.00 Didn't type the following atom: ATOM 20745 QD LYS P 55 -0.818 -3.808 8.919 0.00 0.00 Didn't type the following atom: ATOM 20772 QB TRP P 56 -5.863 -7.172 7.930 0.00 0.00 Didn't type the following atom: ATOM 20843 QG GLU P 59 -2.609 -7.489 11.900 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ale-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ale-m1.pdb ############========== now at pdbs/nmr/1ale-m1.pdb 131 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ale-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ale-m2.pdb ############========== now at pdbs/nmr/1ale-m2.pdb 132 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ale-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ale-m3.pdb ############========== now at pdbs/nmr/1ale-m3.pdb 133 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ale-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ale-m4.pdb ############========== now at pdbs/nmr/1ale-m4.pdb 134 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ale-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ale-m5.pdb ############========== now at pdbs/nmr/1ale-m5.pdb 135 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1alf-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1alf-m1.pdb ############========== now at pdbs/nmr/1alf-m1.pdb 136 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1alf-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1alf-m2.pdb ############========== now at pdbs/nmr/1alf-m2.pdb 137 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1alf-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1alf-m3.pdb ############========== now at pdbs/nmr/1alf-m3.pdb 138 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1alf-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1alf-m4.pdb ############========== now at pdbs/nmr/1alf-m4.pdb 139 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1alf-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1alf-m5.pdb ############========== now at pdbs/nmr/1alf-m5.pdb 140 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m1.pdb ############========== now at pdbs/nmr/1bbo-m1.pdb 141 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m10.pdb ############========== now at pdbs/nmr/1bbo-m10.pdb 142 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m11.pdb ############========== now at pdbs/nmr/1bbo-m11.pdb 143 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m12.pdb ############========== now at pdbs/nmr/1bbo-m12.pdb 144 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m13.pdb ############========== now at pdbs/nmr/1bbo-m13.pdb 145 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m14.pdb ############========== now at pdbs/nmr/1bbo-m14.pdb 146 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m15.pdb ############========== now at pdbs/nmr/1bbo-m15.pdb 147 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m16.pdb ############========== now at pdbs/nmr/1bbo-m16.pdb 148 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m17.pdb ############========== now at pdbs/nmr/1bbo-m17.pdb 149 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m18.pdb ############========== now at pdbs/nmr/1bbo-m18.pdb 150 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m19.pdb ############========== now at pdbs/nmr/1bbo-m19.pdb 151 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m2.pdb ############========== now at pdbs/nmr/1bbo-m2.pdb 152 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m20.pdb ############========== now at pdbs/nmr/1bbo-m20.pdb 153 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m21.pdb ############========== now at pdbs/nmr/1bbo-m21.pdb 154 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m22.pdb ############========== now at pdbs/nmr/1bbo-m22.pdb 155 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m23.pdb ############========== now at pdbs/nmr/1bbo-m23.pdb 156 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m24.pdb ############========== now at pdbs/nmr/1bbo-m24.pdb 157 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m25.pdb ############========== now at pdbs/nmr/1bbo-m25.pdb 158 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m26.pdb ############========== now at pdbs/nmr/1bbo-m26.pdb 159 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m27.pdb ############========== now at pdbs/nmr/1bbo-m27.pdb 160 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m28.pdb ############========== now at pdbs/nmr/1bbo-m28.pdb 161 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m29.pdb ############========== now at pdbs/nmr/1bbo-m29.pdb 162 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m3.pdb ############========== now at pdbs/nmr/1bbo-m3.pdb 163 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m30.pdb ############========== now at pdbs/nmr/1bbo-m30.pdb 164 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m31.pdb ############========== now at pdbs/nmr/1bbo-m31.pdb 165 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m32.pdb ############========== now at pdbs/nmr/1bbo-m32.pdb 166 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m33.pdb ############========== now at pdbs/nmr/1bbo-m33.pdb 167 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m34.pdb ############========== now at pdbs/nmr/1bbo-m34.pdb 168 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m35.pdb ############========== now at pdbs/nmr/1bbo-m35.pdb 169 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m36.pdb ############========== now at pdbs/nmr/1bbo-m36.pdb 170 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m37.pdb ############========== now at pdbs/nmr/1bbo-m37.pdb 171 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m38.pdb ############========== now at pdbs/nmr/1bbo-m38.pdb 172 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m39.pdb ############========== now at pdbs/nmr/1bbo-m39.pdb 173 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m4.pdb ############========== now at pdbs/nmr/1bbo-m4.pdb 174 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m40.pdb ############========== now at pdbs/nmr/1bbo-m40.pdb 175 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m41.pdb ############========== now at pdbs/nmr/1bbo-m41.pdb 176 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m42.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m42.pdb ############========== now at pdbs/nmr/1bbo-m42.pdb 177 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m43.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m43.pdb ############========== now at pdbs/nmr/1bbo-m43.pdb 178 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m44.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m44.pdb ############========== now at pdbs/nmr/1bbo-m44.pdb 179 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m45.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m45.pdb ############========== now at pdbs/nmr/1bbo-m45.pdb 180 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m46.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m46.pdb ############========== now at pdbs/nmr/1bbo-m46.pdb 181 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m47.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m47.pdb ############========== now at pdbs/nmr/1bbo-m47.pdb 182 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m48.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m48.pdb ############========== now at pdbs/nmr/1bbo-m48.pdb 183 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m49.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m49.pdb ############========== now at pdbs/nmr/1bbo-m49.pdb 184 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m5.pdb ############========== now at pdbs/nmr/1bbo-m5.pdb 185 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m50.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m50.pdb ############========== now at pdbs/nmr/1bbo-m50.pdb 186 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m51.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m51.pdb ############========== now at pdbs/nmr/1bbo-m51.pdb 187 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m52.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m52.pdb ############========== now at pdbs/nmr/1bbo-m52.pdb 188 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m53.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m53.pdb ############========== now at pdbs/nmr/1bbo-m53.pdb 189 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m54.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m54.pdb ############========== now at pdbs/nmr/1bbo-m54.pdb 190 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m55.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m55.pdb ############========== now at pdbs/nmr/1bbo-m55.pdb 191 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m56.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m56.pdb ############========== now at pdbs/nmr/1bbo-m56.pdb 192 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m57.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m57.pdb ############========== now at pdbs/nmr/1bbo-m57.pdb 193 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m58.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m58.pdb ############========== now at pdbs/nmr/1bbo-m58.pdb 194 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m59.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m59.pdb ############========== now at pdbs/nmr/1bbo-m59.pdb 195 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m6.pdb ############========== now at pdbs/nmr/1bbo-m6.pdb 196 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m60.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m60.pdb ############========== now at pdbs/nmr/1bbo-m60.pdb 197 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m7.pdb ############========== now at pdbs/nmr/1bbo-m7.pdb 198 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m8.pdb ############========== now at pdbs/nmr/1bbo-m8.pdb 199 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bbo-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bbo-m9.pdb ############========== now at pdbs/nmr/1bbo-m9.pdb 200 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bus-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bus-m1.pdb ############========== now at pdbs/nmr/1bus-m1.pdb 201 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 39 to CSS because of disulfide -------- ------- changing CYS 57 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 62 QG1 VAL 5 0.731 -4.317 3.543 1.00 0.00 Didn't type the following atom: ATOM 64 QQG VAL 5 1.530 -5.351 4.397 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 81 QB ASP 6 -4.778 -8.899 2.568 1.00 8.10 ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 92 SG CSS 7 -3.024 -4.642 -1.638 1.00 12.35 ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 127 N PHE 10 -9.867 -5.554 1.472 1.00 0.00 ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 131 CB PHE 10 -9.235 -3.965 3.193 1.00 7.04 ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 129 C PHE 10 -10.498 -3.187 1.165 1.00 0.00 ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 128 CA PHE 10 -10.284 -4.338 2.155 1.00 0.71 ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 130 O PHE 10 -10.451 -2.020 1.547 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 90 O CSS 7 -6.914 -4.269 -1.332 1.00 0.00 ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 136 CE2 PHE 10 -6.248 -1.630 3.330 1.00 13.53 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 Didn't type the following atom: ATOM 159 QG LYS 11 -9.084 -3.972 -2.360 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 254 CA TYR 16 -9.016 2.869 1.779 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 244 QG1 VAL 15 -11.204 0.267 3.958 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 236 C VAL 15 -11.340 3.018 2.521 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 141 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 ATOM 244 QG1 VAL 15 -11.204 0.267 3.958 1.00 0.00 ATOM 142 QB PHE 10 -9.305 -4.142 3.815 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 276 N CSS 17 -8.752 5.144 0.900 1.00 0.06 ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 260 CD2 TYR 16 -7.380 -0.012 -0.243 1.00 0.00 ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 write_pdb_record(): atom == NULL Didn't type the following atom: ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 Didn't type the following atom: ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 Didn't type the following atom: ATOM 344 QG GLU 20 -2.149 8.812 1.493 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 402 CE1 HIS 24 0.624 2.027 2.445 1.00 1.15 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 400 ND1 HIS 24 1.833 2.538 2.629 1.00 0.00 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 880 CD2 HIS 53 3.547 0.133 2.544 1.00 0.02 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 Didn't type the following atom: ATOM 420 QB CSS 25 8.795 4.401 2.755 1.00 0.00 Didn't type the following atom: ATOM 429 QA GLY 26 7.372 0.532 -1.243 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 507 CD2 TYR 32 2.311 4.087 -2.997 1.00 1.54 ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 Didn't type the following atom: ATOM 480 QG GLU 30 7.011 3.017 -5.125 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 504 CB TYR 32 2.622 6.153 -1.655 1.00 8.30 ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 500 N TYR 32 4.580 6.474 -0.270 1.00 0.00 ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 505 CG TYR 32 3.186 4.873 -2.256 1.00 0.00 ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 505 CG TYR 32 3.186 4.873 -2.256 1.00 0.00 ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 Didn't type the following atom: ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 Didn't type the following atom: ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 501 CA TYR 32 3.141 6.761 -0.359 1.00 6.11 ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 534 O ASN 34 -2.541 3.914 -0.113 1.00 0.00 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 Didn't type the following atom: ATOM 528 QA GLY 33 1.155 5.006 2.535 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 534 O ASN 34 -2.541 3.914 -0.113 1.00 0.00 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 525 C GLY 33 -0.708 4.985 2.220 1.00 0.00 ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 590 CB ALA 37 -1.583 5.557 -2.797 1.00 13.67 ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 Didn't type the following atom: ATOM 541 QB ASN 34 -4.301 6.915 1.200 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 559 QG LYS 35 -4.849 1.445 4.159 1.00 5.47 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 617 N CSS 39 -1.951 -0.283 -2.739 1.00 0.00 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 558 QB LYS 35 -5.646 1.055 1.919 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 552 CG LYS 35 -5.224 1.709 3.698 1.00 0.00 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 561 QE LYS 35 -6.482 2.603 5.975 1.00 22.03 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 548 CA LYS 35 -4.039 2.017 1.389 1.00 0.17 ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 555 NZ LYS 35 -6.445 4.505 5.764 1.00 9.55 ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 267 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 ATOM 560 QD LYS 35 -6.683 3.040 3.567 1.00 0.00 ATOM 268 QB TYR 16 -7.929 1.242 2.043 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 590 CB ALA 37 -1.583 5.557 -2.797 1.00 13.67 ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 598 CA PHE 38 -0.208 1.372 -2.295 1.00 0.00 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 602 CG PHE 38 1.592 0.273 -0.892 1.00 0.00 ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 write_pdb_record(): atom == NULL Didn't type the following atom: ATOM 611 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 Didn't type the following atom: ATOM 612 QB PHE 38 -0.134 1.069 -0.344 1.00 0.00 Didn't type the following atom: ATOM 625 QB CSS 39 -4.223 -1.760 -2.555 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 515 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 ATOM 590 CB ALA 37 -1.583 5.557 -2.797 1.00 13.67 ATOM 514 QB TYR 32 2.135 6.457 -1.967 1.00 0.00 Didn't type the following atom: ATOM 663 QB ALA 41 1.532 2.316 -6.595 1.00 0.00 Didn't type the following atom: ATOM 678 QG2 VAL 42 3.059 -2.007 -3.846 1.00 0.00 Didn't type the following atom: ATOM 679 QQG VAL 42 2.447 -3.356 -4.320 1.00 0.00 Didn't type the following atom: ATOM 738 QB SER 45 4.315 -2.257 -8.292 1.00 0.00 Didn't type the following atom: ATOM 796 QG1 ILE 49 8.265 -2.564 -7.978 1.00 0.00 Didn't type the following atom: ATOM 797 QG2 ILE 49 7.052 -1.265 -5.021 1.00 0.00 Didn't type the following atom: ATOM 798 QD1 ILE 49 7.543 -0.357 -7.710 1.00 0.00 Didn't type the following atom: ATOM 834 QB LEU 51 6.152 -2.478 1.002 1.00 0.00 Didn't type the following atom: ATOM 835 QD1 LEU 51 6.205 -4.016 4.009 1.00 0.00 Didn't type the following atom: ATOM 836 QD2 LEU 51 3.809 -3.140 2.252 1.00 0.00 Didn't type the following atom: ATOM 837 QQD LEU 51 5.127 -3.420 3.045 1.00 0.00 Didn't type the following atom: ATOM 942 QE LYS 56 10.905 8.197 2.467 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1bus-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bus-m2.pdb ############========== now at pdbs/nmr/1bus-m2.pdb 202 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 39 to CSS because of disulfide -------- ------- changing CYS 57 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 1031 QG2 VAL 5 -2.243 -6.067 -4.807 1.00 0.00 Didn't type the following atom: ATOM 1032 QQG VAL 5 -1.761 -6.238 -3.337 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1058 O CSS 7 8.261 -6.339 0.219 1.00 12.51 ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1059 CB CSS 7 5.954 -6.300 1.791 1.00 10.46 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1058 O CSS 7 8.261 -6.339 0.219 1.00 12.51 ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1526 QB LYS 35 3.740 0.770 -2.444 1.00 10.32 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 Didn't type the following atom: ATOM 1090 QG GLU 9 6.602 -1.189 -1.240 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1099 CB PHE 10 9.003 -2.708 1.818 1.00 5.36 ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1097 C PHE 10 11.140 -3.800 0.865 1.00 0.00 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1099 CB PHE 10 9.003 -2.708 1.818 1.00 5.36 ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1097 C PHE 10 11.140 -3.800 0.865 1.00 0.00 ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1102 CD2 PHE 10 6.831 -1.487 1.332 1.00 0.70 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1102 CD2 PHE 10 6.831 -1.487 1.332 1.00 0.70 ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1100 CG PHE 10 8.165 -1.448 1.536 1.00 0.00 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 Didn't type the following atom: ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 Didn't type the following atom: ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1204 C VAL 15 12.129 2.854 -0.221 1.00 0.00 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1099 CB PHE 10 9.003 -2.708 1.818 1.00 5.36 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1152 QB ASP 12 15.425 -1.879 2.926 1.00 21.77 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1177 C LYS 14 14.842 2.350 -2.267 1.00 0.03 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1178 O LYS 14 14.737 3.439 -2.831 1.00 11.88 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1176 CA LYS 14 16.187 1.602 -2.244 1.00 7.00 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1189 QE LYS 14 14.964 4.078 -5.551 1.00 20.73 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1189 QE LYS 14 14.964 4.078 -5.551 1.00 20.73 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1178 O LYS 14 14.737 3.439 -2.831 1.00 11.88 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1221 N TYR 16 12.392 4.141 -0.034 1.00 1.15 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1205 O VAL 15 11.608 2.129 0.629 1.00 0.34 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 Didn't type the following atom: ATOM 1212 QG1 VAL 15 9.782 2.032 -2.282 1.00 0.00 Didn't type the following atom: ATOM 1213 QG2 VAL 15 12.081 0.484 -3.718 1.00 0.00 Didn't type the following atom: ATOM 1214 QQG VAL 15 10.913 1.236 -3.006 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1203 CA VAL 15 12.518 2.312 -1.592 1.00 0.00 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1256 N THR 18 8.717 8.654 0.685 1.00 0.00 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1228 CD2 TYR 16 12.948 8.198 1.936 1.00 17.25 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1225 CB TYR 16 13.241 5.746 1.490 1.00 14.90 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1231 CZ TYR 16 12.462 9.058 4.122 1.00 0.00 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1231 CZ TYR 16 12.462 9.058 4.122 1.00 0.00 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1229 CE1 TYR 16 12.466 7.810 4.659 1.00 37.70 ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1235 QB TYR 16 13.825 5.660 1.218 1.00 0.00 ATOM 1224 O TYR 16 10.366 5.844 -0.084 1.00 5.13 ATOM 1236 QB TYR 16 13.825 5.660 1.218 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1380 N CSS 25 -6.668 1.664 -3.034 1.00 0.00 ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1370 CE1 HIS 24 -1.188 2.502 -2.031 1.00 0.00 ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1371 NE2 HIS 24 -0.373 2.280 -3.109 1.00 0.00 ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1392 N GLY 26 -7.025 0.068 0.129 1.00 0.00 ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 Didn't type the following atom: ATOM 1388 QB CSS 25 -9.328 0.779 -2.152 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1394 C GLY 26 -7.031 -1.221 2.271 1.00 0.00 ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 Didn't type the following atom: ATOM 1397 QA GLY 26 -6.064 -1.456 0.605 1.00 0.00 Didn't type the following atom: ATOM 1408 QB SER 27 -10.138 0.780 2.750 1.00 0.00 Didn't type the following atom: ATOM 1463 QG2 THR 31 -7.058 6.652 -2.112 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1470 C TYR 32 -3.601 5.081 -0.033 1.00 0.00 ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1475 CD2 TYR 32 -5.224 1.894 3.295 1.00 0.00 ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1473 CG TYR 32 -4.307 2.751 2.727 1.00 0.00 ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1473 CG TYR 32 -4.307 2.751 2.727 1.00 0.00 ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 Didn't type the following atom: ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 Didn't type the following atom: ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1565 N PHE 38 0.587 1.989 2.743 1.00 0.00 ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 Didn't type the following atom: ATOM 1509 QB ASN 34 3.369 5.478 -0.823 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1517 C LYS 35 3.514 1.732 0.531 1.00 0.00 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1544 C CSS 36 3.419 2.814 3.255 1.00 0.00 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1515 N LYS 35 2.669 3.101 -1.294 1.00 0.00 ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 Didn't type the following atom: ATOM 1527 QG LYS 35 5.841 1.000 -1.434 1.00 0.00 Didn't type the following atom: ATOM 1529 QE LYS 35 7.015 3.191 -0.572 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1569 CB PHE 38 0.025 0.603 0.901 1.00 0.00 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1569 CB PHE 38 0.025 0.603 0.901 1.00 0.00 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1569 CB PHE 38 0.025 0.603 0.901 1.00 0.00 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1570 CG PHE 38 -1.202 -0.031 0.248 1.00 0.00 ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1482 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 ATOM 1575 CZ PHE 38 -3.410 -1.190 -0.948 1.00 0.00 ATOM 1483 QB TYR 32 -4.091 2.494 0.786 1.00 0.00 Didn't type the following atom: ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 Didn't type the following atom: ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1593 QB CSS 39 3.689 -2.430 1.856 1.00 0.00 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1580 QB PHE 38 0.555 0.792 0.578 1.00 0.00 ATOM 1086 OE2 GLU 9 4.093 -1.893 -1.591 1.00 6.24 ATOM 1579 QB PHE 38 0.555 0.792 0.578 1.00 0.00 Didn't type the following atom: ATOM 1608 QB LYS 40 3.839 1.520 6.224 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1664 QB MET 43 3.812 -3.557 8.122 1.00 1.03 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 Didn't type the following atom: ATOM 1631 QB ALA 41 -1.776 0.581 6.948 1.00 0.00 Didn't type the following atom: ATOM 1646 QG2 VAL 42 -2.169 -3.921 4.045 1.00 0.00 Didn't type the following atom: ATOM 1647 QQG VAL 42 -1.418 -5.118 4.714 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1060 SG CSS 7 5.729 -4.710 2.678 1.00 2.19 ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 1109 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 ATOM 1665 QG MET 43 4.902 -4.368 10.017 1.00 16.59 ATOM 1110 QB PHE 10 8.949 -3.105 2.322 1.00 0.00 Didn't type the following atom: ATOM 1706 QB SER 45 -2.499 -4.421 8.879 1.00 0.00 Didn't type the following atom: ATOM 1764 QG1 ILE 49 -5.470 -3.917 7.381 1.00 0.00 Didn't type the following atom: ATOM 1765 QG2 ILE 49 -6.466 -1.030 6.053 1.00 0.00 Didn't type the following atom: ATOM 1766 QD1 ILE 49 -4.790 -1.813 8.077 1.00 0.00 Didn't type the following atom: ATOM 1803 QD1 LEU 51 -4.761 -3.265 -3.637 1.00 0.00 Didn't type the following atom: ATOM 1804 QD2 LEU 51 -4.992 -4.240 -0.655 1.00 0.00 Didn't type the following atom: ATOM 1805 QQD LEU 51 -4.861 -3.754 -2.145 1.00 0.00 Didn't type the following atom: ATOM 1825 QB LYS 52 -11.447 -0.767 -1.093 1.00 0.00 Didn't type the following atom: ATOM 1826 QG LYS 52 -13.342 0.002 -2.359 1.00 0.00 Didn't type the following atom: ATOM 1828 QE LYS 52 -13.166 -2.532 -0.198 1.00 0.00 Didn't type the following atom: ATOM 1856 QB HIS 53 -11.356 2.506 -5.713 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1bus-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bus-m3.pdb ############========== now at pdbs/nmr/1bus-m3.pdb 203 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 39 to CSS because of disulfide -------- ------- changing CYS 57 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 1998 QG1 VAL 5 0.664 5.517 -2.020 1.00 0.00 Didn't type the following atom: ATOM 1999 QG2 VAL 5 2.763 7.337 -3.435 1.00 0.00 Didn't type the following atom: ATOM 2000 QQG VAL 5 1.732 6.432 -2.698 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2014 OD2 ASP 6 -6.828 7.818 -3.856 1.00 11.70 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2010 O ASP 6 -5.110 5.458 -3.373 1.00 3.67 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2026 O CSS 7 -6.061 3.865 1.115 1.00 1.64 ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2025 C CSS 7 -5.740 4.724 0.292 1.00 0.00 ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2497 QE LYS 35 -3.616 1.109 -3.782 1.00 2.39 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2047 CA GLU 9 -10.018 6.352 -1.206 1.00 2.06 ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2083 N LYS 11 -10.160 2.454 0.471 1.00 0.00 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2086 O LYS 11 -12.660 0.290 1.077 1.00 1.21 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2070 CD2 PHE 10 -7.506 2.239 -4.338 1.00 11.85 ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2068 CG PHE 10 -7.508 1.509 -3.192 1.00 0.00 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2068 CG PHE 10 -7.508 1.509 -3.192 1.00 0.00 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 Didn't type the following atom: ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 Didn't type the following atom: ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2094 QB LYS 11 -10.437 3.256 2.835 1.00 5.93 ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 Didn't type the following atom: ATOM 2180 QG1 VAL 15 -10.960 -2.818 -2.289 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2194 CG TYR 16 -13.520 -7.073 2.150 1.00 0.00 ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2191 C TYR 16 -10.103 -5.992 0.684 1.00 0.00 ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2192 O TYR 16 -9.874 -5.464 -0.404 1.00 2.48 ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2195 CD1 TYR 16 -14.001 -6.573 3.344 1.00 28.02 ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2197 CE1 TYR 16 -15.412 -6.625 3.628 1.00 24.73 ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2199 CZ TYR 16 -16.240 -7.173 2.701 1.00 0.00 ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2215 O CSS 17 -7.561 -9.513 0.456 1.00 19.72 ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2214 C CSS 17 -8.182 -8.533 0.055 1.00 0.00 ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2515 SG CSS 36 -5.875 -4.358 1.970 1.00 1.37 ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2230 CG2 THR 18 -11.758 -9.872 -1.032 1.00 66.91 ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2230 CG2 THR 18 -11.758 -9.872 -1.032 1.00 66.91 ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2234 QG2 THR 18 -11.979 -9.883 -0.735 1.00 0.00 ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2204 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 ATOM 2203 QB TYR 16 -11.665 -7.570 1.870 1.00 0.00 write_pdb_record(): atom == NULL Didn't type the following atom: ATOM 2279 QB GLU 20 -3.869 -7.511 -1.497 1.00 0.00 Didn't type the following atom: ATOM 2280 QG GLU 20 -2.330 -8.800 -2.854 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2351 O CSS 25 5.335 -0.791 -1.512 1.00 0.00 ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2333 O HIS 24 5.413 -3.547 -1.788 1.00 0.00 ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2484 CA LYS 35 -1.041 -2.567 -1.408 1.00 0.00 ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2350 C CSS 25 6.478 -0.858 -1.086 1.00 0.00 ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2361 CA GLY 26 6.141 0.812 0.672 1.00 0.00 ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 Didn't type the following atom: ATOM 2356 QB CSS 25 8.908 -0.447 -1.971 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2360 N GLY 26 6.964 -0.156 -0.072 1.00 0.00 ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2368 N SER 27 7.400 0.449 2.696 1.00 0.00 ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 Didn't type the following atom: ATOM 2365 QA GLY 26 5.852 1.269 0.429 1.00 0.00 Didn't type the following atom: ATOM 2376 QB SER 27 9.267 -0.991 4.246 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2360 N GLY 26 6.964 -0.156 -0.072 1.00 0.00 ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2422 CA THR 31 9.240 -4.537 0.262 1.00 0.00 ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2440 CB TYR 32 4.807 -3.713 1.276 1.00 0.00 ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2459 N GLY 33 3.693 -6.516 0.636 1.00 4.13 ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2443 CD2 TYR 32 5.093 -3.356 3.760 1.00 2.25 ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2440 CB TYR 32 4.807 -3.713 1.276 1.00 0.00 ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2363 O GLY 26 5.178 -0.034 2.648 1.00 0.00 ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2333 O HIS 24 5.413 -3.547 -1.788 1.00 0.00 ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2333 O HIS 24 5.413 -3.547 -1.788 1.00 0.00 ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2469 C ASN 34 -0.753 -4.687 -0.303 1.00 0.00 ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 Didn't type the following atom: ATOM 2477 QB ASN 34 -2.434 -6.371 0.384 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2540 CD2 PHE 38 1.978 -0.079 0.043 1.00 0.00 ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 Didn't type the following atom: ATOM 2494 QB LYS 35 -1.484 -2.235 -3.313 1.00 0.00 Didn't type the following atom: ATOM 2495 QG LYS 35 -0.866 -0.101 -2.194 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2077 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 ATOM 2069 CD1 PHE 10 -7.168 0.194 -3.236 1.00 0.01 ATOM 2078 QB PHE 10 -7.472 2.184 -1.358 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2523 CA ALA 37 -2.177 -3.965 3.515 1.00 0.00 ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2537 CB PHE 38 1.688 -1.586 1.980 1.00 0.00 ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2540 CD2 PHE 38 1.978 -0.079 0.043 1.00 0.00 ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2548 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 ATOM 2537 CB PHE 38 1.688 -1.586 1.980 1.00 0.00 ATOM 2547 QB PHE 38 1.876 -2.136 1.686 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2538 CG PHE 38 2.096 -0.234 1.395 1.00 0.00 ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 2451 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 ATOM 2538 CG PHE 38 2.096 -0.234 1.395 1.00 0.00 ATOM 2450 QB TYR 32 4.719 -3.210 0.880 1.00 0.00 Didn't type the following atom: ATOM 2576 QB LYS 40 -5.038 -1.041 5.414 1.00 0.00 Didn't type the following atom: ATOM 2613 QG1 VAL 42 4.655 1.870 7.608 1.00 0.00 Didn't type the following atom: ATOM 2614 QG2 VAL 42 3.402 -0.605 6.337 1.00 0.00 Didn't type the following atom: ATOM 2615 QQG VAL 42 4.043 0.761 6.735 1.00 0.00 Didn't type the following atom: ATOM 2732 QG1 ILE 49 3.345 4.326 6.520 1.00 0.00 Didn't type the following atom: ATOM 2733 QG2 ILE 49 4.735 2.423 4.234 1.00 0.00 Didn't type the following atom: ATOM 2734 QD1 ILE 49 1.886 4.070 4.709 1.00 0.00 Didn't type the following atom: ATOM 2771 QD1 LEU 51 11.018 1.402 -2.564 1.00 0.00 Didn't type the following atom: ATOM 2773 QQD LEU 51 10.353 2.675 -3.200 1.00 0.00 Didn't type the following atom: ATOM 2793 QB LYS 52 5.259 1.818 -1.456 1.00 0.00 Didn't type the following atom: ATOM 2824 QB HIS 53 10.044 1.893 -5.889 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1bus-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bus-m4.pdb ############========== now at pdbs/nmr/1bus-m4.pdb 204 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 39 to CSS because of disulfide -------- ------- changing CYS 57 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 2966 QG1 VAL 5 -1.018 3.694 -3.032 1.00 0.00 Didn't type the following atom: ATOM 2968 QQG VAL 5 0.060 4.208 -4.038 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 2978 O ASP 6 -3.757 4.699 -0.308 1.00 0.24 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3529 QB CSS 39 -3.442 2.135 2.122 1.00 0.00 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 2977 C ASP 6 -3.902 5.902 -0.131 1.00 0.61 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 2979 CB ASP 6 -4.800 7.590 -1.637 1.00 1.97 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 2981 OD1 ASP 6 -5.783 6.578 -3.615 1.00 11.06 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 2977 C ASP 6 -3.902 5.902 -0.131 1.00 0.61 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 2978 O ASP 6 -3.757 4.699 -0.308 1.00 0.24 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3016 C GLU 9 -9.186 6.773 -1.240 1.00 0.00 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3032 CA PHE 10 -9.259 4.372 -0.828 1.00 0.11 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3036 CG PHE 10 -8.009 2.819 -2.495 1.00 0.00 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3035 CB PHE 10 -7.964 3.645 -1.208 1.00 0.08 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3039 CE1 PHE 10 -7.287 2.457 -4.764 1.00 33.85 ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 Didn't type the following atom: ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 Didn't type the following atom: ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3123 QG LYS 14 -15.537 -5.124 -2.878 1.00 12.27 ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3113 C LYS 14 -14.830 -3.247 -0.252 1.00 0.00 ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3104 QD PRO 13 -15.147 1.349 -2.833 1.00 21.89 ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3114 O LYS 14 -14.757 -4.442 0.051 1.00 0.72 ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3123 QG LYS 14 -15.537 -5.124 -2.878 1.00 12.27 ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3158 CA TYR 16 -10.682 -5.506 -0.657 1.00 0.58 ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 Didn't type the following atom: ATOM 3150 QQG VAL 15 -12.493 -1.663 2.816 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3161 CB TYR 16 -11.064 -5.897 -2.092 1.00 5.25 ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3164 CD2 TYR 16 -9.796 -4.069 -3.248 1.00 10.09 ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3161 CB TYR 16 -11.064 -5.897 -2.092 1.00 5.25 ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 Didn't type the following atom: ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 Didn't type the following atom: ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3158 CA TYR 16 -10.682 -5.506 -0.657 1.00 0.58 ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3221 QG ARG 19 -9.552 -9.363 -5.290 1.00 11.27 ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3222 QD ARG 19 -9.225 -11.048 -6.971 1.00 16.30 ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3172 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 ATOM 3214 NE ARG 19 -9.113 -12.149 -5.396 1.00 8.00 ATOM 3171 QB TYR 16 -11.598 -6.236 -2.234 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3300 C HIS 24 5.876 -3.047 -2.983 1.00 0.00 ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3306 CE1 HIS 24 1.539 -2.777 -1.464 1.00 0.00 ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3304 ND1 HIS 24 2.699 -2.458 -2.010 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3305 CD2 HIS 24 1.208 -2.623 -3.619 1.00 9.93 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3319 O CSS 25 6.387 -0.358 -1.253 1.00 0.00 ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 Didn't type the following atom: ATOM 3324 QB CSS 25 9.443 -1.308 -3.054 1.00 0.00 Didn't type the following atom: ATOM 3333 QA GLY 26 7.397 -0.092 1.458 1.00 0.00 Didn't type the following atom: ATOM 3399 QG2 THR 31 8.223 -6.418 -1.284 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3404 N TYR 32 5.988 -4.176 0.673 1.00 0.00 ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3427 N GLY 33 2.707 -5.742 0.659 1.00 5.15 ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3411 CD2 TYR 32 3.336 -1.247 2.793 1.00 0.17 ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3409 CG TYR 32 4.194 -2.210 2.314 1.00 0.00 ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 Didn't type the following atom: ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 Didn't type the following atom: ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3406 C TYR 32 3.732 -5.187 0.008 1.00 0.00 ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3306 CE1 HIS 24 1.539 -2.777 -1.464 1.00 0.00 ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3438 O ASN 34 -1.759 -4.072 0.448 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3437 C ASN 34 -1.941 -4.446 -0.691 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 Didn't type the following atom: ATOM 3445 QB ASN 34 -3.516 -6.461 -0.255 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3437 C ASN 34 -1.941 -4.446 -0.691 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3480 C CSS 36 -4.283 -2.514 2.237 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3454 O LYS 35 -2.837 -1.000 0.388 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 Didn't type the following atom: ATOM 3465 QE LYS 35 -4.507 1.687 -2.111 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3501 N PHE 38 -1.017 -2.531 2.549 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3507 CD1 PHE 38 0.735 1.269 0.987 1.00 0.00 ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 ATOM 3510 CE2 PHE 38 3.196 0.900 -0.174 1.00 0.00 ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3419 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 ATOM 3505 CB PHE 38 0.285 -1.210 1.084 1.00 0.00 ATOM 3418 QB TYR 32 3.733 -2.550 0.419 1.00 0.00 Didn't type the following atom: ATOM 3515 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 Didn't type the following atom: ATOM 3516 QB PHE 38 0.045 -1.604 0.627 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3481 O CSS 36 -4.193 -1.624 3.083 1.00 0.18 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 3046 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 ATOM 3526 SG CSS 39 -4.720 2.763 3.826 1.00 10.43 ATOM 3045 QB PHE 10 -7.430 3.688 -0.842 1.00 0.00 Didn't type the following atom: ATOM 3582 QG2 VAL 42 2.498 2.414 4.144 1.00 0.00 Didn't type the following atom: ATOM 3583 QQG VAL 42 2.272 3.750 4.905 1.00 0.00 Didn't type the following atom: ATOM 3642 QB SER 45 4.105 1.708 8.628 1.00 0.00 Didn't type the following atom: ATOM 3701 QG2 ILE 49 6.261 2.018 5.282 1.00 0.00 Didn't type the following atom: ATOM 3702 QD1 ILE 49 4.521 4.442 8.456 1.00 0.00 Didn't type the following atom: ATOM 3740 QD2 LEU 51 3.500 2.949 -3.241 1.00 0.00 Didn't type the following atom: ATOM 3741 QQD LEU 51 4.496 3.675 -4.225 1.00 0.00 Didn't type the following atom: ATOM 3761 QB LYS 52 8.832 0.923 -1.608 1.00 0.00 Didn't type the following atom: ATOM 3829 QA GLY 55 6.802 -5.703 -4.924 1.00 0.00 Didn't type the following atom: ATOM 3846 QE LYS 56 9.241 -9.348 -2.954 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1bus-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bus-m5.pdb ############========== now at pdbs/nmr/1bus-m5.pdb 205 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 39 to CSS because of disulfide -------- ------- changing CYS 57 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 3934 QG1 VAL 5 -1.120 3.948 -3.195 1.00 0.00 Didn't type the following atom: ATOM 3936 QQG VAL 5 -0.565 4.100 -4.646 1.00 0.00 Didn't type the following atom: ATOM 3953 QB ASP 6 -4.490 8.619 -1.929 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 3985 O GLU 9 -10.118 6.412 -2.401 1.00 22.36 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 3984 C GLU 9 -9.076 6.408 -1.743 1.00 0.00 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 3984 C GLU 9 -9.076 6.408 -1.743 1.00 0.00 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 3984 C GLU 9 -9.076 6.408 -1.743 1.00 0.00 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 3999 N PHE 10 -8.533 5.326 -1.208 1.00 0.00 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4000 CA PHE 10 -9.159 4.019 -1.374 1.00 0.00 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4004 CG PHE 10 -7.784 2.243 -0.094 1.00 0.00 ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 Didn't type the following atom: ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 Didn't type the following atom: ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4052 OD1 ASP 12 -13.388 4.519 -4.268 1.00 41.15 ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4112 CG2 VAL 15 -11.555 -2.241 -4.503 1.00 59.68 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4005 CD1 PHE 10 -7.711 0.888 -0.127 1.00 0.18 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4118 QQG VAL 15 -10.570 -2.523 -3.737 1.00 0.00 ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4116 QG1 VAL 15 -9.536 -2.820 -2.615 1.00 0.00 ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4129 CB TYR 16 -11.100 -7.604 -0.306 1.00 6.98 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4126 CA TYR 16 -10.872 -6.111 -0.084 1.00 0.00 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4116 QG1 VAL 15 -9.536 -2.820 -2.615 1.00 0.00 ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4132 CD2 TYR 16 -11.500 -9.766 0.905 1.00 19.40 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4129 CB TYR 16 -11.100 -7.604 -0.306 1.00 6.98 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 Didn't type the following atom: ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 Didn't type the following atom: ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4127 C TYR 16 -9.383 -5.832 0.135 1.00 0.00 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4151 O CSS 17 -7.307 -8.809 1.088 1.00 0.00 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4211 OE GLU 20 -8.366 -7.875 -4.335 1.00 3.25 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4212 OE2 GLU 20 -8.911 -6.689 -6.147 1.00 22.11 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4212 OE2 GLU 20 -8.911 -6.689 -6.147 1.00 22.11 ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4210 CD GLU 20 -8.455 -7.747 -5.564 1.00 0.53 ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4139 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 ATOM 4210 CD GLU 20 -8.455 -7.747 -5.564 1.00 0.53 ATOM 4140 QB TYR 16 -11.000 -7.889 -0.880 1.00 0.00 Didn't type the following atom: ATOM 4229 QB SER 21 -4.346 -3.995 -3.701 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4268 C HIS 24 6.086 -3.131 -2.730 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4274 CE1 HIS 24 1.607 -2.413 -1.472 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4275 NE2 HIS 24 0.822 -2.064 -2.529 1.00 0.00 ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4272 ND1 HIS 24 2.865 -2.462 -1.881 1.00 0.00 ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4273 CD2 HIS 24 1.586 -1.988 -3.612 1.00 0.16 ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 Didn't type the following atom: ATOM 4281 QB HIS 24 4.327 -1.397 -4.295 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4287 O CSS 25 7.395 -0.310 -1.340 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4286 C CSS 25 7.879 -1.365 -0.936 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 Didn't type the following atom: ATOM 4292 QB CSS 25 9.864 -2.477 -3.068 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4286 C CSS 25 7.879 -1.365 -0.936 1.00 0.00 ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4296 N GLY 26 8.111 -1.654 0.336 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4395 N GLY 33 2.567 -6.055 0.691 1.00 4.50 ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4373 CA TYR 32 4.663 -4.918 1.014 1.00 0.55 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4377 CG TYR 32 4.477 -2.840 2.484 1.00 0.00 ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 Didn't type the following atom: ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 Didn't type the following atom: ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4404 CA ASN 34 -1.368 -4.996 -1.783 1.00 0.00 ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 Didn't type the following atom: ATOM 4413 QB ASN 34 -3.327 -5.339 -1.628 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4421 C LYS 35 -3.386 -1.388 -0.223 1.00 0.00 ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4489 N CSS 39 -1.681 0.649 2.763 1.00 0.00 ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4432 QD LYS 35 -4.209 1.808 -3.641 1.00 21.35 ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 3929 CG1 VAL 5 -0.978 4.187 -3.432 1.00 4.88 ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 Didn't type the following atom: ATOM 4431 QG LYS 35 -2.261 0.469 -3.508 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4425 CD LYS 35 -3.833 1.592 -3.159 1.00 1.14 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4014 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 ATOM 4425 CD LYS 35 -3.833 1.592 -3.159 1.00 1.14 ATOM 4013 QB PHE 10 -7.610 2.933 -1.907 1.00 0.00 Didn't type the following atom: ATOM 4454 QB CSS 36 -6.303 -3.776 0.840 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4473 CB PHE 38 0.175 -0.778 1.019 1.00 0.00 ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4479 CZ PHE 38 3.375 2.091 0.729 1.00 0.00 ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 ATOM 4473 CB PHE 38 0.175 -0.778 1.019 1.00 0.00 ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 4387 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 ATOM 4378 CD1 TYR 32 3.375 -2.191 2.998 1.00 1.84 ATOM 4386 QB TYR 32 4.381 -3.027 0.542 1.00 0.00 Didn't type the following atom: ATOM 4483 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 Didn't type the following atom: ATOM 4484 QB PHE 38 -0.146 -1.001 0.502 1.00 0.00 Didn't type the following atom: ATOM 4497 QB CSS 39 -3.511 2.483 2.116 1.00 0.00 Didn't type the following atom: ATOM 4549 QG1 VAL 42 1.299 5.151 5.509 1.00 0.00 Didn't type the following atom: ATOM 4550 QG2 VAL 42 2.201 2.432 4.276 1.00 0.00 Didn't type the following atom: ATOM 4551 QQG VAL 42 1.785 3.776 4.955 1.00 0.00 Didn't type the following atom: ATOM 4586 QB LYS 44 -0.994 1.291 12.795 1.00 0.00 Didn't type the following atom: ATOM 4610 QB SER 45 3.491 2.534 9.363 1.00 0.00 Didn't type the following atom: ATOM 4669 QG2 ILE 49 6.332 1.211 5.832 1.00 0.00 Didn't type the following atom: ATOM 4670 QD1 ILE 49 4.129 4.622 7.641 1.00 0.00 Didn't type the following atom: ATOM 4706 QB LEU 51 4.559 1.852 -1.726 1.00 0.00 Didn't type the following atom: ATOM 4707 QD1 LEU 51 5.361 1.529 -4.789 1.00 0.00 Didn't type the following atom: ATOM 4708 QD2 LEU 51 2.708 2.779 -3.683 1.00 0.00 Didn't type the following atom: ATOM 4709 QQD LEU 51 4.040 2.124 -4.191 1.00 0.00 Didn't type the following atom: ATOM 4729 QB LYS 52 10.674 2.733 -3.465 1.00 0.00 Didn't type the following atom: ATOM 4732 QE LYS 52 9.568 5.008 -0.227 1.00 0.00 Didn't type the following atom: ATOM 4835 QB CSS 57 11.454 -4.056 -0.332 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m1.pdb ############========== now at pdbs/nmr/1bw3-m1.pdb 206 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m10.pdb ############========== now at pdbs/nmr/1bw3-m10.pdb 207 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m11.pdb ############========== now at pdbs/nmr/1bw3-m11.pdb 208 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m12.pdb ############========== now at pdbs/nmr/1bw3-m12.pdb 209 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m13.pdb ############========== now at pdbs/nmr/1bw3-m13.pdb 210 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m14.pdb ############========== now at pdbs/nmr/1bw3-m14.pdb 211 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m15.pdb ############========== now at pdbs/nmr/1bw3-m15.pdb 212 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m16.pdb ############========== now at pdbs/nmr/1bw3-m16.pdb 213 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m17.pdb ############========== now at pdbs/nmr/1bw3-m17.pdb 214 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m18.pdb ############========== now at pdbs/nmr/1bw3-m18.pdb 215 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m19.pdb ############========== now at pdbs/nmr/1bw3-m19.pdb 216 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m2.pdb ############========== now at pdbs/nmr/1bw3-m2.pdb 217 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m20.pdb ############========== now at pdbs/nmr/1bw3-m20.pdb 218 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m3.pdb ############========== now at pdbs/nmr/1bw3-m3.pdb 219 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m4.pdb ############========== now at pdbs/nmr/1bw3-m4.pdb 220 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m5.pdb ############========== now at pdbs/nmr/1bw3-m5.pdb 221 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m6.pdb ############========== now at pdbs/nmr/1bw3-m6.pdb 222 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m7.pdb ############========== now at pdbs/nmr/1bw3-m7.pdb 223 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m8.pdb ############========== now at pdbs/nmr/1bw3-m8.pdb 224 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw3-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw3-m9.pdb ############========== now at pdbs/nmr/1bw3-m9.pdb 225 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m1.pdb ############========== now at pdbs/nmr/1bw4-m1.pdb 226 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m10.pdb ############========== now at pdbs/nmr/1bw4-m10.pdb 227 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m11.pdb ############========== now at pdbs/nmr/1bw4-m11.pdb 228 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m12.pdb ############========== now at pdbs/nmr/1bw4-m12.pdb 229 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m13.pdb ############========== now at pdbs/nmr/1bw4-m13.pdb 230 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m14.pdb ############========== now at pdbs/nmr/1bw4-m14.pdb 231 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m15.pdb ############========== now at pdbs/nmr/1bw4-m15.pdb 232 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m16.pdb ############========== now at pdbs/nmr/1bw4-m16.pdb 233 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m17.pdb ############========== now at pdbs/nmr/1bw4-m17.pdb 234 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m18.pdb ############========== now at pdbs/nmr/1bw4-m18.pdb 235 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m19.pdb ############========== now at pdbs/nmr/1bw4-m19.pdb 236 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m2.pdb ############========== now at pdbs/nmr/1bw4-m2.pdb 237 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m20.pdb ############========== now at pdbs/nmr/1bw4-m20.pdb 238 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m3.pdb ############========== now at pdbs/nmr/1bw4-m3.pdb 239 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m4.pdb ############========== now at pdbs/nmr/1bw4-m4.pdb 240 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m5.pdb ############========== now at pdbs/nmr/1bw4-m5.pdb 241 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m6.pdb ############========== now at pdbs/nmr/1bw4-m6.pdb 242 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m7.pdb ############========== now at pdbs/nmr/1bw4-m7.pdb 243 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m8.pdb ############========== now at pdbs/nmr/1bw4-m8.pdb 244 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1bw4-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1bw4-m9.pdb ############========== now at pdbs/nmr/1bw4-m9.pdb 245 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m1.pdb ############========== now at pdbs/nmr/1cdb-m1.pdb 246 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m10.pdb ############========== now at pdbs/nmr/1cdb-m10.pdb 247 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m11.pdb ############========== now at pdbs/nmr/1cdb-m11.pdb 248 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m12.pdb ############========== now at pdbs/nmr/1cdb-m12.pdb 249 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m13.pdb ############========== now at pdbs/nmr/1cdb-m13.pdb 250 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m14.pdb ############========== now at pdbs/nmr/1cdb-m14.pdb 251 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m15.pdb ############========== now at pdbs/nmr/1cdb-m15.pdb 252 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m16.pdb ############========== now at pdbs/nmr/1cdb-m16.pdb 253 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m17.pdb ############========== now at pdbs/nmr/1cdb-m17.pdb 254 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m18.pdb ############========== now at pdbs/nmr/1cdb-m18.pdb 255 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m2.pdb ############========== now at pdbs/nmr/1cdb-m2.pdb 256 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m3.pdb ############========== now at pdbs/nmr/1cdb-m3.pdb 257 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m4.pdb ############========== now at pdbs/nmr/1cdb-m4.pdb 258 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m5.pdb ############========== now at pdbs/nmr/1cdb-m5.pdb 259 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m6.pdb ############========== now at pdbs/nmr/1cdb-m6.pdb 260 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m7.pdb ############========== now at pdbs/nmr/1cdb-m7.pdb 261 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m8.pdb ############========== now at pdbs/nmr/1cdb-m8.pdb 262 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdb-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdb-m9.pdb ############========== now at pdbs/nmr/1cdb-m9.pdb 263 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m1.pdb ############========== now at pdbs/nmr/1cdn-m1.pdb 264 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m10.pdb ############========== now at pdbs/nmr/1cdn-m10.pdb 265 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m11.pdb ############========== now at pdbs/nmr/1cdn-m11.pdb 266 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m12.pdb ############========== now at pdbs/nmr/1cdn-m12.pdb 267 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m13.pdb ############========== now at pdbs/nmr/1cdn-m13.pdb 268 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m14.pdb ############========== now at pdbs/nmr/1cdn-m14.pdb 269 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m15.pdb ############========== now at pdbs/nmr/1cdn-m15.pdb 270 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m16.pdb ############========== now at pdbs/nmr/1cdn-m16.pdb 271 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m17.pdb ############========== now at pdbs/nmr/1cdn-m17.pdb 272 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m18.pdb ############========== now at pdbs/nmr/1cdn-m18.pdb 273 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 21519 OXT GLN 75 -0.756 -9.604 -13.913 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m19.pdb ############========== now at pdbs/nmr/1cdn-m19.pdb 274 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m2.pdb ############========== now at pdbs/nmr/1cdn-m2.pdb 275 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m20.pdb ############========== now at pdbs/nmr/1cdn-m20.pdb 276 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 23911 OXT GLN 75 -0.685 -10.332 -12.893 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m21.pdb ############========== now at pdbs/nmr/1cdn-m21.pdb 277 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m22.pdb ############========== now at pdbs/nmr/1cdn-m22.pdb 278 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m23.pdb ############========== now at pdbs/nmr/1cdn-m23.pdb 279 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m24.pdb ############========== now at pdbs/nmr/1cdn-m24.pdb 280 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m3.pdb ############========== now at pdbs/nmr/1cdn-m3.pdb 281 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m4.pdb ############========== now at pdbs/nmr/1cdn-m4.pdb 282 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m5.pdb ############========== now at pdbs/nmr/1cdn-m5.pdb 283 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m6.pdb ############========== now at pdbs/nmr/1cdn-m6.pdb 284 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m7.pdb ############========== now at pdbs/nmr/1cdn-m7.pdb 285 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m8.pdb ############========== now at pdbs/nmr/1cdn-m8.pdb 286 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 9559 OXT GLN 75 -7.129 -8.804 -7.233 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1cdn-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cdn-m9.pdb ############========== now at pdbs/nmr/1cdn-m9.pdb 287 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m1.pdb ############========== now at pdbs/nmr/1cis-m1.pdb 288 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m10.pdb ############========== now at pdbs/nmr/1cis-m10.pdb 289 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m11.pdb ############========== now at pdbs/nmr/1cis-m11.pdb 290 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m12.pdb ############========== now at pdbs/nmr/1cis-m12.pdb 291 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m13.pdb ############========== now at pdbs/nmr/1cis-m13.pdb 292 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m14.pdb ############========== now at pdbs/nmr/1cis-m14.pdb 293 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m15.pdb ############========== now at pdbs/nmr/1cis-m15.pdb 294 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 16241 OXT GLY 85 4.007 6.342 -12.029 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m2.pdb ############========== now at pdbs/nmr/1cis-m2.pdb 295 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m3.pdb ############========== now at pdbs/nmr/1cis-m3.pdb 296 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m4.pdb ############========== now at pdbs/nmr/1cis-m4.pdb 297 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m5.pdb ############========== now at pdbs/nmr/1cis-m5.pdb 298 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 5411 OXT GLY 85 3.885 7.435 -13.641 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m6.pdb ############========== now at pdbs/nmr/1cis-m6.pdb 299 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m7.pdb ############========== now at pdbs/nmr/1cis-m7.pdb 300 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m8.pdb ############========== now at pdbs/nmr/1cis-m8.pdb 301 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1cis-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1cis-m9.pdb ############========== now at pdbs/nmr/1cis-m9.pdb 302 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m1.pdb ############========== now at pdbs/nmr/1clb-m1.pdb 303 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m10.pdb ############========== now at pdbs/nmr/1clb-m10.pdb 304 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m11.pdb ############========== now at pdbs/nmr/1clb-m11.pdb 305 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m12.pdb ############========== now at pdbs/nmr/1clb-m12.pdb 306 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m13.pdb ############========== now at pdbs/nmr/1clb-m13.pdb 307 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m14.pdb ############========== now at pdbs/nmr/1clb-m14.pdb 308 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m15.pdb ############========== now at pdbs/nmr/1clb-m15.pdb 309 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m16.pdb ############========== now at pdbs/nmr/1clb-m16.pdb 310 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m17.pdb ############========== now at pdbs/nmr/1clb-m17.pdb 311 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m18.pdb ############========== now at pdbs/nmr/1clb-m18.pdb 312 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m19.pdb ############========== now at pdbs/nmr/1clb-m19.pdb 313 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m2.pdb ############========== now at pdbs/nmr/1clb-m2.pdb 314 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m20.pdb ############========== now at pdbs/nmr/1clb-m20.pdb 315 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m21.pdb ############========== now at pdbs/nmr/1clb-m21.pdb 316 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m22.pdb ############========== now at pdbs/nmr/1clb-m22.pdb 317 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m23.pdb ############========== now at pdbs/nmr/1clb-m23.pdb 318 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m24.pdb ############========== now at pdbs/nmr/1clb-m24.pdb 319 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m25.pdb ############========== now at pdbs/nmr/1clb-m25.pdb 320 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m26.pdb ############========== now at pdbs/nmr/1clb-m26.pdb 321 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m27.pdb ############========== now at pdbs/nmr/1clb-m27.pdb 322 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m28.pdb ############========== now at pdbs/nmr/1clb-m28.pdb 323 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m29.pdb ############========== now at pdbs/nmr/1clb-m29.pdb 324 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m3.pdb ############========== now at pdbs/nmr/1clb-m3.pdb 325 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m30.pdb ############========== now at pdbs/nmr/1clb-m30.pdb 326 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m31.pdb ############========== now at pdbs/nmr/1clb-m31.pdb 327 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m32.pdb ############========== now at pdbs/nmr/1clb-m32.pdb 328 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m33.pdb ############========== now at pdbs/nmr/1clb-m33.pdb 329 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m4.pdb ############========== now at pdbs/nmr/1clb-m4.pdb 330 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m5.pdb ############========== now at pdbs/nmr/1clb-m5.pdb 331 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m6.pdb ############========== now at pdbs/nmr/1clb-m6.pdb 332 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m7.pdb ############========== now at pdbs/nmr/1clb-m7.pdb 333 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m8.pdb ############========== now at pdbs/nmr/1clb-m8.pdb 334 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1clb-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1clb-m9.pdb ############========== now at pdbs/nmr/1clb-m9.pdb 335 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m1.pdb ############========== now at pdbs/nmr/1crp-m1.pdb 336 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m10.pdb ############========== now at pdbs/nmr/1crp-m10.pdb 337 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m11.pdb ############========== now at pdbs/nmr/1crp-m11.pdb 338 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m12.pdb ############========== now at pdbs/nmr/1crp-m12.pdb 339 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m13.pdb ############========== now at pdbs/nmr/1crp-m13.pdb 340 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m14.pdb ############========== now at pdbs/nmr/1crp-m14.pdb 341 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m15.pdb ############========== now at pdbs/nmr/1crp-m15.pdb 342 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m16.pdb ############========== now at pdbs/nmr/1crp-m16.pdb 343 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m17.pdb ############========== now at pdbs/nmr/1crp-m17.pdb 344 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m18.pdb ############========== now at pdbs/nmr/1crp-m18.pdb 345 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m19.pdb ############========== now at pdbs/nmr/1crp-m19.pdb 346 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m2.pdb ############========== now at pdbs/nmr/1crp-m2.pdb 347 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m20.pdb ############========== now at pdbs/nmr/1crp-m20.pdb 348 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m3.pdb ############========== now at pdbs/nmr/1crp-m3.pdb 349 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m4.pdb ############========== now at pdbs/nmr/1crp-m4.pdb 350 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m5.pdb ############========== now at pdbs/nmr/1crp-m5.pdb 351 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m6.pdb ############========== now at pdbs/nmr/1crp-m6.pdb 352 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m7.pdb ############========== now at pdbs/nmr/1crp-m7.pdb 353 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m8.pdb ############========== now at pdbs/nmr/1crp-m8.pdb 354 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crp-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crp-m9.pdb ############========== now at pdbs/nmr/1crp-m9.pdb 355 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crq-m0.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crq-m0.pdb ############========== now at pdbs/nmr/1crq-m0.pdb 356 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m21.pdb ############========== now at pdbs/nmr/1crr-m21.pdb 357 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m22.pdb ############========== now at pdbs/nmr/1crr-m22.pdb 358 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m23.pdb ############========== now at pdbs/nmr/1crr-m23.pdb 359 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m24.pdb ############========== now at pdbs/nmr/1crr-m24.pdb 360 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m25.pdb ############========== now at pdbs/nmr/1crr-m25.pdb 361 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m26.pdb ############========== now at pdbs/nmr/1crr-m26.pdb 362 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m27.pdb ############========== now at pdbs/nmr/1crr-m27.pdb 363 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m28.pdb ############========== now at pdbs/nmr/1crr-m28.pdb 364 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m29.pdb ############========== now at pdbs/nmr/1crr-m29.pdb 365 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m30.pdb ############========== now at pdbs/nmr/1crr-m30.pdb 366 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m31.pdb ############========== now at pdbs/nmr/1crr-m31.pdb 367 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m32.pdb ############========== now at pdbs/nmr/1crr-m32.pdb 368 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m33.pdb ############========== now at pdbs/nmr/1crr-m33.pdb 369 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m34.pdb ############========== now at pdbs/nmr/1crr-m34.pdb 370 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m35.pdb ############========== now at pdbs/nmr/1crr-m35.pdb 371 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m36.pdb ############========== now at pdbs/nmr/1crr-m36.pdb 372 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m37.pdb ############========== now at pdbs/nmr/1crr-m37.pdb 373 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m38.pdb ############========== now at pdbs/nmr/1crr-m38.pdb 374 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m39.pdb ############========== now at pdbs/nmr/1crr-m39.pdb 375 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1crr-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1crr-m40.pdb ############========== now at pdbs/nmr/1crr-m40.pdb 376 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m0.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m0.pdb ############========== now at pdbs/nmr/1ctl-m0.pdb 377 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m1.pdb ############========== now at pdbs/nmr/1ctl-m1.pdb 378 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m10.pdb ############========== now at pdbs/nmr/1ctl-m10.pdb 379 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m11.pdb ############========== now at pdbs/nmr/1ctl-m11.pdb 380 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m12.pdb ############========== now at pdbs/nmr/1ctl-m12.pdb 381 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m13.pdb ############========== now at pdbs/nmr/1ctl-m13.pdb 382 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m14.pdb ############========== now at pdbs/nmr/1ctl-m14.pdb 383 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m15.pdb ############========== now at pdbs/nmr/1ctl-m15.pdb 384 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m16.pdb ############========== now at pdbs/nmr/1ctl-m16.pdb 385 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m17.pdb ############========== now at pdbs/nmr/1ctl-m17.pdb 386 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m18.pdb ############========== now at pdbs/nmr/1ctl-m18.pdb 387 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m2.pdb ############========== now at pdbs/nmr/1ctl-m2.pdb 388 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m3.pdb ############========== now at pdbs/nmr/1ctl-m3.pdb 389 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m4.pdb ############========== now at pdbs/nmr/1ctl-m4.pdb 390 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m5.pdb ############========== now at pdbs/nmr/1ctl-m5.pdb 391 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m6.pdb ############========== now at pdbs/nmr/1ctl-m6.pdb 392 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m7.pdb ############========== now at pdbs/nmr/1ctl-m7.pdb 393 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m8.pdb ############========== now at pdbs/nmr/1ctl-m8.pdb 394 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ctl-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ctl-m9.pdb ############========== now at pdbs/nmr/1ctl-m9.pdb 395 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erg.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erg.pdb ############========== now at pdbs/nmr/1erg.pdb 396 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 39 to CSS because of disulfide -------- ------- changing CYS 45 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 69 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m1.pdb ############========== now at pdbs/nmr/1erh-m1.pdb 397 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m10.pdb ############========== now at pdbs/nmr/1erh-m10.pdb 398 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m2.pdb ############========== now at pdbs/nmr/1erh-m2.pdb 399 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m3.pdb ############========== now at pdbs/nmr/1erh-m3.pdb 400 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m4.pdb ############========== now at pdbs/nmr/1erh-m4.pdb 401 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 10 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m5.pdb ############========== now at pdbs/nmr/1erh-m5.pdb 402 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m6.pdb ############========== now at pdbs/nmr/1erh-m6.pdb 403 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m7.pdb ############========== now at pdbs/nmr/1erh-m7.pdb 404 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m8.pdb ############========== now at pdbs/nmr/1erh-m8.pdb 405 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1erh-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1erh-m9.pdb ############========== now at pdbs/nmr/1erh-m9.pdb 406 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m1.pdb ############========== now at pdbs/nmr/1fht-m1.pdb 407 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m10.pdb ############========== now at pdbs/nmr/1fht-m10.pdb 408 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m11.pdb ############========== now at pdbs/nmr/1fht-m11.pdb 409 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m12.pdb ############========== now at pdbs/nmr/1fht-m12.pdb 410 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m13.pdb ############========== now at pdbs/nmr/1fht-m13.pdb 411 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m14.pdb ############========== now at pdbs/nmr/1fht-m14.pdb 412 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m15.pdb ############========== now at pdbs/nmr/1fht-m15.pdb 413 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m16.pdb ############========== now at pdbs/nmr/1fht-m16.pdb 414 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m17.pdb ############========== now at pdbs/nmr/1fht-m17.pdb 415 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m18.pdb ############========== now at pdbs/nmr/1fht-m18.pdb 416 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m19.pdb ############========== now at pdbs/nmr/1fht-m19.pdb 417 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m2.pdb ############========== now at pdbs/nmr/1fht-m2.pdb 418 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m20.pdb ############========== now at pdbs/nmr/1fht-m20.pdb 419 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m21.pdb ############========== now at pdbs/nmr/1fht-m21.pdb 420 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m22.pdb ############========== now at pdbs/nmr/1fht-m22.pdb 421 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m23.pdb ############========== now at pdbs/nmr/1fht-m23.pdb 422 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m24.pdb ############========== now at pdbs/nmr/1fht-m24.pdb 423 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m25.pdb ############========== now at pdbs/nmr/1fht-m25.pdb 424 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m26.pdb ############========== now at pdbs/nmr/1fht-m26.pdb 425 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m27.pdb ############========== now at pdbs/nmr/1fht-m27.pdb 426 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m28.pdb ############========== now at pdbs/nmr/1fht-m28.pdb 427 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m29.pdb ############========== now at pdbs/nmr/1fht-m29.pdb 428 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m3.pdb ############========== now at pdbs/nmr/1fht-m3.pdb 429 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m30.pdb ############========== now at pdbs/nmr/1fht-m30.pdb 430 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m31.pdb ############========== now at pdbs/nmr/1fht-m31.pdb 431 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m32.pdb ############========== now at pdbs/nmr/1fht-m32.pdb 432 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m33.pdb ############========== now at pdbs/nmr/1fht-m33.pdb 433 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m34.pdb ############========== now at pdbs/nmr/1fht-m34.pdb 434 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m35.pdb ############========== now at pdbs/nmr/1fht-m35.pdb 435 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m36.pdb ############========== now at pdbs/nmr/1fht-m36.pdb 436 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m37.pdb ############========== now at pdbs/nmr/1fht-m37.pdb 437 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m38.pdb ############========== now at pdbs/nmr/1fht-m38.pdb 438 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m39.pdb ############========== now at pdbs/nmr/1fht-m39.pdb 439 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m4.pdb ############========== now at pdbs/nmr/1fht-m4.pdb 440 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m40.pdb ############========== now at pdbs/nmr/1fht-m40.pdb 441 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m41.pdb ############========== now at pdbs/nmr/1fht-m41.pdb 442 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m42.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m42.pdb ############========== now at pdbs/nmr/1fht-m42.pdb 443 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m43.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m43.pdb ############========== now at pdbs/nmr/1fht-m43.pdb 444 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m5.pdb ############========== now at pdbs/nmr/1fht-m5.pdb 445 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m6.pdb ############========== now at pdbs/nmr/1fht-m6.pdb 446 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m7.pdb ############========== now at pdbs/nmr/1fht-m7.pdb 447 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m8.pdb ############========== now at pdbs/nmr/1fht-m8.pdb 448 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fht-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fht-m9.pdb ############========== now at pdbs/nmr/1fht-m9.pdb 449 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m1.pdb ############========== now at pdbs/nmr/1fkr-m1.pdb 450 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m10.pdb ############========== now at pdbs/nmr/1fkr-m10.pdb 451 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m11.pdb ############========== now at pdbs/nmr/1fkr-m11.pdb 452 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m12.pdb ############========== now at pdbs/nmr/1fkr-m12.pdb 453 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m13.pdb ############========== now at pdbs/nmr/1fkr-m13.pdb 454 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m14.pdb ############========== now at pdbs/nmr/1fkr-m14.pdb 455 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m15.pdb ############========== now at pdbs/nmr/1fkr-m15.pdb 456 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m16.pdb ############========== now at pdbs/nmr/1fkr-m16.pdb 457 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m17.pdb ############========== now at pdbs/nmr/1fkr-m17.pdb 458 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m18.pdb ############========== now at pdbs/nmr/1fkr-m18.pdb 459 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m19.pdb ############========== now at pdbs/nmr/1fkr-m19.pdb 460 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m2.pdb ############========== now at pdbs/nmr/1fkr-m2.pdb 461 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m20.pdb ############========== now at pdbs/nmr/1fkr-m20.pdb 462 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m3.pdb ############========== now at pdbs/nmr/1fkr-m3.pdb 463 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m4.pdb ############========== now at pdbs/nmr/1fkr-m4.pdb 464 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m5.pdb ############========== now at pdbs/nmr/1fkr-m5.pdb 465 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m6.pdb ############========== now at pdbs/nmr/1fkr-m6.pdb 466 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m7.pdb ############========== now at pdbs/nmr/1fkr-m7.pdb 467 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m8.pdb ############========== now at pdbs/nmr/1fkr-m8.pdb 468 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkr-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkr-m9.pdb ############========== now at pdbs/nmr/1fkr-m9.pdb 469 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fks.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fks.pdb ############========== now at pdbs/nmr/1fks.pdb 470 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1fkt.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1fkt.pdb ############========== now at pdbs/nmr/1fkt.pdb 471 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m1.pdb ############========== now at pdbs/nmr/1ftz-m1.pdb 472 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 97 QB ARG 3 1.192 12.368 -5.233 0.00 0.00 Didn't type the following atom: ATOM 202 QB TYR 8 8.086 2.524 -4.372 1.00 0.00 Didn't type the following atom: ATOM 203 QR TYR 8 7.308 1.265 -7.371 1.00 0.00 Didn't type the following atom: ATOM 288 QB GLN 12 7.308 5.290 -1.942 1.00 0.00 Didn't type the following atom: ATOM 289 QG GLN 12 5.181 6.460 -1.602 1.00 0.00 Didn't type the following atom: ATOM 290 QE2 GLN 12 4.594 4.926 -4.341 1.00 0.00 Didn't type the following atom: ATOM 344 QB GLU 15 4.423 5.268 3.334 1.00 0.00 Didn't type the following atom: ATOM 365 QB LEU 16 4.452 0.008 0.728 1.00 0.00 Didn't type the following atom: ATOM 366 QD1 LEU 16 4.253 1.219 -1.809 1.00 0.00 Didn't type the following atom: ATOM 367 QD2 LEU 16 1.571 1.366 -0.355 1.00 0.00 Didn't type the following atom: ATOM 368 QQD LEU 16 2.912 1.293 -1.082 1.00 0.00 Didn't type the following atom: ATOM 409 QG LYS 18 4.114 2.268 7.282 1.00 0.00 Didn't type the following atom: ATOM 428 QB GLU 19 0.340 0.167 4.588 1.00 0.00 Didn't type the following atom: ATOM 429 QG GLU 19 -1.797 -0.724 4.285 1.00 0.00 Didn't type the following atom: ATOM 450 QB PHE 20 3.082 -4.129 3.870 1.00 0.00 Didn't type the following atom: ATOM 451 QR PHE 20 2.367 -7.365 3.251 1.00 0.00 Didn't type the following atom: ATOM 490 QB PHE 22 -1.456 -2.400 8.676 1.00 0.00 Didn't type the following atom: ATOM 491 QR PHE 22 -1.869 -1.008 11.611 1.00 0.00 Didn't type the following atom: ATOM 506 QB ASN 23 -4.364 -4.438 5.791 1.00 0.00 Didn't type the following atom: ATOM 532 QB ARG 24 -0.376 -9.644 4.204 1.00 0.00 Didn't type the following atom: ATOM 580 QG2 ILE 26 -4.526 -1.556 4.072 1.00 0.00 Didn't type the following atom: ATOM 581 QD1 ILE 26 -2.741 -1.260 1.520 1.00 0.00 Didn't type the following atom: ATOM 622 QG ARG 28 -10.921 0.123 -2.163 1.00 0.00 Didn't type the following atom: ATOM 680 QG ARG 30 -5.174 0.926 5.069 1.00 0.00 Didn't type the following atom: ATOM 708 QB ARG 31 -6.865 -0.413 -0.503 1.00 0.00 Didn't type the following atom: ATOM 709 QG ARG 31 -4.447 -0.236 -1.073 1.00 0.00 Didn't type the following atom: ATOM 711 QH1 ARG 31 -8.060 -1.204 -2.922 1.00 0.00 Didn't type the following atom: ATOM 732 QG1 ILE 32 -9.507 3.081 -2.921 1.00 0.00 Didn't type the following atom: ATOM 767 QG1 ILE 34 -1.389 4.797 3.186 1.00 0.00 Didn't type the following atom: ATOM 768 QG2 ILE 34 -2.163 2.835 0.546 1.00 0.00 Didn't type the following atom: ATOM 769 QD1 ILE 34 -0.380 2.723 3.320 1.00 0.00 Didn't type the following atom: ATOM 780 QB ALA 35 -4.491 4.440 -3.394 1.00 0.00 Didn't type the following atom: ATOM 827 QB LEU 38 0.046 6.493 0.349 1.00 0.00 Didn't type the following atom: ATOM 828 QD1 LEU 38 1.686 4.295 0.469 1.00 0.00 Didn't type the following atom: ATOM 829 QD2 LEU 38 3.453 6.847 0.430 1.00 0.00 Didn't type the following atom: ATOM 830 QQD LEU 38 2.569 5.571 0.449 1.00 0.00 Didn't type the following atom: ATOM 842 QB SER 39 0.664 10.516 -4.138 1.00 0.00 Didn't type the following atom: ATOM 862 QB LEU 40 1.753 4.889 -4.027 1.00 0.00 Didn't type the following atom: ATOM 863 QD1 LEU 40 3.141 4.589 -7.021 1.00 0.00 Didn't type the following atom: ATOM 864 QD2 LEU 40 3.091 2.372 -4.719 1.00 0.00 Didn't type the following atom: ATOM 865 QQD LEU 40 3.116 3.480 -5.870 1.00 0.00 Didn't type the following atom: ATOM 894 QG GLU 42 -7.055 2.104 -4.458 1.00 0.00 Didn't type the following atom: ATOM 941 QB GLN 44 0.402 1.666 -7.310 1.00 0.00 Didn't type the following atom: ATOM 942 QG GLN 44 2.148 1.673 -8.734 1.00 0.00 Didn't type the following atom: ATOM 963 QG1 ILE 45 -0.057 1.213 -3.390 1.00 0.00 Didn't type the following atom: ATOM 964 QG2 ILE 45 -1.499 -0.963 -1.412 1.00 0.00 Didn't type the following atom: ATOM 965 QD1 ILE 45 -1.182 2.300 -1.705 1.00 0.00 Didn't type the following atom: ATOM 989 QG LYS 46 -3.943 -6.225 -6.182 1.00 0.00 Didn't type the following atom: ATOM 1039 QB TRP 48 2.578 -2.474 -4.169 1.00 0.00 Didn't type the following atom: ATOM 1061 QR PHE 49 -0.296 -3.581 0.782 1.00 0.00 Didn't type the following atom: ATOM 1079 QB GLN 50 -0.599 -8.448 -5.911 1.00 0.00 Didn't type the following atom: ATOM 1122 QB ARG 52 3.651 -7.542 -0.452 1.00 0.00 Didn't type the following atom: ATOM 1123 QG ARG 52 5.099 -7.606 1.341 1.00 0.00 Didn't type the following atom: ATOM 1125 QH1 ARG 52 5.846 -5.439 3.169 1.00 0.00 Didn't type the following atom: ATOM 1155 QH2 ARG 53 -2.749 -8.795 -0.444 1.00 0.00 Didn't type the following atom: ATOM 1198 QB LYS 55 8.304 -9.651 -1.476 0.00 0.00 Didn't type the following atom: ATOM 1281 QB ASP 59 9.107 -14.749 0.406 0.00 0.00 Didn't type the following atom: ATOM 1307 QG ARG 60 10.292 -18.069 0.111 0.00 0.00 Didn't type the following atom: ATOM 1345 QB LEU 62 13.068 -22.606 5.095 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m10.pdb ############========== now at pdbs/nmr/1ftz-m10.pdb 473 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 13058 QG2 THR 4 -1.436 0.781 -11.903 0.00 0.00 Didn't type the following atom: ATOM 13086 QH1 ARG 5 6.877 5.606 -9.435 0.00 0.00 Didn't type the following atom: ATOM 13107 QE2 GLN 6 4.048 -0.423 -9.470 0.00 0.00 Didn't type the following atom: ATOM 13144 QB TYR 8 7.601 2.517 -3.908 1.00 0.00 Didn't type the following atom: ATOM 13145 QR TYR 8 5.696 0.415 -5.649 1.00 0.00 Didn't type the following atom: ATOM 13230 QB GLN 12 6.497 4.843 -1.979 1.00 0.00 Didn't type the following atom: ATOM 13232 QE2 GLN 12 3.490 7.812 -3.164 1.00 0.00 Didn't type the following atom: ATOM 13286 QB GLU 15 4.861 4.566 3.437 1.00 0.00 Didn't type the following atom: ATOM 13307 QB LEU 16 4.522 -0.469 0.509 1.00 0.00 Didn't type the following atom: ATOM 13308 QD1 LEU 16 3.533 2.358 -0.604 1.00 0.00 Didn't type the following atom: ATOM 13309 QD2 LEU 16 3.042 -0.284 -1.962 1.00 0.00 Didn't type the following atom: ATOM 13310 QQD LEU 16 3.288 1.037 -1.283 1.00 0.00 Didn't type the following atom: ATOM 13350 QB LYS 18 4.563 1.197 7.567 1.00 0.00 Didn't type the following atom: ATOM 13354 QZ LYS 18 4.829 3.831 8.024 1.00 0.00 Didn't type the following atom: ATOM 13370 QB GLU 19 0.818 -0.346 3.790 1.00 0.00 Didn't type the following atom: ATOM 13371 QG GLU 19 -1.613 -0.797 4.064 1.00 0.00 Didn't type the following atom: ATOM 13392 QB PHE 20 3.133 -4.966 4.501 1.00 0.00 Didn't type the following atom: ATOM 13393 QR PHE 20 2.836 -8.171 3.821 1.00 0.00 Didn't type the following atom: ATOM 13432 QB PHE 22 -1.312 -1.272 8.082 1.00 0.00 Didn't type the following atom: ATOM 13433 QR PHE 22 -3.386 0.556 9.882 1.00 0.00 Didn't type the following atom: ATOM 13449 QD2 ASN 23 -3.087 -2.717 5.809 1.00 0.00 Didn't type the following atom: ATOM 13475 QG ARG 24 -1.122 -9.978 3.499 1.00 0.00 Didn't type the following atom: ATOM 13521 QG1 ILE 26 -5.240 -2.824 0.825 1.00 0.00 Didn't type the following atom: ATOM 13522 QG2 ILE 26 -4.401 -1.477 3.743 1.00 0.00 Didn't type the following atom: ATOM 13523 QD1 ILE 26 -3.034 -3.142 1.388 1.00 0.00 Didn't type the following atom: ATOM 13564 QG ARG 28 -11.312 0.444 -2.185 1.00 0.00 Didn't type the following atom: ATOM 13622 QG ARG 30 -5.342 0.668 5.032 1.00 0.00 Didn't type the following atom: ATOM 13650 QB ARG 31 -7.110 -0.282 -0.564 1.00 0.00 Didn't type the following atom: ATOM 13651 QG ARG 31 -4.764 -0.092 -1.322 1.00 0.00 Didn't type the following atom: ATOM 13689 QB ASP 33 -7.919 5.302 3.389 1.00 0.00 Didn't type the following atom: ATOM 13710 QG2 ILE 34 -1.507 3.355 0.850 1.00 0.00 Didn't type the following atom: ATOM 13711 QD1 ILE 34 -1.546 2.527 4.302 1.00 0.00 Didn't type the following atom: ATOM 13722 QB ALA 35 -4.543 4.803 -3.253 1.00 0.00 Didn't type the following atom: ATOM 13769 QB LEU 38 -0.083 6.450 0.990 1.00 0.00 Didn't type the following atom: ATOM 13770 QD1 LEU 38 1.368 4.251 1.792 1.00 0.00 Didn't type the following atom: ATOM 13771 QD2 LEU 38 3.245 6.511 0.968 1.00 0.00 Didn't type the following atom: ATOM 13772 QQD LEU 38 2.306 5.381 1.380 1.00 0.00 Didn't type the following atom: ATOM 13804 QB LEU 40 1.015 4.700 -3.789 1.00 0.00 Didn't type the following atom: ATOM 13805 QD1 LEU 40 3.655 3.738 -4.474 1.00 0.00 Didn't type the following atom: ATOM 13806 QD2 LEU 40 2.109 4.328 -6.886 1.00 0.00 Didn't type the following atom: ATOM 13807 QQD LEU 40 2.882 4.033 -5.680 1.00 0.00 Didn't type the following atom: ATOM 13819 QB SER 41 -2.566 4.239 -8.907 1.00 0.00 Didn't type the following atom: ATOM 13863 QD ARG 43 -4.334 1.780 -10.917 1.00 0.00 Didn't type the following atom: ATOM 13883 QB GLN 44 0.340 1.766 -8.362 1.00 0.00 Didn't type the following atom: ATOM 13884 QG GLN 44 2.421 0.759 -7.608 1.00 0.00 Didn't type the following atom: ATOM 13885 QE2 GLN 44 4.643 2.624 -8.024 1.00 0.00 Didn't type the following atom: ATOM 13905 QG1 ILE 45 -0.336 1.517 -3.124 1.00 0.00 Didn't type the following atom: ATOM 13906 QG2 ILE 45 -2.469 -1.097 -2.545 1.00 0.00 Didn't type the following atom: ATOM 13907 QD1 ILE 45 -0.193 0.572 -1.051 1.00 0.00 Didn't type the following atom: ATOM 13930 QB LYS 46 -3.608 -3.847 -6.864 1.00 0.00 Didn't type the following atom: ATOM 13981 QB TRP 48 2.696 -2.421 -4.087 1.00 0.00 Didn't type the following atom: ATOM 14003 QR PHE 49 -0.427 -4.188 0.550 1.00 0.00 Didn't type the following atom: ATOM 14064 QB ARG 52 4.651 -7.007 -0.907 1.00 0.00 Didn't type the following atom: ATOM 14065 QG ARG 52 5.821 -7.265 1.104 1.00 0.00 Didn't type the following atom: ATOM 14097 QH2 ARG 53 0.425 -7.906 1.962 1.00 0.00 Didn't type the following atom: ATOM 14116 QG MET 54 3.923 -15.685 -0.421 0.00 0.00 Didn't type the following atom: ATOM 14140 QB LYS 55 8.037 -10.713 -3.713 0.00 0.00 Didn't type the following atom: ATOM 14179 QB LYS 57 6.617 -10.960 2.397 0.00 0.00 Didn't type the following atom: ATOM 14206 QB LYS 58 7.770 -15.790 0.851 0.00 0.00 Didn't type the following atom: ATOM 14223 QB ASP 59 11.944 -12.647 1.126 0.00 0.00 Didn't type the following atom: ATOM 14287 QB LEU 62 12.334 -16.125 5.310 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m11.pdb ############========== now at pdbs/nmr/1ftz-m11.pdb 474 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 14425 QB SER 1 4.522 6.806 -14.310 0.00 0.00 Didn't type the following atom: ATOM 14543 QB GLN 6 2.887 5.301 -9.187 0.00 0.00 Didn't type the following atom: ATOM 14583 QR TYR 8 6.617 0.713 -6.270 1.00 0.00 Didn't type the following atom: ATOM 14668 QB GLN 12 7.447 4.903 -2.203 1.00 0.00 Didn't type the following atom: ATOM 14669 QG GLN 12 5.230 5.933 -1.934 1.00 0.00 Didn't type the following atom: ATOM 14670 QE2 GLN 12 4.976 4.203 -4.643 1.00 0.00 Didn't type the following atom: ATOM 14706 QD1 LEU 14 8.078 3.668 7.230 1.00 0.00 Didn't type the following atom: ATOM 14724 QB GLU 15 4.649 4.847 2.966 1.00 0.00 Didn't type the following atom: ATOM 14745 QB LEU 16 4.533 -0.125 0.540 1.00 0.00 Didn't type the following atom: ATOM 14746 QD1 LEU 16 3.510 1.315 -1.767 1.00 0.00 Didn't type the following atom: ATOM 14747 QD2 LEU 16 1.400 -0.387 -0.242 1.00 0.00 Didn't type the following atom: ATOM 14748 QQD LEU 16 2.455 0.464 -1.005 1.00 0.00 Didn't type the following atom: ATOM 14808 QB GLU 19 0.618 -0.233 4.137 1.00 0.00 Didn't type the following atom: ATOM 14809 QG GLU 19 -1.490 -1.116 3.830 1.00 0.00 Didn't type the following atom: ATOM 14830 QB PHE 20 3.535 -4.611 4.126 1.00 0.00 Didn't type the following atom: ATOM 14831 QR PHE 20 2.819 -7.869 3.825 1.00 0.00 Didn't type the following atom: ATOM 14870 QB PHE 22 -1.559 -2.388 8.009 1.00 0.00 Didn't type the following atom: ATOM 14871 QR PHE 22 -3.324 -0.681 10.215 1.00 0.00 Didn't type the following atom: ATOM 14913 QG ARG 24 -1.076 -10.799 2.867 1.00 0.00 Didn't type the following atom: ATOM 14959 QG1 ILE 26 -6.372 -1.212 2.745 1.00 0.00 Didn't type the following atom: ATOM 14960 QG2 ILE 26 -3.619 -2.985 2.759 1.00 0.00 Didn't type the following atom: ATOM 14961 QD1 ILE 26 -4.473 0.081 3.148 1.00 0.00 Didn't type the following atom: ATOM 15003 QD ARG 28 -10.352 -0.899 -4.060 1.00 0.00 Didn't type the following atom: ATOM 15062 QH1 ARG 30 -4.080 1.501 6.417 1.00 0.00 Didn't type the following atom: ATOM 15088 QB ARG 31 -7.059 -0.402 -0.579 1.00 0.00 Didn't type the following atom: ATOM 15089 QG ARG 31 -4.588 -0.522 -0.499 1.00 0.00 Didn't type the following atom: ATOM 15090 QD ARG 31 -5.057 -2.104 -2.086 1.00 0.00 Didn't type the following atom: ATOM 15127 QB ASP 33 -8.201 5.275 3.006 1.00 0.00 Didn't type the following atom: ATOM 15148 QG2 ILE 34 -2.647 2.463 0.806 1.00 0.00 Didn't type the following atom: ATOM 15149 QD1 ILE 34 -0.967 2.328 3.617 1.00 0.00 Didn't type the following atom: ATOM 15160 QB ALA 35 -4.322 4.692 -3.312 1.00 0.00 Didn't type the following atom: ATOM 15207 QB LEU 38 0.114 6.233 0.420 1.00 0.00 Didn't type the following atom: ATOM 15208 QD1 LEU 38 1.572 3.914 0.571 1.00 0.00 Didn't type the following atom: ATOM 15209 QD2 LEU 38 3.475 6.230 -0.005 1.00 0.00 Didn't type the following atom: ATOM 15210 QQD LEU 38 2.523 5.072 0.283 1.00 0.00 Didn't type the following atom: ATOM 15242 QB LEU 40 0.729 4.862 -4.050 1.00 0.00 Didn't type the following atom: ATOM 15243 QD1 LEU 40 3.152 5.517 -6.325 1.00 0.00 Didn't type the following atom: ATOM 15244 QD2 LEU 40 2.642 2.970 -4.485 1.00 0.00 Didn't type the following atom: ATOM 15245 QQD LEU 40 2.897 4.243 -5.405 1.00 0.00 Didn't type the following atom: ATOM 15274 QG GLU 42 -7.392 0.427 -3.979 1.00 0.00 Didn't type the following atom: ATOM 15321 QB GLN 44 -0.133 1.897 -8.185 1.00 0.00 Didn't type the following atom: ATOM 15323 QE2 GLN 44 4.294 2.526 -8.027 1.00 0.00 Didn't type the following atom: ATOM 15343 QG1 ILE 45 -0.026 1.619 -3.558 1.00 0.00 Didn't type the following atom: ATOM 15344 QG2 ILE 45 -1.654 -0.765 -1.788 1.00 0.00 Didn't type the following atom: ATOM 15345 QD1 ILE 45 -1.279 2.597 -1.908 1.00 0.00 Didn't type the following atom: ATOM 15368 QB LYS 46 -4.080 -3.528 -5.948 1.00 0.00 Didn't type the following atom: ATOM 15372 QZ LYS 46 -6.329 -2.659 -6.749 1.00 0.00 Didn't type the following atom: ATOM 15419 QB TRP 48 2.834 -2.233 -4.157 1.00 0.00 Didn't type the following atom: ATOM 15441 QR PHE 49 -0.724 -3.679 0.408 1.00 0.00 Didn't type the following atom: ATOM 15502 QB ARG 52 4.524 -6.626 -0.957 1.00 0.00 Didn't type the following atom: ATOM 15503 QG ARG 52 4.710 -6.917 1.316 1.00 0.00 Didn't type the following atom: ATOM 15505 QH1 ARG 52 6.750 -9.749 2.664 1.00 0.00 Didn't type the following atom: ATOM 15531 QB ARG 53 1.084 -10.535 0.841 1.00 0.00 Didn't type the following atom: ATOM 15532 QG ARG 53 1.279 -11.380 -1.473 1.00 0.00 Didn't type the following atom: ATOM 15618 QG LYS 57 10.435 -14.631 4.395 0.00 0.00 Didn't type the following atom: ATOM 15645 QG LYS 58 6.242 -13.522 2.780 0.00 0.00 Didn't type the following atom: ATOM 15647 QE LYS 58 7.214 -14.643 5.799 0.00 0.00 Didn't type the following atom: ATOM 15728 QQD LEU 62 7.135 -20.022 5.684 0.00 0.00 Didn't type the following atom: ATOM 15753 QB SER 64 7.744 -15.060 9.256 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m12.pdb ############========== now at pdbs/nmr/1ftz-m12.pdb 475 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 Didn't type the following atom: ATOM 15960 QG ARG 5 14.969 1.919 -6.144 0.00 0.00 Didn't type the following atom: ATOM 16020 QB TYR 8 7.869 3.521 -4.542 1.00 0.00 Didn't type the following atom: ATOM 16021 QR TYR 8 6.383 2.060 -7.102 1.00 0.00 Didn't type the following atom: ATOM 16106 QB GLN 12 7.030 5.133 -1.674 1.00 0.00 Didn't type the following atom: ATOM 16107 QG GLN 12 4.735 5.846 -1.273 1.00 0.00 Didn't type the following atom: ATOM 16108 QE2 GLN 12 3.512 5.894 -3.973 1.00 0.00 Didn't type the following atom: ATOM 16123 QG2 THR 13 9.654 -0.794 -0.557 1.00 0.00 Didn't type the following atom: ATOM 16162 QB GLU 15 4.975 4.492 3.631 1.00 0.00 Didn't type the following atom: ATOM 16163 QG GLU 15 2.790 4.743 4.321 1.00 0.00 Didn't type the following atom: ATOM 16183 QB LEU 16 4.626 -0.173 0.622 1.00 0.00 Didn't type the following atom: ATOM 16184 QD1 LEU 16 3.650 1.847 -1.327 1.00 0.00 Didn't type the following atom: ATOM 16185 QD2 LEU 16 1.489 0.109 -0.032 1.00 0.00 Didn't type the following atom: ATOM 16186 QQD LEU 16 2.570 0.978 -0.680 1.00 0.00 Didn't type the following atom: ATOM 16226 QB LYS 18 5.205 0.567 7.623 1.00 0.00 Didn't type the following atom: ATOM 16246 QB GLU 19 0.943 -0.372 4.311 1.00 0.00 Didn't type the following atom: ATOM 16247 QG GLU 19 -1.332 -0.604 5.343 1.00 0.00 Didn't type the following atom: ATOM 16268 QB PHE 20 3.336 -5.029 4.156 1.00 0.00 Didn't type the following atom: ATOM 16269 QR PHE 20 2.688 -8.089 3.284 1.00 0.00 Didn't type the following atom: ATOM 16308 QB PHE 22 -1.486 -2.386 8.087 1.00 0.00 Didn't type the following atom: ATOM 16309 QR PHE 22 -3.033 -0.572 10.347 1.00 0.00 Didn't type the following atom: ATOM 16324 QB ASN 23 -4.561 -5.783 6.592 1.00 0.00 Didn't type the following atom: ATOM 16351 QG ARG 24 -1.074 -10.282 2.593 1.00 0.00 Didn't type the following atom: ATOM 16397 QG1 ILE 26 -6.346 -0.990 3.389 1.00 0.00 Didn't type the following atom: ATOM 16398 QG2 ILE 26 -3.431 -2.299 2.776 1.00 0.00 Didn't type the following atom: ATOM 16399 QD1 ILE 26 -4.746 0.632 3.350 1.00 0.00 Didn't type the following atom: ATOM 16440 QG ARG 28 -11.527 -0.396 -2.336 1.00 0.00 Didn't type the following atom: ATOM 16526 QB ARG 31 -7.185 -0.318 -0.376 1.00 0.00 Didn't type the following atom: ATOM 16527 QG ARG 31 -4.962 0.194 -1.410 1.00 0.00 Didn't type the following atom: ATOM 16528 QD ARG 31 -5.661 -1.604 -2.732 1.00 0.00 Didn't type the following atom: ATOM 16530 QH2 ARG 31 -5.139 -4.374 0.946 1.00 0.00 Didn't type the following atom: ATOM 16552 QD1 ILE 32 -10.519 1.793 -2.880 1.00 0.00 Didn't type the following atom: ATOM 16565 QB ASP 33 -8.821 5.985 1.944 1.00 0.00 Didn't type the following atom: ATOM 16585 QG1 ILE 34 -3.124 4.556 4.225 1.00 0.00 Didn't type the following atom: ATOM 16586 QG2 ILE 34 -2.865 2.962 1.202 1.00 0.00 Didn't type the following atom: ATOM 16587 QD1 ILE 34 -0.961 4.307 3.431 1.00 0.00 Didn't type the following atom: ATOM 16598 QB ALA 35 -3.678 4.062 -3.264 1.00 0.00 Didn't type the following atom: ATOM 16645 QB LEU 38 0.228 6.070 -0.012 1.00 0.00 Didn't type the following atom: ATOM 16646 QD1 LEU 38 1.419 3.989 1.263 1.00 0.00 Didn't type the following atom: ATOM 16647 QD2 LEU 38 3.426 6.311 1.056 1.00 0.00 Didn't type the following atom: ATOM 16648 QQD LEU 38 2.423 5.150 1.159 1.00 0.00 Didn't type the following atom: ATOM 16680 QB LEU 40 0.948 4.202 -3.745 1.00 0.00 Didn't type the following atom: ATOM 16681 QD1 LEU 40 3.745 3.550 -5.640 1.00 0.00 Didn't type the following atom: ATOM 16682 QD2 LEU 40 1.888 1.586 -4.232 1.00 0.00 Didn't type the following atom: ATOM 16683 QQD LEU 40 2.817 2.568 -4.936 1.00 0.00 Didn't type the following atom: ATOM 16712 QG GLU 42 -8.011 0.724 -4.283 1.00 0.00 Didn't type the following atom: ATOM 16760 QG GLN 44 2.046 1.627 -7.505 1.00 0.00 Didn't type the following atom: ATOM 16781 QG1 ILE 45 -0.497 1.593 -2.900 1.00 0.00 Didn't type the following atom: ATOM 16782 QG2 ILE 45 -1.833 -1.046 -1.356 1.00 0.00 Didn't type the following atom: ATOM 16783 QD1 ILE 45 -1.517 2.101 -0.904 1.00 0.00 Didn't type the following atom: ATOM 16806 QB LYS 46 -4.366 -3.525 -5.518 1.00 0.00 Didn't type the following atom: ATOM 16810 QZ LYS 46 -6.501 -2.576 -6.499 1.00 0.00 Didn't type the following atom: ATOM 16857 QB TRP 48 2.522 -2.186 -4.251 1.00 0.00 Didn't type the following atom: ATOM 16878 QB PHE 49 -0.876 -6.021 -1.581 1.00 0.00 Didn't type the following atom: ATOM 16879 QR PHE 49 -0.480 -4.006 1.039 1.00 0.00 Didn't type the following atom: ATOM 16940 QB ARG 52 5.007 -6.433 -1.194 1.00 0.00 Didn't type the following atom: ATOM 16941 QG ARG 52 6.372 -6.717 0.695 1.00 0.00 Didn't type the following atom: ATOM 16970 QG ARG 53 0.986 -10.277 0.452 1.00 0.00 Didn't type the following atom: ATOM 16973 QH2 ARG 53 -3.533 -8.030 -0.158 1.00 0.00 Didn't type the following atom: ATOM 16991 QB MET 54 3.076 -13.697 -4.308 0.00 0.00 Didn't type the following atom: ATOM 17016 QB LYS 55 8.188 -10.991 -1.391 0.00 0.00 Didn't type the following atom: ATOM 17032 QB SER 56 10.594 -16.728 -3.440 0.00 0.00 Didn't type the following atom: ATOM 17055 QB LYS 57 11.255 -13.231 0.758 0.00 0.00 Didn't type the following atom: ATOM 17082 QB LYS 58 5.872 -11.825 2.892 0.00 0.00 Didn't type the following atom: ATOM 17083 QG LYS 58 7.944 -10.770 2.067 0.00 0.00 Didn't type the following atom: ATOM 17086 QZ LYS 58 5.451 -7.998 2.695 0.00 0.00 Didn't type the following atom: ATOM 17099 QB ASP 59 5.382 -15.348 -0.166 0.00 0.00 Didn't type the following atom: ATOM 17163 QB LEU 62 12.713 -18.180 -2.539 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m13.pdb ############========== now at pdbs/nmr/1ftz-m13.pdb 476 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 17275 QG MET -1 26.872 -2.786 -14.496 0.00 0.00 Didn't type the following atom: ATOM 17324 QB LYS 2 24.989 -2.073 -17.023 0.00 0.00 Didn't type the following atom: ATOM 17458 QB TYR 8 8.370 3.762 -4.479 1.00 0.00 Didn't type the following atom: ATOM 17459 QR TYR 8 7.163 2.553 -7.317 1.00 0.00 Didn't type the following atom: ATOM 17544 QB GLN 12 7.161 5.513 -1.770 1.00 0.00 Didn't type the following atom: ATOM 17545 QG GLN 12 4.801 6.149 -1.587 1.00 0.00 Didn't type the following atom: ATOM 17546 QE2 GLN 12 3.792 6.483 -4.339 1.00 0.00 Didn't type the following atom: ATOM 17600 QB GLU 15 4.553 4.600 3.328 1.00 0.00 Didn't type the following atom: ATOM 17621 QB LEU 16 4.500 -0.054 0.453 1.00 0.00 Didn't type the following atom: ATOM 17622 QD1 LEU 16 3.170 1.659 -1.519 1.00 0.00 Didn't type the following atom: ATOM 17623 QD2 LEU 16 1.450 -0.649 -0.311 1.00 0.00 Didn't type the following atom: ATOM 17624 QQD LEU 16 2.310 0.505 -0.915 1.00 0.00 Didn't type the following atom: ATOM 17665 QG LYS 18 4.198 1.503 7.125 1.00 0.00 Didn't type the following atom: ATOM 17684 QB GLU 19 1.040 -0.453 4.051 1.00 0.00 Didn't type the following atom: ATOM 17706 QB PHE 20 3.301 -4.948 3.934 1.00 0.00 Didn't type the following atom: ATOM 17707 QR PHE 20 2.834 -8.088 3.055 1.00 0.00 Didn't type the following atom: ATOM 17746 QB PHE 22 -0.909 -2.396 8.600 1.00 0.00 Didn't type the following atom: ATOM 17789 QG ARG 24 -0.464 -10.020 3.547 1.00 0.00 Didn't type the following atom: ATOM 17792 QH2 ARG 24 2.987 -13.887 2.671 1.00 0.00 Didn't type the following atom: ATOM 17815 QR TYR 25 -5.167 -8.654 -0.600 1.00 0.00 Didn't type the following atom: ATOM 17835 QG1 ILE 26 -6.574 -1.099 3.523 1.00 0.00 Didn't type the following atom: ATOM 17836 QG2 ILE 26 -3.863 -2.817 4.031 1.00 0.00 Didn't type the following atom: ATOM 17837 QD1 ILE 26 -4.790 0.254 4.100 1.00 0.00 Didn't type the following atom: ATOM 17878 QG ARG 28 -12.185 0.313 -1.339 1.00 0.00 Didn't type the following atom: ATOM 17909 QH1 ARG 29 -10.483 6.411 1.727 1.00 0.00 Didn't type the following atom: ATOM 17965 QG ARG 31 -4.901 -1.215 0.866 1.00 0.00 Didn't type the following atom: ATOM 17968 QH2 ARG 31 -5.906 2.079 -3.225 1.00 0.00 Didn't type the following atom: ATOM 17988 QG1 ILE 32 -9.940 2.712 -2.735 1.00 0.00 Didn't type the following atom: ATOM 18003 QB ASP 33 -8.181 5.673 3.283 1.00 0.00 Didn't type the following atom: ATOM 18024 QG2 ILE 34 -2.811 2.886 1.314 1.00 0.00 Didn't type the following atom: ATOM 18025 QD1 ILE 34 -1.004 3.150 3.996 1.00 0.00 Didn't type the following atom: ATOM 18036 QB ALA 35 -4.011 4.285 -2.986 1.00 0.00 Didn't type the following atom: ATOM 18051 QB ASN 36 -6.631 8.638 -1.520 1.00 0.00 Didn't type the following atom: ATOM 18083 QB LEU 38 0.196 6.253 -0.299 1.00 0.00 Didn't type the following atom: ATOM 18084 QD1 LEU 38 1.496 4.206 0.925 1.00 0.00 Didn't type the following atom: ATOM 18085 QD2 LEU 38 3.382 6.655 0.789 1.00 0.00 Didn't type the following atom: ATOM 18086 QQD LEU 38 2.439 5.431 0.857 1.00 0.00 Didn't type the following atom: ATOM 18118 QB LEU 40 1.607 4.111 -4.026 1.00 0.00 Didn't type the following atom: ATOM 18119 QD1 LEU 40 4.455 3.991 -5.577 1.00 0.00 Didn't type the following atom: ATOM 18120 QD2 LEU 40 2.701 1.590 -4.848 1.00 0.00 Didn't type the following atom: ATOM 18121 QQD LEU 40 3.578 2.791 -5.213 1.00 0.00 Didn't type the following atom: ATOM 18177 QD ARG 43 -2.261 -2.847 -11.381 1.00 0.00 Didn't type the following atom: ATOM 18219 QG1 ILE 45 0.098 1.319 -3.629 1.00 0.00 Didn't type the following atom: ATOM 18220 QG2 ILE 45 -1.740 -1.043 -2.112 1.00 0.00 Didn't type the following atom: ATOM 18221 QD1 ILE 45 -1.157 2.223 -1.924 1.00 0.00 Didn't type the following atom: ATOM 18246 QD LYS 46 -3.968 -7.156 -6.198 1.00 0.00 Didn't type the following atom: ATOM 18295 QB TRP 48 2.627 -2.539 -4.310 1.00 0.00 Didn't type the following atom: ATOM 18316 QB PHE 49 -1.032 -6.304 -2.023 1.00 0.00 Didn't type the following atom: ATOM 18317 QR PHE 49 -0.556 -4.045 0.386 1.00 0.00 Didn't type the following atom: ATOM 18335 QB GLN 50 -0.403 -8.493 -6.263 1.00 0.00 Didn't type the following atom: ATOM 18378 QB ARG 52 3.798 -7.800 -0.519 1.00 0.00 Didn't type the following atom: ATOM 18379 QG ARG 52 5.504 -7.605 1.035 1.00 0.00 Didn't type the following atom: ATOM 18380 QD ARG 52 6.454 -6.546 -0.999 1.00 0.00 Didn't type the following atom: ATOM 18407 QB ARG 53 0.494 -11.282 0.096 1.00 0.00 Didn't type the following atom: ATOM 18409 QD ARG 53 -1.131 -10.416 -2.456 1.00 0.00 Didn't type the following atom: ATOM 18410 QH1 ARG 53 -1.568 -8.682 0.358 1.00 0.00 Didn't type the following atom: ATOM 18454 QB LYS 55 7.672 -11.914 -1.284 0.00 0.00 Didn't type the following atom: ATOM 18494 QG LYS 57 12.075 -16.793 3.262 0.00 0.00 Didn't type the following atom: ATOM 18537 QB ASP 59 4.894 -15.685 0.938 0.00 0.00 Didn't type the following atom: ATOM 18565 QH1 ARG 60 4.752 -18.087 -1.507 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m14.pdb ############========== now at pdbs/nmr/1ftz-m14.pdb 477 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 18837 QD ARG 5 -0.790 2.439 -10.871 0.00 0.00 Didn't type the following atom: ATOM 18857 QB GLN 6 2.032 4.272 -8.925 0.00 0.00 Didn't type the following atom: ATOM 18897 QR TYR 8 6.870 0.840 -5.992 1.00 0.00 Didn't type the following atom: ATOM 18982 QB GLN 12 7.505 5.089 -1.901 1.00 0.00 Didn't type the following atom: ATOM 18983 QG GLN 12 5.175 5.699 -1.551 1.00 0.00 Didn't type the following atom: ATOM 18984 QE2 GLN 12 5.045 3.836 -4.202 1.00 0.00 Didn't type the following atom: ATOM 19038 QB GLU 15 4.707 4.671 3.373 1.00 0.00 Didn't type the following atom: ATOM 19059 QB LEU 16 5.002 -0.225 0.483 1.00 0.00 Didn't type the following atom: ATOM 19060 QD1 LEU 16 3.951 1.652 -1.534 1.00 0.00 Didn't type the following atom: ATOM 19061 QD2 LEU 16 2.005 -0.489 -0.465 1.00 0.00 Didn't type the following atom: ATOM 19062 QQD LEU 16 2.978 0.581 -1.000 1.00 0.00 Didn't type the following atom: ATOM 19122 QB GLU 19 1.479 -0.719 3.699 1.00 0.00 Didn't type the following atom: ATOM 19123 QG GLU 19 -0.874 -0.227 4.247 1.00 0.00 Didn't type the following atom: ATOM 19144 QB PHE 20 3.674 -5.278 4.861 1.00 0.00 Didn't type the following atom: ATOM 19145 QR PHE 20 2.993 -8.327 3.837 1.00 0.00 Didn't type the following atom: ATOM 19184 QB PHE 22 -1.488 -1.547 7.355 1.00 0.00 Didn't type the following atom: ATOM 19185 QR PHE 22 -3.583 0.615 8.704 1.00 0.00 Didn't type the following atom: ATOM 19253 QR TYR 25 -4.646 -8.138 -1.601 1.00 0.00 Didn't type the following atom: ATOM 19273 QG1 ILE 26 -3.773 -2.173 2.544 1.00 0.00 Didn't type the following atom: ATOM 19274 QG2 ILE 26 -6.007 -1.531 4.603 1.00 0.00 Didn't type the following atom: ATOM 19275 QD1 ILE 26 -4.020 0.213 2.721 1.00 0.00 Didn't type the following atom: ATOM 19316 QG ARG 28 -10.537 -0.051 -3.177 1.00 0.00 Didn't type the following atom: ATOM 19373 QB ARG 30 -8.174 0.481 4.357 1.00 0.00 Didn't type the following atom: ATOM 19402 QB ARG 31 -7.054 -0.266 -0.412 1.00 0.00 Didn't type the following atom: ATOM 19403 QG ARG 31 -4.566 -0.282 -0.388 1.00 0.00 Didn't type the following atom: ATOM 19404 QD ARG 31 -4.774 -1.522 -2.282 1.00 0.00 Didn't type the following atom: ATOM 19405 QH1 ARG 31 -6.844 -2.497 -4.165 1.00 0.00 Didn't type the following atom: ATOM 19426 QG1 ILE 32 -9.339 3.325 -3.449 1.00 0.00 Didn't type the following atom: ATOM 19462 QG2 ILE 34 -2.548 2.880 0.918 1.00 0.00 Didn't type the following atom: ATOM 19463 QD1 ILE 34 -0.730 3.042 3.591 1.00 0.00 Didn't type the following atom: ATOM 19474 QB ALA 35 -4.431 4.759 -3.294 1.00 0.00 Didn't type the following atom: ATOM 19521 QB LEU 38 0.160 6.318 0.184 1.00 0.00 Didn't type the following atom: ATOM 19522 QD1 LEU 38 1.561 4.044 0.721 1.00 0.00 Didn't type the following atom: ATOM 19523 QD2 LEU 38 3.581 6.393 0.590 1.00 0.00 Didn't type the following atom: ATOM 19524 QQD LEU 38 2.571 5.218 0.656 1.00 0.00 Didn't type the following atom: ATOM 19556 QB LEU 40 0.568 5.037 -3.457 1.00 0.00 Didn't type the following atom: ATOM 19557 QD1 LEU 40 3.113 5.290 -5.662 1.00 0.00 Didn't type the following atom: ATOM 19558 QD2 LEU 40 2.417 3.059 -3.527 1.00 0.00 Didn't type the following atom: ATOM 19559 QQD LEU 40 2.765 4.175 -4.595 1.00 0.00 Didn't type the following atom: ATOM 19588 QG GLU 42 -7.774 0.413 -4.051 1.00 0.00 Didn't type the following atom: ATOM 19615 QD ARG 43 -5.651 -2.732 -10.176 1.00 0.00 Didn't type the following atom: ATOM 19635 QB GLN 44 -0.216 1.574 -7.477 1.00 0.00 Didn't type the following atom: ATOM 19637 QE2 GLN 44 2.457 -0.105 -5.332 1.00 0.00 Didn't type the following atom: ATOM 19657 QG1 ILE 45 -0.640 1.107 -2.991 1.00 0.00 Didn't type the following atom: ATOM 19658 QG2 ILE 45 -1.698 -1.425 -1.018 1.00 0.00 Didn't type the following atom: ATOM 19659 QD1 ILE 45 -1.529 1.774 -0.985 1.00 0.00 Didn't type the following atom: ATOM 19682 QB LYS 46 -4.364 -4.067 -5.933 1.00 0.00 Didn't type the following atom: ATOM 19683 QG LYS 46 -4.337 -6.493 -5.460 1.00 0.00 Didn't type the following atom: ATOM 19708 QD1 ILE 47 -1.925 -4.585 -9.627 1.00 0.00 Didn't type the following atom: ATOM 19733 QB TRP 48 2.632 -2.541 -3.923 1.00 0.00 Didn't type the following atom: ATOM 19754 QB PHE 49 -0.662 -6.751 -1.277 1.00 0.00 Didn't type the following atom: ATOM 19755 QR PHE 49 -0.166 -4.493 1.125 1.00 0.00 Didn't type the following atom: ATOM 19816 QB ARG 52 4.641 -7.210 -1.005 1.00 0.00 Didn't type the following atom: ATOM 19817 QG ARG 52 5.366 -7.743 1.125 1.00 0.00 Didn't type the following atom: ATOM 19819 QH1 ARG 52 6.174 -5.828 3.509 1.00 0.00 Didn't type the following atom: ATOM 19847 QD ARG 53 1.120 -12.188 1.174 1.00 0.00 Didn't type the following atom: ATOM 19848 QH1 ARG 53 0.278 -9.379 1.827 1.00 0.00 Didn't type the following atom: ATOM 19975 QB ASP 59 12.959 -15.055 -4.587 0.00 0.00 Didn't type the following atom: ATOM 20003 QH1 ARG 60 15.950 -12.716 -4.587 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m15.pdb ############========== now at pdbs/nmr/1ftz-m15.pdb 478 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 20248 QG2 THR 4 4.846 7.762 -17.851 0.00 0.00 Didn't type the following atom: ATOM 20273 QB ARG 5 0.453 5.318 -13.224 0.00 0.00 Didn't type the following atom: ATOM 20274 QG ARG 5 0.066 4.273 -11.041 0.00 0.00 Didn't type the following atom: ATOM 20334 QB TYR 8 8.180 2.715 -3.777 1.00 0.00 Didn't type the following atom: ATOM 20335 QR TYR 8 6.547 0.707 -5.893 1.00 0.00 Didn't type the following atom: ATOM 20379 QH2 ARG 10 12.127 -0.708 2.416 1.00 0.00 Didn't type the following atom: ATOM 20420 QB GLN 12 6.459 5.146 -1.897 1.00 0.00 Didn't type the following atom: ATOM 20422 QE2 GLN 12 3.638 6.146 -3.893 1.00 0.00 Didn't type the following atom: ATOM 20437 QG2 THR 13 9.510 -0.722 -0.261 1.00 0.00 Didn't type the following atom: ATOM 20457 QB LEU 14 10.059 2.825 4.560 1.00 0.00 Didn't type the following atom: ATOM 20458 QD1 LEU 14 8.304 2.965 7.402 1.00 0.00 Didn't type the following atom: ATOM 20460 QQD LEU 14 9.295 3.987 6.817 1.00 0.00 Didn't type the following atom: ATOM 20476 QB GLU 15 4.620 4.624 3.467 1.00 0.00 Didn't type the following atom: ATOM 20477 QG GLU 15 2.465 4.805 4.274 1.00 0.00 Didn't type the following atom: ATOM 20497 QB LEU 16 4.456 -0.179 0.545 1.00 0.00 Didn't type the following atom: ATOM 20498 QD1 LEU 16 3.436 1.276 -1.713 1.00 0.00 Didn't type the following atom: ATOM 20499 QD2 LEU 16 1.271 -0.326 -0.180 1.00 0.00 Didn't type the following atom: ATOM 20500 QQD LEU 16 2.353 0.475 -0.947 1.00 0.00 Didn't type the following atom: ATOM 20516 QB GLU 17 7.643 -1.548 4.673 1.00 0.00 Didn't type the following atom: ATOM 20517 QG GLU 17 8.855 -2.545 3.046 1.00 0.00 Didn't type the following atom: ATOM 20541 QG LYS 18 4.975 1.197 7.689 1.00 0.00 Didn't type the following atom: ATOM 20543 QE LYS 18 1.564 1.072 8.777 1.00 0.00 Didn't type the following atom: ATOM 20544 QZ LYS 18 1.679 1.881 6.667 1.00 0.00 Didn't type the following atom: ATOM 20560 QB GLU 19 0.964 -0.479 4.011 1.00 0.00 Didn't type the following atom: ATOM 20561 QG GLU 19 -1.359 -0.547 4.011 1.00 0.00 Didn't type the following atom: ATOM 20582 QB PHE 20 3.143 -5.342 4.314 1.00 0.00 Didn't type the following atom: ATOM 20583 QR PHE 20 2.539 -8.538 3.759 1.00 0.00 Didn't type the following atom: ATOM 20622 QB PHE 22 -1.459 -1.925 7.960 1.00 0.00 Didn't type the following atom: ATOM 20623 QR PHE 22 -1.746 0.445 10.251 1.00 0.00 Didn't type the following atom: ATOM 20638 QB ASN 23 -4.601 -4.513 5.685 1.00 0.00 Didn't type the following atom: ATOM 20665 QG ARG 24 -1.924 -10.921 3.989 1.00 0.00 Didn't type the following atom: ATOM 20691 QR TYR 25 -4.097 -9.451 -0.470 1.00 0.00 Didn't type the following atom: ATOM 20711 QG1 ILE 26 -5.721 -0.949 2.263 1.00 0.00 Didn't type the following atom: ATOM 20712 QG2 ILE 26 -3.211 -2.824 2.566 1.00 0.00 Didn't type the following atom: ATOM 20713 QD1 ILE 26 -3.781 0.300 2.652 1.00 0.00 Didn't type the following atom: ATOM 20754 QG ARG 28 -11.476 0.614 -2.092 1.00 0.00 Didn't type the following atom: ATOM 20812 QG ARG 30 -5.591 0.908 5.099 1.00 0.00 Didn't type the following atom: ATOM 20840 QB ARG 31 -6.967 -0.162 -0.296 1.00 0.00 Didn't type the following atom: ATOM 20841 QG ARG 31 -4.582 0.155 -0.956 1.00 0.00 Didn't type the following atom: ATOM 20842 QD ARG 31 -4.456 -2.066 -1.329 1.00 0.00 Didn't type the following atom: ATOM 20843 QH1 ARG 31 -6.106 -2.099 -4.216 1.00 0.00 Didn't type the following atom: ATOM 20900 QG2 ILE 34 -2.456 2.914 0.858 1.00 0.00 Didn't type the following atom: ATOM 20901 QD1 ILE 34 -0.846 2.929 3.667 1.00 0.00 Didn't type the following atom: ATOM 20912 QB ALA 35 -4.386 4.727 -3.380 1.00 0.00 Didn't type the following atom: ATOM 20927 QB ASN 36 -6.362 9.062 -1.387 1.00 0.00 Didn't type the following atom: ATOM 20959 QB LEU 38 0.009 6.719 0.716 1.00 0.00 Didn't type the following atom: ATOM 20960 QD1 LEU 38 1.186 4.642 1.999 1.00 0.00 Didn't type the following atom: ATOM 20961 QD2 LEU 38 3.289 6.429 0.802 1.00 0.00 Didn't type the following atom: ATOM 20962 QQD LEU 38 2.238 5.535 1.401 1.00 0.00 Didn't type the following atom: ATOM 20994 QB LEU 40 0.933 4.417 -3.853 1.00 0.00 Didn't type the following atom: ATOM 20995 QD1 LEU 40 3.680 4.042 -5.470 1.00 0.00 Didn't type the following atom: ATOM 20996 QD2 LEU 40 1.592 1.837 -5.135 1.00 0.00 Didn't type the following atom: ATOM 20997 QQD LEU 40 2.636 2.939 -5.302 1.00 0.00 Didn't type the following atom: ATOM 21025 QB GLU 42 -6.323 1.186 -3.863 1.00 0.00 Didn't type the following atom: ATOM 21073 QB GLN 44 0.008 1.581 -8.273 1.00 0.00 Didn't type the following atom: ATOM 21074 QG GLN 44 2.053 0.409 -8.938 1.00 0.00 Didn't type the following atom: ATOM 21075 QE2 GLN 44 4.341 2.162 -8.189 1.00 0.00 Didn't type the following atom: ATOM 21095 QG1 ILE 45 -0.391 1.434 -3.315 1.00 0.00 Didn't type the following atom: ATOM 21096 QG2 ILE 45 -2.038 -1.064 -1.838 1.00 0.00 Didn't type the following atom: ATOM 21097 QD1 ILE 45 -1.808 2.154 -1.676 1.00 0.00 Didn't type the following atom: ATOM 21120 QB LYS 46 -3.951 -3.810 -5.820 1.00 0.00 Didn't type the following atom: ATOM 21123 QE LYS 46 -6.357 -3.851 -5.725 1.00 0.00 Didn't type the following atom: ATOM 21171 QB TRP 48 2.718 -2.303 -4.108 1.00 0.00 Didn't type the following atom: ATOM 21192 QB PHE 49 -0.626 -6.477 -1.727 1.00 0.00 Didn't type the following atom: ATOM 21193 QR PHE 49 -0.420 -3.935 0.430 1.00 0.00 Didn't type the following atom: ATOM 21254 QB ARG 52 4.788 -6.851 -0.990 1.00 0.00 Didn't type the following atom: ATOM 21255 QG ARG 52 4.773 -7.461 1.172 1.00 0.00 Didn't type the following atom: ATOM 21257 QH1 ARG 52 5.153 -9.104 3.644 1.00 0.00 Didn't type the following atom: ATOM 21286 QH1 ARG 53 -1.972 -10.586 1.153 1.00 0.00 Didn't type the following atom: ATOM 21287 QH2 ARG 53 -0.198 -8.021 1.223 1.00 0.00 Didn't type the following atom: ATOM 21306 QG MET 54 5.735 -12.669 -4.976 0.00 0.00 Didn't type the following atom: ATOM 21396 QB LYS 58 6.490 -13.763 1.685 0.00 0.00 Didn't type the following atom: ATOM 21438 QB ARG 60 14.765 -14.535 1.306 0.00 0.00 Didn't type the following atom: ATOM 21457 QG2 THR 61 12.399 -8.103 5.768 0.00 0.00 Didn't type the following atom: ATOM 21533 QG PRO 66 13.456 1.235 5.200 0.00 0.00 Didn't type the following atom: ATOM 21534 QD PRO 66 13.157 -1.013 5.544 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m16.pdb ############========== now at pdbs/nmr/1ftz-m16.pdb 479 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 21686 QG2 THR 4 6.657 -3.187 -11.498 0.00 0.00 Didn't type the following atom: ATOM 21714 QH1 ARG 5 3.772 0.282 -16.357 0.00 0.00 Didn't type the following atom: ATOM 21733 QB GLN 6 2.625 4.483 -9.847 0.00 0.00 Didn't type the following atom: ATOM 21772 QB TYR 8 7.881 2.404 -4.542 1.00 0.00 Didn't type the following atom: ATOM 21773 QR TYR 8 6.718 0.581 -7.088 1.00 0.00 Didn't type the following atom: ATOM 21814 QG ARG 10 12.656 2.905 1.573 1.00 0.00 Didn't type the following atom: ATOM 21816 QH1 ARG 10 13.388 -0.260 0.197 1.00 0.00 Didn't type the following atom: ATOM 21858 QB GLN 12 6.762 4.933 -2.128 1.00 0.00 Didn't type the following atom: ATOM 21859 QG GLN 12 4.784 6.345 -1.684 1.00 0.00 Didn't type the following atom: ATOM 21860 QE2 GLN 12 3.667 6.651 -4.481 1.00 0.00 Didn't type the following atom: ATOM 21875 QG2 THR 13 9.518 -0.872 -0.549 1.00 0.00 Didn't type the following atom: ATOM 21895 QB LEU 14 10.103 2.927 3.989 1.00 0.00 Didn't type the following atom: ATOM 21914 QB GLU 15 4.665 4.738 3.243 1.00 0.00 Didn't type the following atom: ATOM 21935 QB LEU 16 4.451 -0.355 0.459 1.00 0.00 Didn't type the following atom: ATOM 21936 QD1 LEU 16 3.317 2.396 -0.676 1.00 0.00 Didn't type the following atom: ATOM 21937 QD2 LEU 16 2.679 -0.327 -1.830 1.00 0.00 Didn't type the following atom: ATOM 21938 QQD LEU 16 2.998 1.034 -1.253 1.00 0.00 Didn't type the following atom: ATOM 21955 QG GLU 17 8.654 -2.963 3.104 1.00 0.00 Didn't type the following atom: ATOM 21979 QG LYS 18 4.328 1.625 7.095 1.00 0.00 Didn't type the following atom: ATOM 21998 QB GLU 19 1.007 -0.487 3.981 1.00 0.00 Didn't type the following atom: ATOM 21999 QG GLU 19 -0.855 0.681 4.673 1.00 0.00 Didn't type the following atom: ATOM 22020 QB PHE 20 3.698 -5.055 4.185 1.00 0.00 Didn't type the following atom: ATOM 22021 QR PHE 20 2.841 -8.223 3.609 1.00 0.00 Didn't type the following atom: ATOM 22060 QB PHE 22 -1.961 -2.276 7.727 1.00 0.00 Didn't type the following atom: ATOM 22061 QR PHE 22 -2.712 0.206 9.812 1.00 0.00 Didn't type the following atom: ATOM 22102 QB ARG 24 -0.675 -9.161 3.782 1.00 0.00 Didn't type the following atom: ATOM 22149 QG1 ILE 26 -7.001 -1.426 2.846 1.00 0.00 Didn't type the following atom: ATOM 22150 QG2 ILE 26 -4.258 -3.177 2.346 1.00 0.00 Didn't type the following atom: ATOM 22151 QD1 ILE 26 -5.091 -0.162 3.039 1.00 0.00 Didn't type the following atom: ATOM 22192 QG ARG 28 -11.216 0.796 -2.482 1.00 0.00 Didn't type the following atom: ATOM 22223 QH1 ARG 29 -9.911 5.380 4.434 1.00 0.00 Didn't type the following atom: ATOM 22250 QG ARG 30 -6.413 1.239 5.417 1.00 0.00 Didn't type the following atom: ATOM 22251 QD ARG 30 -7.361 3.454 5.981 1.00 0.00 Didn't type the following atom: ATOM 22278 QB ARG 31 -7.356 0.093 -0.444 1.00 0.00 Didn't type the following atom: ATOM 22279 QG ARG 31 -4.922 0.534 -0.907 1.00 0.00 Didn't type the following atom: ATOM 22302 QG1 ILE 32 -9.782 3.549 -3.114 1.00 0.00 Didn't type the following atom: ATOM 22338 QG2 ILE 34 -2.722 2.857 1.428 1.00 0.00 Didn't type the following atom: ATOM 22339 QD1 ILE 34 -1.496 2.966 4.471 1.00 0.00 Didn't type the following atom: ATOM 22350 QB ALA 35 -4.560 4.804 -2.991 1.00 0.00 Didn't type the following atom: ATOM 22397 QB LEU 38 -0.051 6.242 0.842 1.00 0.00 Didn't type the following atom: ATOM 22398 QD1 LEU 38 1.112 3.901 1.591 1.00 0.00 Didn't type the following atom: ATOM 22399 QD2 LEU 38 3.138 5.657 0.108 1.00 0.00 Didn't type the following atom: ATOM 22400 QQD LEU 38 2.125 4.779 0.850 1.00 0.00 Didn't type the following atom: ATOM 22432 QB LEU 40 1.570 4.443 -3.491 1.00 0.00 Didn't type the following atom: ATOM 22433 QD1 LEU 40 3.657 4.492 -6.059 1.00 0.00 Didn't type the following atom: ATOM 22434 QD2 LEU 40 2.695 1.979 -4.529 1.00 0.00 Didn't type the following atom: ATOM 22435 QQD LEU 40 3.176 3.235 -5.294 1.00 0.00 Didn't type the following atom: ATOM 22464 QG GLU 42 -6.569 2.005 -4.188 1.00 0.00 Didn't type the following atom: ATOM 22491 QD ARG 43 -2.485 -2.658 -10.908 1.00 0.00 Didn't type the following atom: ATOM 22511 QB GLN 44 0.447 1.659 -7.278 1.00 0.00 Didn't type the following atom: ATOM 22512 QG GLN 44 2.633 1.331 -7.992 1.00 0.00 Didn't type the following atom: ATOM 22533 QG1 ILE 45 -0.331 1.284 -3.120 1.00 0.00 Didn't type the following atom: ATOM 22534 QG2 ILE 45 -1.788 -1.229 -1.603 1.00 0.00 Didn't type the following atom: ATOM 22535 QD1 ILE 45 -2.129 2.253 -2.082 1.00 0.00 Didn't type the following atom: ATOM 22583 QG2 ILE 47 2.874 -5.593 -9.331 1.00 0.00 Didn't type the following atom: ATOM 22584 QD1 ILE 47 0.417 -3.840 -11.295 1.00 0.00 Didn't type the following atom: ATOM 22609 QB TRP 48 2.778 -2.318 -4.178 1.00 0.00 Didn't type the following atom: ATOM 22631 QR PHE 49 -0.409 -3.932 0.502 1.00 0.00 Didn't type the following atom: ATOM 22692 QB ARG 52 4.620 -6.547 -0.708 1.00 0.00 Didn't type the following atom: ATOM 22693 QG ARG 52 4.702 -6.892 1.567 1.00 0.00 Didn't type the following atom: ATOM 22722 QG ARG 53 1.204 -10.155 -0.468 1.00 0.00 Didn't type the following atom: ATOM 22723 QD ARG 53 0.136 -11.170 1.341 1.00 0.00 Didn't type the following atom: ATOM 22768 QB LYS 55 9.339 -9.454 -1.648 0.00 0.00 Didn't type the following atom: ATOM 22772 QZ LYS 55 11.091 -4.722 -3.629 0.00 0.00 Didn't type the following atom: ATOM 22808 QG LYS 57 14.881 -8.198 -0.205 0.00 0.00 Didn't type the following atom: ATOM 22809 QD LYS 57 16.711 -9.585 -0.142 0.00 0.00 Didn't type the following atom: ATOM 22810 QE LYS 57 16.799 -9.356 -2.549 0.00 0.00 Didn't type the following atom: ATOM 22834 QB LYS 58 9.614 -8.479 2.392 0.00 0.00 Didn't type the following atom: ATOM 22836 QD LYS 58 12.725 -7.139 1.206 0.00 0.00 Didn't type the following atom: ATOM 23007 QB HIS 68 11.969 0.124 -3.581 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m17.pdb ############========== now at pdbs/nmr/1ftz-m17.pdb 480 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 23053 QB SER 1 0.275 10.511 -6.603 0.00 0.00 Didn't type the following atom: ATOM 23149 QB ARG 5 1.612 8.301 -7.849 0.00 0.00 Didn't type the following atom: ATOM 23151 QD ARG 5 4.381 7.497 -6.969 0.00 0.00 Didn't type the following atom: ATOM 23210 QB TYR 8 8.156 3.284 -4.193 1.00 0.00 Didn't type the following atom: ATOM 23211 QR TYR 8 7.110 1.552 -6.851 1.00 0.00 Didn't type the following atom: ATOM 23296 QB GLN 12 6.826 5.301 -1.770 1.00 0.00 Didn't type the following atom: ATOM 23298 QE2 GLN 12 3.525 6.123 -4.135 1.00 0.00 Didn't type the following atom: ATOM 23352 QB GLU 15 4.781 4.806 3.650 1.00 0.00 Didn't type the following atom: ATOM 23373 QB LEU 16 4.679 0.123 0.665 1.00 0.00 Didn't type the following atom: ATOM 23374 QD1 LEU 16 3.439 2.033 -1.176 1.00 0.00 Didn't type the following atom: ATOM 23375 QD2 LEU 16 1.497 0.006 0.109 1.00 0.00 Didn't type the following atom: ATOM 23376 QQD LEU 16 2.468 1.019 -0.534 1.00 0.00 Didn't type the following atom: ATOM 23416 QB LYS 18 5.481 0.701 7.816 1.00 0.00 Didn't type the following atom: ATOM 23436 QB GLU 19 1.121 -0.319 4.131 1.00 0.00 Didn't type the following atom: ATOM 23437 QG GLU 19 -0.559 1.092 4.521 1.00 0.00 Didn't type the following atom: ATOM 23458 QB PHE 20 3.388 -5.037 4.416 1.00 0.00 Didn't type the following atom: ATOM 23459 QR PHE 20 2.291 -8.065 3.566 1.00 0.00 Didn't type the following atom: ATOM 23498 QB PHE 22 -1.876 -2.080 7.619 1.00 0.00 Didn't type the following atom: ATOM 23499 QR PHE 22 -3.364 -0.008 9.581 1.00 0.00 Didn't type the following atom: ATOM 23515 QD2 ASN 23 -2.728 -3.548 4.700 1.00 0.00 Didn't type the following atom: ATOM 23541 QG ARG 24 -1.290 -10.747 2.473 1.00 0.00 Didn't type the following atom: ATOM 23567 QR TYR 25 -4.390 -9.290 -1.781 1.00 0.00 Didn't type the following atom: ATOM 23587 QG1 ILE 26 -3.813 -2.727 0.893 1.00 0.00 Didn't type the following atom: ATOM 23588 QG2 ILE 26 -5.156 -1.066 3.395 1.00 0.00 Didn't type the following atom: ATOM 23589 QD1 ILE 26 -3.081 -0.514 1.059 1.00 0.00 Didn't type the following atom: ATOM 23630 QG ARG 28 -12.512 1.680 -1.192 1.00 0.00 Didn't type the following atom: ATOM 23661 QH1 ARG 29 -9.474 5.427 5.029 1.00 0.00 Didn't type the following atom: ATOM 23688 QG ARG 30 -5.493 0.716 4.959 1.00 0.00 Didn't type the following atom: ATOM 23691 QH2 ARG 30 -1.803 2.547 7.348 1.00 0.00 Didn't type the following atom: ATOM 23716 QB ARG 31 -7.815 0.253 -0.590 1.00 0.00 Didn't type the following atom: ATOM 23717 QG ARG 31 -5.601 0.464 -1.658 1.00 0.00 Didn't type the following atom: ATOM 23755 QB ASP 33 -7.565 5.822 3.743 1.00 0.00 Didn't type the following atom: ATOM 23775 QG1 ILE 34 -3.361 2.973 3.666 1.00 0.00 Didn't type the following atom: ATOM 23776 QG2 ILE 34 -1.655 2.901 0.764 1.00 0.00 Didn't type the following atom: ATOM 23777 QD1 ILE 34 -1.163 3.643 3.963 1.00 0.00 Didn't type the following atom: ATOM 23788 QB ALA 35 -4.655 4.716 -3.305 1.00 0.00 Didn't type the following atom: ATOM 23803 QB ASN 36 -5.928 9.246 -0.868 1.00 0.00 Didn't type the following atom: ATOM 23835 QB LEU 38 0.162 6.048 0.656 1.00 0.00 Didn't type the following atom: ATOM 23836 QD1 LEU 38 1.218 3.992 1.971 1.00 0.00 Didn't type the following atom: ATOM 23837 QD2 LEU 38 3.364 5.432 0.422 1.00 0.00 Didn't type the following atom: ATOM 23838 QQD LEU 38 2.291 4.712 1.196 1.00 0.00 Didn't type the following atom: ATOM 23870 QB LEU 40 0.734 4.267 -3.604 1.00 0.00 Didn't type the following atom: ATOM 23871 QD1 LEU 40 3.520 3.767 -5.315 1.00 0.00 Didn't type the following atom: ATOM 23872 QD2 LEU 40 1.627 1.620 -4.254 1.00 0.00 Didn't type the following atom: ATOM 23873 QQD LEU 40 2.574 2.694 -4.784 1.00 0.00 Didn't type the following atom: ATOM 23949 QB GLN 44 0.108 1.278 -7.706 1.00 0.00 Didn't type the following atom: ATOM 23971 QG1 ILE 45 -1.186 0.949 -3.368 1.00 0.00 Didn't type the following atom: ATOM 23972 QG2 ILE 45 -2.713 -1.680 -2.003 1.00 0.00 Didn't type the following atom: ATOM 23973 QD1 ILE 45 -2.935 1.679 -2.092 1.00 0.00 Didn't type the following atom: ATOM 23997 QG LYS 46 -4.126 -6.928 -5.857 1.00 0.00 Didn't type the following atom: ATOM 24022 QD1 ILE 47 -1.990 -5.809 -9.624 1.00 0.00 Didn't type the following atom: ATOM 24047 QB TRP 48 2.240 -2.571 -4.001 1.00 0.00 Didn't type the following atom: ATOM 24068 QB PHE 49 -1.040 -6.461 -1.166 1.00 0.00 Didn't type the following atom: ATOM 24069 QR PHE 49 -0.602 -3.778 0.821 1.00 0.00 Didn't type the following atom: ATOM 24130 QB ARG 52 3.642 -7.501 0.058 1.00 0.00 Didn't type the following atom: ATOM 24131 QG ARG 52 5.013 -6.114 1.125 1.00 0.00 Didn't type the following atom: ATOM 24132 QD ARG 52 6.026 -8.107 2.124 1.00 0.00 Didn't type the following atom: ATOM 24160 QG ARG 53 1.134 -10.613 -0.442 1.00 0.00 Didn't type the following atom: ATOM 24161 QD ARG 53 -0.903 -11.512 0.294 1.00 0.00 Didn't type the following atom: ATOM 24181 QB MET 54 4.051 -13.071 -4.424 0.00 0.00 Didn't type the following atom: ATOM 24182 QG MET 54 5.208 -15.203 -4.871 0.00 0.00 Didn't type the following atom: ATOM 24206 QB LYS 55 8.427 -10.688 -0.900 0.00 0.00 Didn't type the following atom: ATOM 24289 QB ASP 59 7.182 -15.260 -0.469 0.00 0.00 Didn't type the following atom: ATOM 24426 QB GLU 67 12.732 -23.068 3.213 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m18.pdb ############========== now at pdbs/nmr/1ftz-m18.pdb 481 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 24589 QD ARG 5 16.931 2.686 -14.131 0.00 0.00 Didn't type the following atom: ATOM 24611 QE2 GLN 6 7.968 3.044 -8.921 0.00 0.00 Didn't type the following atom: ATOM 24649 QR TYR 8 6.638 2.279 -6.393 1.00 0.00 Didn't type the following atom: ATOM 24693 QH2 ARG 10 10.509 -0.119 2.635 1.00 0.00 Didn't type the following atom: ATOM 24734 QB GLN 12 7.956 5.772 -1.732 1.00 0.00 Didn't type the following atom: ATOM 24735 QG GLN 12 5.832 6.850 -1.163 1.00 0.00 Didn't type the following atom: ATOM 24736 QE2 GLN 12 4.786 5.472 -3.788 1.00 0.00 Didn't type the following atom: ATOM 24751 QG2 THR 13 9.465 -0.600 -0.660 1.00 0.00 Didn't type the following atom: ATOM 24790 QB GLU 15 5.093 4.828 2.653 1.00 0.00 Didn't type the following atom: ATOM 24811 QB LEU 16 5.416 0.492 0.300 1.00 0.00 Didn't type the following atom: ATOM 24812 QD1 LEU 16 2.501 -1.034 -0.230 1.00 0.00 Didn't type the following atom: ATOM 24813 QD2 LEU 16 2.612 1.825 -0.761 1.00 0.00 Didn't type the following atom: ATOM 24814 QQD LEU 16 2.557 0.395 -0.495 1.00 0.00 Didn't type the following atom: ATOM 24855 QG LYS 18 3.827 1.929 6.801 1.00 0.00 Didn't type the following atom: ATOM 24874 QB GLU 19 1.448 -0.235 3.183 1.00 0.00 Didn't type the following atom: ATOM 24875 QG GLU 19 -0.992 -0.187 3.475 1.00 0.00 Didn't type the following atom: ATOM 24896 QB PHE 20 3.923 -4.805 3.952 1.00 0.00 Didn't type the following atom: ATOM 24897 QR PHE 20 3.016 -7.869 2.970 1.00 0.00 Didn't type the following atom: ATOM 24936 QB PHE 22 -1.019 -1.702 7.246 1.00 0.00 Didn't type the following atom: ATOM 24937 QR PHE 22 -3.661 -0.471 8.741 1.00 0.00 Didn't type the following atom: ATOM 24952 QB ASN 23 -4.917 -5.124 6.279 1.00 0.00 Didn't type the following atom: ATOM 24979 QG ARG 24 -1.637 -10.396 2.692 1.00 0.00 Didn't type the following atom: ATOM 25026 QG2 ILE 26 -5.634 -1.407 4.487 1.00 0.00 Didn't type the following atom: ATOM 25027 QD1 ILE 26 -3.383 -1.205 2.240 1.00 0.00 Didn't type the following atom: ATOM 25068 QG ARG 28 -11.156 0.804 -2.645 1.00 0.00 Didn't type the following atom: ATOM 25126 QG ARG 30 -6.589 0.886 5.446 1.00 0.00 Didn't type the following atom: ATOM 25154 QB ARG 31 -7.427 -0.203 -0.318 1.00 0.00 Didn't type the following atom: ATOM 25155 QG ARG 31 -4.992 -0.322 -0.636 1.00 0.00 Didn't type the following atom: ATOM 25178 QG1 ILE 32 -9.489 3.525 -3.123 1.00 0.00 Didn't type the following atom: ATOM 25214 QG2 ILE 34 -2.625 2.809 1.432 1.00 0.00 Didn't type the following atom: ATOM 25215 QD1 ILE 34 -1.287 2.751 4.407 1.00 0.00 Didn't type the following atom: ATOM 25226 QB ALA 35 -4.207 4.531 -2.769 1.00 0.00 Didn't type the following atom: ATOM 25241 QB ASN 36 -6.481 8.979 -0.885 1.00 0.00 Didn't type the following atom: ATOM 25273 QB LEU 38 0.192 6.382 -0.146 1.00 0.00 Didn't type the following atom: ATOM 25274 QD1 LEU 38 1.618 4.248 0.767 1.00 0.00 Didn't type the following atom: ATOM 25275 QD2 LEU 38 3.493 6.604 -0.003 1.00 0.00 Didn't type the following atom: ATOM 25276 QQD LEU 38 2.555 5.426 0.382 1.00 0.00 Didn't type the following atom: ATOM 25308 QB LEU 40 0.127 4.684 -3.518 1.00 0.00 Didn't type the following atom: ATOM 25309 QD1 LEU 40 2.863 5.546 -5.573 1.00 0.00 Didn't type the following atom: ATOM 25310 QD2 LEU 40 2.647 3.737 -3.034 1.00 0.00 Didn't type the following atom: ATOM 25311 QQD LEU 40 2.755 4.641 -4.303 1.00 0.00 Didn't type the following atom: ATOM 25340 QG GLU 42 -7.683 1.013 -3.877 1.00 0.00 Didn't type the following atom: ATOM 25388 QG GLN 44 1.741 0.021 -6.083 1.00 0.00 Didn't type the following atom: ATOM 25389 QE2 GLN 44 3.868 1.596 -5.033 1.00 0.00 Didn't type the following atom: ATOM 25409 QG1 ILE 45 -0.732 0.517 -2.618 1.00 0.00 Didn't type the following atom: ATOM 25410 QG2 ILE 45 -2.194 -2.117 -1.417 1.00 0.00 Didn't type the following atom: ATOM 25411 QD1 ILE 45 -2.511 1.430 -1.475 1.00 0.00 Didn't type the following atom: ATOM 25434 QB LYS 46 -4.022 -4.347 -6.659 1.00 0.00 Didn't type the following atom: ATOM 25485 QB TRP 48 2.522 -2.778 -4.029 1.00 0.00 Didn't type the following atom: ATOM 25507 QR PHE 49 -0.230 -4.430 0.689 1.00 0.00 Didn't type the following atom: ATOM 25568 QB ARG 52 4.423 -7.298 -0.461 1.00 0.00 Didn't type the following atom: ATOM 25598 QG ARG 53 1.514 -12.826 -1.596 1.00 0.00 Didn't type the following atom: ATOM 25644 QB LYS 55 8.045 -11.443 -0.665 0.00 0.00 Didn't type the following atom: ATOM 25687 QZ LYS 57 15.640 -15.572 3.532 0.00 0.00 Didn't type the following atom: ATOM 25710 QB LYS 58 8.266 -13.393 3.024 0.00 0.00 Didn't type the following atom: ATOM 25727 QB ASP 59 7.113 -16.024 -0.443 0.00 0.00 Didn't type the following atom: ATOM 25754 QD ARG 60 6.967 -19.144 -3.537 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m19.pdb ############========== now at pdbs/nmr/1ftz-m19.pdb 482 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 Didn't type the following atom: ATOM 26048 QG GLN 6 4.043 5.693 -8.636 0.00 0.00 Didn't type the following atom: ATOM 26086 QB TYR 8 8.130 2.549 -4.381 1.00 0.00 Didn't type the following atom: ATOM 26087 QR TYR 8 6.098 0.985 -6.493 1.00 0.00 Didn't type the following atom: ATOM 26130 QH1 ARG 10 11.582 2.011 3.184 1.00 0.00 Didn't type the following atom: ATOM 26172 QB GLN 12 7.271 4.935 -1.898 1.00 0.00 Didn't type the following atom: ATOM 26173 QG GLN 12 4.999 5.702 -1.442 1.00 0.00 Didn't type the following atom: ATOM 26174 QE2 GLN 12 4.543 4.287 -4.286 1.00 0.00 Didn't type the following atom: ATOM 26209 QB LEU 14 10.164 3.063 4.740 1.00 0.00 Didn't type the following atom: ATOM 26228 QB GLU 15 4.797 4.682 3.230 1.00 0.00 Didn't type the following atom: ATOM 26249 QB LEU 16 4.813 -0.296 0.416 1.00 0.00 Didn't type the following atom: ATOM 26250 QD1 LEU 16 3.617 1.468 -1.615 1.00 0.00 Didn't type the following atom: ATOM 26251 QD2 LEU 16 1.752 -0.668 -0.357 1.00 0.00 Didn't type the following atom: ATOM 26252 QQD LEU 16 2.685 0.400 -0.986 1.00 0.00 Didn't type the following atom: ATOM 26292 QB LYS 18 5.013 1.068 7.482 1.00 0.00 Didn't type the following atom: ATOM 26293 QG LYS 18 2.800 1.347 8.532 1.00 0.00 Didn't type the following atom: ATOM 26312 QB GLU 19 1.214 -0.776 3.365 1.00 0.00 Didn't type the following atom: ATOM 26313 QG GLU 19 -1.152 -0.386 3.918 1.00 0.00 Didn't type the following atom: ATOM 26335 QR PHE 20 2.666 -8.458 3.706 1.00 0.00 Didn't type the following atom: ATOM 26374 QB PHE 22 -1.256 -1.457 7.389 1.00 0.00 Didn't type the following atom: ATOM 26375 QR PHE 22 -3.459 0.465 8.908 1.00 0.00 Didn't type the following atom: ATOM 26417 QG ARG 24 -0.102 -10.254 3.873 1.00 0.00 Didn't type the following atom: ATOM 26443 QR TYR 25 -3.790 -8.259 -1.525 1.00 0.00 Didn't type the following atom: ATOM 26463 QG1 ILE 26 -4.067 -2.308 2.187 1.00 0.00 Didn't type the following atom: ATOM 26464 QG2 ILE 26 -5.780 -1.550 4.657 1.00 0.00 Didn't type the following atom: ATOM 26465 QD1 ILE 26 -4.269 0.065 2.405 1.00 0.00 Didn't type the following atom: ATOM 26506 QG ARG 28 -10.566 0.554 -2.848 1.00 0.00 Didn't type the following atom: ATOM 26563 QB ARG 30 -8.021 0.393 4.446 1.00 0.00 Didn't type the following atom: ATOM 26592 QB ARG 31 -7.178 -0.196 -0.250 1.00 0.00 Didn't type the following atom: ATOM 26593 QG ARG 31 -4.727 -0.320 -0.562 1.00 0.00 Didn't type the following atom: ATOM 26594 QD ARG 31 -5.003 -1.406 -2.584 1.00 0.00 Didn't type the following atom: ATOM 26595 QH1 ARG 31 -5.835 -3.671 -0.091 1.00 0.00 Didn't type the following atom: ATOM 26616 QG1 ILE 32 -9.687 3.661 -3.206 1.00 0.00 Didn't type the following atom: ATOM 26631 QB ASP 33 -8.331 5.444 3.233 1.00 0.00 Didn't type the following atom: ATOM 26652 QG2 ILE 34 -2.581 2.853 1.019 1.00 0.00 Didn't type the following atom: ATOM 26653 QD1 ILE 34 -0.723 3.048 3.745 1.00 0.00 Didn't type the following atom: ATOM 26664 QB ALA 35 -4.456 4.868 -3.157 1.00 0.00 Didn't type the following atom: ATOM 26711 QB LEU 38 0.049 6.334 0.167 1.00 0.00 Didn't type the following atom: ATOM 26712 QD1 LEU 38 1.525 4.086 0.678 1.00 0.00 Didn't type the following atom: ATOM 26713 QD2 LEU 38 3.447 6.481 0.442 1.00 0.00 Didn't type the following atom: ATOM 26714 QQD LEU 38 2.486 5.283 0.560 1.00 0.00 Didn't type the following atom: ATOM 26746 QB LEU 40 0.492 4.990 -3.629 1.00 0.00 Didn't type the following atom: ATOM 26747 QD1 LEU 40 2.761 5.080 -6.150 1.00 0.00 Didn't type the following atom: ATOM 26748 QD2 LEU 40 2.211 2.844 -3.937 1.00 0.00 Didn't type the following atom: ATOM 26749 QQD LEU 40 2.486 3.962 -5.044 1.00 0.00 Didn't type the following atom: ATOM 26778 QG GLU 42 -7.302 1.701 -3.874 1.00 0.00 Didn't type the following atom: ATOM 26825 QB GLN 44 -0.052 1.820 -7.176 1.00 0.00 Didn't type the following atom: ATOM 26826 QG GLN 44 2.230 1.476 -7.376 1.00 0.00 Didn't type the following atom: ATOM 26847 QG1 ILE 45 -0.490 1.200 -2.999 1.00 0.00 Didn't type the following atom: ATOM 26848 QG2 ILE 45 -1.960 -1.331 -1.311 1.00 0.00 Didn't type the following atom: ATOM 26849 QD1 ILE 45 -1.842 2.010 -1.325 1.00 0.00 Didn't type the following atom: ATOM 26872 QB LYS 46 -3.963 -3.961 -6.460 1.00 0.00 Didn't type the following atom: ATOM 26923 QB TRP 48 2.618 -2.428 -3.886 1.00 0.00 Didn't type the following atom: ATOM 26944 QB PHE 49 -0.969 -6.613 -1.947 1.00 0.00 Didn't type the following atom: ATOM 26945 QR PHE 49 -0.824 -4.516 0.643 1.00 0.00 Didn't type the following atom: ATOM 26980 QB ASN 51 5.180 -6.649 -4.613 1.00 0.00 Didn't type the following atom: ATOM 27006 QB ARG 52 4.438 -7.538 -0.141 1.00 0.00 Didn't type the following atom: ATOM 27008 QD ARG 52 7.496 -7.302 -0.840 1.00 0.00 Didn't type the following atom: ATOM 27039 QH2 ARG 53 0.092 -8.374 0.400 1.00 0.00 Didn't type the following atom: ATOM 27058 QG MET 54 3.604 -12.353 4.554 0.00 0.00 Didn't type the following atom: ATOM 27082 QB LYS 55 8.332 -11.947 -0.676 0.00 0.00 Didn't type the following atom: ATOM 27148 QB LYS 58 10.249 -9.990 1.864 0.00 0.00 Didn't type the following atom: ATOM 27192 QD ARG 60 11.161 -16.078 7.018 0.00 0.00 Didn't type the following atom: ATOM 27193 QH1 ARG 60 11.437 -17.323 4.463 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m2.pdb ############========== now at pdbs/nmr/1ftz-m2.pdb 483 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 1640 QB TYR 8 7.527 3.177 -4.467 1.00 0.00 Didn't type the following atom: ATOM 1641 QR TYR 8 5.645 2.352 -7.048 1.00 0.00 Didn't type the following atom: ATOM 1726 QB GLN 12 7.172 5.342 -1.588 1.00 0.00 Didn't type the following atom: ATOM 1727 QG GLN 12 4.848 5.738 -1.130 1.00 0.00 Didn't type the following atom: ATOM 1728 QE2 GLN 12 3.564 4.929 -3.744 1.00 0.00 Didn't type the following atom: ATOM 1743 QG2 THR 13 9.558 -0.729 -0.031 1.00 0.00 Didn't type the following atom: ATOM 1764 QD1 LEU 14 8.478 3.054 7.715 1.00 0.00 Didn't type the following atom: ATOM 1765 QD2 LEU 14 10.271 5.224 6.521 1.00 0.00 Didn't type the following atom: ATOM 1766 QQD LEU 14 9.375 4.139 7.118 1.00 0.00 Didn't type the following atom: ATOM 1782 QB GLU 15 4.761 4.776 3.590 1.00 0.00 Didn't type the following atom: ATOM 1803 QB LEU 16 4.549 0.018 0.787 1.00 0.00 Didn't type the following atom: ATOM 1804 QD1 LEU 16 3.926 1.912 -1.317 1.00 0.00 Didn't type the following atom: ATOM 1805 QD2 LEU 16 1.431 0.682 -0.026 1.00 0.00 Didn't type the following atom: ATOM 1806 QQD LEU 16 2.679 1.297 -0.671 1.00 0.00 Didn't type the following atom: ATOM 1846 QB LYS 18 4.934 0.683 7.960 1.00 0.00 Didn't type the following atom: ATOM 1866 QB GLU 19 1.004 -0.336 4.339 1.00 0.00 Didn't type the following atom: ATOM 1867 QG GLU 19 -0.738 0.952 4.645 1.00 0.00 Didn't type the following atom: ATOM 1888 QB PHE 20 3.251 -5.062 3.944 1.00 0.00 Didn't type the following atom: ATOM 1889 QR PHE 20 1.933 -8.069 3.180 1.00 0.00 Didn't type the following atom: ATOM 1928 QB PHE 22 -1.250 -2.324 8.218 1.00 0.00 Didn't type the following atom: ATOM 1929 QR PHE 22 -2.835 -0.852 10.687 1.00 0.00 Didn't type the following atom: ATOM 1944 QB ASN 23 -3.773 -4.618 5.234 1.00 0.00 Didn't type the following atom: ATOM 1971 QG ARG 24 -1.358 -10.905 2.962 1.00 0.00 Didn't type the following atom: ATOM 1997 QR TYR 25 -4.722 -9.593 -1.022 1.00 0.00 Didn't type the following atom: ATOM 2017 QG1 ILE 26 -3.598 -2.739 1.463 1.00 0.00 Didn't type the following atom: ATOM 2018 QG2 ILE 26 -4.665 -1.226 4.112 1.00 0.00 Didn't type the following atom: ATOM 2019 QD1 ILE 26 -2.771 -0.572 1.558 1.00 0.00 Didn't type the following atom: ATOM 2060 QG ARG 28 -11.753 0.561 -2.011 1.00 0.00 Didn't type the following atom: ATOM 2118 QG ARG 30 -5.489 1.009 4.881 1.00 0.00 Didn't type the following atom: ATOM 2146 QB ARG 31 -7.131 -0.155 -0.427 1.00 0.00 Didn't type the following atom: ATOM 2147 QG ARG 31 -4.749 -0.148 -1.085 1.00 0.00 Didn't type the following atom: ATOM 2148 QD ARG 31 -5.463 -1.568 -2.724 1.00 0.00 Didn't type the following atom: ATOM 2206 QG2 ILE 34 -2.352 2.879 0.747 1.00 0.00 Didn't type the following atom: ATOM 2207 QD1 ILE 34 -0.910 2.948 3.750 1.00 0.00 Didn't type the following atom: ATOM 2218 QB ALA 35 -4.533 4.689 -3.478 1.00 0.00 Didn't type the following atom: ATOM 2265 QB LEU 38 0.088 6.335 0.518 1.00 0.00 Didn't type the following atom: ATOM 2266 QD1 LEU 38 1.334 4.033 1.289 1.00 0.00 Didn't type the following atom: ATOM 2267 QD2 LEU 38 3.386 6.143 0.626 1.00 0.00 Didn't type the following atom: ATOM 2268 QQD LEU 38 2.360 5.088 0.958 1.00 0.00 Didn't type the following atom: ATOM 2300 QB LEU 40 0.778 4.564 -3.666 1.00 0.00 Didn't type the following atom: ATOM 2301 QD1 LEU 40 2.451 3.725 -6.602 1.00 0.00 Didn't type the following atom: ATOM 2302 QD2 LEU 40 2.374 2.204 -3.849 1.00 0.00 Didn't type the following atom: ATOM 2303 QQD LEU 40 2.412 2.964 -5.226 1.00 0.00 Didn't type the following atom: ATOM 2332 QG GLU 42 -7.940 1.083 -4.202 1.00 0.00 Didn't type the following atom: ATOM 2401 QG1 ILE 45 -0.435 1.246 -3.366 1.00 0.00 Didn't type the following atom: ATOM 2402 QG2 ILE 45 -2.011 -1.132 -1.705 1.00 0.00 Didn't type the following atom: ATOM 2403 QD1 ILE 45 -1.724 2.129 -1.678 1.00 0.00 Didn't type the following atom: ATOM 2452 QD1 ILE 47 -2.090 -4.580 -9.960 1.00 0.00 Didn't type the following atom: ATOM 2477 QB TRP 48 2.237 -2.482 -4.177 1.00 0.00 Didn't type the following atom: ATOM 2498 QB PHE 49 -1.389 -6.276 -1.406 1.00 0.00 Didn't type the following atom: ATOM 2499 QR PHE 49 -0.584 -3.865 0.802 1.00 0.00 Didn't type the following atom: ATOM 2517 QB GLN 50 -0.061 -8.717 -6.093 1.00 0.00 Didn't type the following atom: ATOM 2560 QB ARG 52 3.678 -7.191 -0.281 1.00 0.00 Didn't type the following atom: ATOM 2561 QG ARG 52 4.896 -6.030 1.161 1.00 0.00 Didn't type the following atom: ATOM 2562 QD ARG 52 6.121 -8.074 1.681 1.00 0.00 Didn't type the following atom: ATOM 2591 QD ARG 53 1.235 -11.577 -0.774 1.00 0.00 Didn't type the following atom: ATOM 2592 QH1 ARG 53 -1.252 -10.160 -1.426 1.00 0.00 Didn't type the following atom: ATOM 2611 QB MET 54 6.010 -12.140 5.030 0.00 0.00 Didn't type the following atom: ATOM 2706 QZ LYS 58 7.706 -5.029 -0.005 0.00 0.00 Didn't type the following atom: ATOM 2719 QB ASP 59 9.346 -10.545 4.613 0.00 0.00 Didn't type the following atom: ATOM 2784 QD1 LEU 62 12.648 -2.103 7.692 0.00 0.00 Didn't type the following atom: ATOM 2786 QQD LEU 62 13.138 -2.274 9.159 0.00 0.00 Didn't type the following atom: ATOM 2823 QB SER 65 13.973 1.749 6.572 0.00 0.00 Didn't type the following atom: ATOM 2840 QD PRO 66 12.697 1.097 9.007 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m20.pdb ############========== now at pdbs/nmr/1ftz-m20.pdb 484 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 27367 QB SER 1 1.380 2.075 -15.885 0.00 0.00 Didn't type the following atom: ATOM 27420 QG ARG 3 3.518 -4.644 -14.100 0.00 0.00 Didn't type the following atom: ATOM 27438 QG2 THR 4 3.633 -2.738 -10.255 0.00 0.00 Didn't type the following atom: ATOM 27463 QB ARG 5 3.776 2.227 -15.437 0.00 0.00 Didn't type the following atom: ATOM 27487 QE2 GLN 6 3.406 2.664 -9.945 0.00 0.00 Didn't type the following atom: ATOM 27524 QB TYR 8 7.420 3.087 -4.477 1.00 0.00 Didn't type the following atom: ATOM 27525 QR TYR 8 7.080 1.668 -7.500 1.00 0.00 Didn't type the following atom: ATOM 27567 QD ARG 10 12.938 4.688 2.680 1.00 0.00 Didn't type the following atom: ATOM 27568 QH1 ARG 10 12.652 3.589 5.343 1.00 0.00 Didn't type the following atom: ATOM 27610 QB GLN 12 6.578 5.479 -1.743 1.00 0.00 Didn't type the following atom: ATOM 27611 QG GLN 12 4.665 6.862 -1.019 1.00 0.00 Didn't type the following atom: ATOM 27612 QE2 GLN 12 5.126 6.232 -4.244 1.00 0.00 Didn't type the following atom: ATOM 27627 QG2 THR 13 9.507 -0.378 -0.357 1.00 0.00 Didn't type the following atom: ATOM 27666 QB GLU 15 4.579 4.646 3.671 1.00 0.00 Didn't type the following atom: ATOM 27687 QB LEU 16 4.448 0.131 0.712 1.00 0.00 Didn't type the following atom: ATOM 27688 QD1 LEU 16 2.861 1.731 -1.159 1.00 0.00 Didn't type the following atom: ATOM 27689 QD2 LEU 16 1.325 -0.500 0.338 1.00 0.00 Didn't type the following atom: ATOM 27690 QQD LEU 16 2.093 0.615 -0.410 1.00 0.00 Didn't type the following atom: ATOM 27731 QG LYS 18 2.476 0.554 8.201 1.00 0.00 Didn't type the following atom: ATOM 27734 QZ LYS 18 0.048 1.319 9.474 1.00 0.00 Didn't type the following atom: ATOM 27750 QB GLU 19 1.033 -0.641 4.158 1.00 0.00 Didn't type the following atom: ATOM 27751 QG GLU 19 -0.868 0.411 4.802 1.00 0.00 Didn't type the following atom: ATOM 27772 QB PHE 20 3.933 -5.038 4.331 1.00 0.00 Didn't type the following atom: ATOM 27773 QR PHE 20 3.239 -8.172 3.393 1.00 0.00 Didn't type the following atom: ATOM 27812 QB PHE 22 -1.423 -2.306 8.168 1.00 0.00 Didn't type the following atom: ATOM 27813 QR PHE 22 -1.733 -0.300 10.761 1.00 0.00 Didn't type the following atom: ATOM 27828 QB ASN 23 -4.183 -4.522 5.198 1.00 0.00 Didn't type the following atom: ATOM 27855 QG ARG 24 -1.413 -10.492 2.834 1.00 0.00 Didn't type the following atom: ATOM 27881 QR TYR 25 -5.239 -8.828 -1.757 1.00 0.00 Didn't type the following atom: ATOM 27901 QG1 ILE 26 -3.710 -2.400 1.785 1.00 0.00 Didn't type the following atom: ATOM 27902 QG2 ILE 26 -5.270 -1.091 4.356 1.00 0.00 Didn't type the following atom: ATOM 27903 QD1 ILE 26 -3.155 -0.133 2.139 1.00 0.00 Didn't type the following atom: ATOM 27944 QG ARG 28 -12.171 1.075 -1.768 1.00 0.00 Didn't type the following atom: ATOM 28001 QB ARG 30 -8.002 0.749 4.947 1.00 0.00 Didn't type the following atom: ATOM 28002 QG ARG 30 -5.871 1.430 5.603 1.00 0.00 Didn't type the following atom: ATOM 28030 QB ARG 31 -7.341 0.044 -0.388 1.00 0.00 Didn't type the following atom: ATOM 28031 QG ARG 31 -4.867 0.097 -0.779 1.00 0.00 Didn't type the following atom: ATOM 28032 QD ARG 31 -5.334 -1.311 -2.464 1.00 0.00 Didn't type the following atom: ATOM 28033 QH1 ARG 31 -7.383 -2.614 -3.980 1.00 0.00 Didn't type the following atom: ATOM 28069 QB ASP 33 -7.989 5.959 3.388 1.00 0.00 Didn't type the following atom: ATOM 28090 QG2 ILE 34 -1.907 3.021 0.903 1.00 0.00 Didn't type the following atom: ATOM 28091 QD1 ILE 34 -1.612 2.531 4.260 1.00 0.00 Didn't type the following atom: ATOM 28102 QB ALA 35 -4.563 4.706 -3.347 1.00 0.00 Didn't type the following atom: ATOM 28149 QB LEU 38 -0.028 6.113 0.846 1.00 0.00 Didn't type the following atom: ATOM 28150 QD1 LEU 38 1.091 3.933 2.019 1.00 0.00 Didn't type the following atom: ATOM 28151 QD2 LEU 38 3.223 5.635 0.683 1.00 0.00 Didn't type the following atom: ATOM 28152 QQD LEU 38 2.157 4.784 1.351 1.00 0.00 Didn't type the following atom: ATOM 28184 QB LEU 40 0.577 4.213 -3.773 1.00 0.00 Didn't type the following atom: ATOM 28185 QD1 LEU 40 3.637 4.930 -4.410 1.00 0.00 Didn't type the following atom: ATOM 28186 QD2 LEU 40 2.436 2.168 -4.314 1.00 0.00 Didn't type the following atom: ATOM 28187 QQD LEU 40 3.037 3.549 -4.362 1.00 0.00 Didn't type the following atom: ATOM 28216 QG GLU 42 -6.386 -1.011 -5.910 1.00 0.00 Didn't type the following atom: ATOM 28243 QD ARG 43 -2.932 0.951 -13.006 1.00 0.00 Didn't type the following atom: ATOM 28263 QB GLN 44 0.742 1.369 -7.629 1.00 0.00 Didn't type the following atom: ATOM 28264 QG GLN 44 2.925 0.948 -7.945 1.00 0.00 Didn't type the following atom: ATOM 28285 QG1 ILE 45 -0.172 1.167 -3.440 1.00 0.00 Didn't type the following atom: ATOM 28286 QG2 ILE 45 -1.896 -1.036 -1.681 1.00 0.00 Didn't type the following atom: ATOM 28287 QD1 ILE 45 -1.463 2.227 -1.854 1.00 0.00 Didn't type the following atom: ATOM 28335 QG2 ILE 47 2.311 -6.213 -8.590 1.00 0.00 Didn't type the following atom: ATOM 28336 QD1 ILE 47 0.258 -4.492 -11.066 1.00 0.00 Didn't type the following atom: ATOM 28361 QB TRP 48 2.282 -2.857 -4.045 1.00 0.00 Didn't type the following atom: ATOM 28382 QB PHE 49 -1.122 -6.756 -1.035 1.00 0.00 Didn't type the following atom: ATOM 28383 QR PHE 49 -0.935 -4.126 0.942 1.00 0.00 Didn't type the following atom: ATOM 28419 QD2 ASN 51 5.494 -6.030 -3.986 1.00 0.00 Didn't type the following atom: ATOM 28444 QB ARG 52 4.307 -7.156 -0.454 1.00 0.00 Didn't type the following atom: ATOM 28445 QG ARG 52 6.064 -6.519 0.824 1.00 0.00 Didn't type the following atom: ATOM 28446 QD ARG 52 7.119 -6.455 -1.443 1.00 0.00 Didn't type the following atom: ATOM 28474 QG ARG 53 1.501 -11.511 0.849 1.00 0.00 Didn't type the following atom: ATOM 28477 QH2 ARG 53 -2.707 -8.946 -0.261 1.00 0.00 Didn't type the following atom: ATOM 28520 QB LYS 55 8.326 -9.534 0.730 0.00 0.00 Didn't type the following atom: ATOM 28523 QE LYS 55 8.242 -8.457 3.147 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m3.pdb ############========== now at pdbs/nmr/1ftz-m3.pdb 485 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 3041 QE2 GLN 6 2.875 5.070 -8.140 0.00 0.00 Didn't type the following atom: ATOM 3079 QR TYR 8 6.343 0.924 -7.193 1.00 0.00 Didn't type the following atom: ATOM 3164 QB GLN 12 6.159 5.112 -1.784 1.00 0.00 Didn't type the following atom: ATOM 3165 QG GLN 12 4.712 6.861 -0.757 1.00 0.00 Didn't type the following atom: ATOM 3166 QE2 GLN 12 3.579 6.194 -3.665 1.00 0.00 Didn't type the following atom: ATOM 3220 QB GLU 15 4.663 4.581 4.043 1.00 0.00 Didn't type the following atom: ATOM 3241 QB LEU 16 4.304 -0.090 0.707 1.00 0.00 Didn't type the following atom: ATOM 3242 QD1 LEU 16 3.084 1.618 -1.282 1.00 0.00 Didn't type the following atom: ATOM 3243 QD2 LEU 16 1.091 -0.138 0.318 1.00 0.00 Didn't type the following atom: ATOM 3244 QQD LEU 16 2.087 0.740 -0.482 1.00 0.00 Didn't type the following atom: ATOM 3286 QD LYS 18 1.707 0.807 9.560 1.00 0.00 Didn't type the following atom: ATOM 3288 QZ LYS 18 1.701 2.115 6.605 1.00 0.00 Didn't type the following atom: ATOM 3304 QB GLU 19 0.782 -0.460 4.218 1.00 0.00 Didn't type the following atom: ATOM 3305 QG GLU 19 -1.120 0.613 4.949 1.00 0.00 Didn't type the following atom: ATOM 3326 QB PHE 20 3.282 -5.030 3.944 1.00 0.00 Didn't type the following atom: ATOM 3327 QR PHE 20 2.548 -8.275 3.586 1.00 0.00 Didn't type the following atom: ATOM 3366 QB PHE 22 -1.564 -2.430 8.280 1.00 0.00 Didn't type the following atom: ATOM 3367 QR PHE 22 -2.211 -0.790 11.066 1.00 0.00 Didn't type the following atom: ATOM 3382 QB ASN 23 -4.026 -4.514 5.225 1.00 0.00 Didn't type the following atom: ATOM 3409 QG ARG 24 -1.890 -10.895 2.767 1.00 0.00 Didn't type the following atom: ATOM 3455 QG1 ILE 26 -4.045 -2.567 1.846 1.00 0.00 Didn't type the following atom: ATOM 3456 QG2 ILE 26 -5.349 -1.062 4.454 1.00 0.00 Didn't type the following atom: ATOM 3457 QD1 ILE 26 -3.390 -0.322 2.115 1.00 0.00 Didn't type the following atom: ATOM 3498 QG ARG 28 -11.615 0.397 -2.303 1.00 0.00 Didn't type the following atom: ATOM 3556 QG ARG 30 -5.903 1.481 5.206 1.00 0.00 Didn't type the following atom: ATOM 3584 QB ARG 31 -7.171 -0.118 -0.423 1.00 0.00 Didn't type the following atom: ATOM 3585 QG ARG 31 -4.691 0.068 -0.737 1.00 0.00 Didn't type the following atom: ATOM 3586 QD ARG 31 -4.675 -1.684 -2.109 1.00 0.00 Didn't type the following atom: ATOM 3587 QH1 ARG 31 -7.065 -3.153 -0.028 1.00 0.00 Didn't type the following atom: ATOM 3608 QG1 ILE 32 -9.449 3.109 -3.284 1.00 0.00 Didn't type the following atom: ATOM 3644 QG2 ILE 34 -2.570 2.868 1.121 1.00 0.00 Didn't type the following atom: ATOM 3645 QD1 ILE 34 -1.285 2.949 4.124 1.00 0.00 Didn't type the following atom: ATOM 3656 QB ALA 35 -4.273 4.589 -3.308 1.00 0.00 Didn't type the following atom: ATOM 3703 QB LEU 38 0.051 6.401 0.938 1.00 0.00 Didn't type the following atom: ATOM 3704 QD1 LEU 38 1.090 4.351 2.409 1.00 0.00 Didn't type the following atom: ATOM 3705 QD2 LEU 38 3.333 6.041 1.250 1.00 0.00 Didn't type the following atom: ATOM 3706 QQD LEU 38 2.211 5.196 1.829 1.00 0.00 Didn't type the following atom: ATOM 3738 QB LEU 40 1.059 4.176 -3.607 1.00 0.00 Didn't type the following atom: ATOM 3739 QD1 LEU 40 3.933 4.048 -5.048 1.00 0.00 Didn't type the following atom: ATOM 3740 QD2 LEU 40 2.041 1.650 -4.662 1.00 0.00 Didn't type the following atom: ATOM 3741 QQD LEU 40 2.987 2.849 -4.855 1.00 0.00 Didn't type the following atom: ATOM 3770 QG GLU 42 -7.659 0.902 -4.134 1.00 0.00 Didn't type the following atom: ATOM 3817 QB GLN 44 0.374 1.448 -8.150 1.00 0.00 Didn't type the following atom: ATOM 3818 QG GLN 44 2.271 -0.082 -8.006 1.00 0.00 Didn't type the following atom: ATOM 3819 QE2 GLN 44 3.577 2.872 -7.719 1.00 0.00 Didn't type the following atom: ATOM 3839 QG1 ILE 45 -0.211 1.384 -2.974 1.00 0.00 Didn't type the following atom: ATOM 3840 QG2 ILE 45 -1.763 -1.081 -1.354 1.00 0.00 Didn't type the following atom: ATOM 3841 QD1 ILE 45 -1.683 2.313 -1.476 1.00 0.00 Didn't type the following atom: ATOM 3866 QD LYS 46 -3.597 -5.991 -7.471 1.00 0.00 Didn't type the following atom: ATOM 3889 QG2 ILE 47 2.574 -5.321 -8.854 1.00 0.00 Didn't type the following atom: ATOM 3890 QD1 ILE 47 -1.826 -4.444 -9.499 1.00 0.00 Didn't type the following atom: ATOM 3915 QB TRP 48 2.727 -2.258 -3.950 1.00 0.00 Didn't type the following atom: ATOM 3936 QB PHE 49 -0.301 -6.552 -1.134 1.00 0.00 Didn't type the following atom: ATOM 3937 QR PHE 49 -0.380 -3.849 0.695 1.00 0.00 Didn't type the following atom: ATOM 3955 QB GLN 50 -0.048 -8.534 -5.628 1.00 0.00 Didn't type the following atom: ATOM 3998 QB ARG 52 4.940 -6.916 -0.335 1.00 0.00 Didn't type the following atom: ATOM 3999 QG ARG 52 5.422 -7.344 1.842 1.00 0.00 Didn't type the following atom: ATOM 4028 QG ARG 53 1.111 -10.592 0.525 1.00 0.00 Didn't type the following atom: ATOM 4031 QH2 ARG 53 -2.726 -7.536 -0.705 1.00 0.00 Didn't type the following atom: ATOM 4157 QB ASP 59 10.128 -15.876 -4.661 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m4.pdb ############========== now at pdbs/nmr/1ftz-m4.pdb 486 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 4477 QB GLN 6 3.835 4.778 -8.217 0.00 0.00 Didn't type the following atom: ATOM 4516 QB TYR 8 8.046 1.909 -4.053 1.00 0.00 Didn't type the following atom: ATOM 4517 QR TYR 8 5.994 0.328 -6.179 1.00 0.00 Didn't type the following atom: ATOM 4602 QB GLN 12 7.133 4.955 -1.866 1.00 0.00 Didn't type the following atom: ATOM 4603 QG GLN 12 4.863 5.480 -1.213 1.00 0.00 Didn't type the following atom: ATOM 4604 QE2 GLN 12 3.205 5.367 -3.675 1.00 0.00 Didn't type the following atom: ATOM 4619 QG2 THR 13 9.705 -1.179 -0.178 1.00 0.00 Didn't type the following atom: ATOM 4658 QB GLU 15 4.656 4.614 3.583 1.00 0.00 Didn't type the following atom: ATOM 4679 QB LEU 16 4.604 -0.483 0.547 1.00 0.00 Didn't type the following atom: ATOM 4680 QD1 LEU 16 3.649 2.421 -0.380 1.00 0.00 Didn't type the following atom: ATOM 4681 QD2 LEU 16 2.919 -0.178 -1.800 1.00 0.00 Didn't type the following atom: ATOM 4682 QQD LEU 16 3.284 1.122 -1.090 1.00 0.00 Didn't type the following atom: ATOM 4742 QB GLU 19 1.156 -0.438 3.574 1.00 0.00 Didn't type the following atom: ATOM 4743 QG GLU 19 -1.224 -0.044 4.006 1.00 0.00 Didn't type the following atom: ATOM 4764 QB PHE 20 3.227 -5.194 4.450 1.00 0.00 Didn't type the following atom: ATOM 4765 QR PHE 20 2.776 -8.323 3.593 1.00 0.00 Didn't type the following atom: ATOM 4804 QB PHE 22 -1.520 -1.396 7.537 1.00 0.00 Didn't type the following atom: ATOM 4805 QR PHE 22 -3.378 0.581 9.407 1.00 0.00 Didn't type the following atom: ATOM 4820 QB ASN 23 -4.946 -4.853 5.628 1.00 0.00 Didn't type the following atom: ATOM 4847 QG ARG 24 -1.425 -10.180 2.929 1.00 0.00 Didn't type the following atom: ATOM 4873 QR TYR 25 -3.485 -8.668 -1.339 1.00 0.00 Didn't type the following atom: ATOM 4893 QG1 ILE 26 -3.779 -1.864 2.637 1.00 0.00 Didn't type the following atom: ATOM 4894 QG2 ILE 26 -5.990 -1.195 4.757 1.00 0.00 Didn't type the following atom: ATOM 4895 QD1 ILE 26 -4.046 0.502 2.997 1.00 0.00 Didn't type the following atom: ATOM 4936 QG ARG 28 -10.866 0.055 -2.812 1.00 0.00 Didn't type the following atom: ATOM 4993 QB ARG 30 -8.155 0.865 4.593 1.00 0.00 Didn't type the following atom: ATOM 5022 QB ARG 31 -7.117 -0.143 -0.284 1.00 0.00 Didn't type the following atom: ATOM 5023 QG ARG 31 -4.645 0.121 -0.173 1.00 0.00 Didn't type the following atom: ATOM 5024 QD ARG 31 -4.433 -1.795 -1.305 1.00 0.00 Didn't type the following atom: ATOM 5025 QH1 ARG 31 -6.529 -2.378 -3.757 1.00 0.00 Didn't type the following atom: ATOM 5046 QG1 ILE 32 -9.862 3.450 -3.222 1.00 0.00 Didn't type the following atom: ATOM 5061 QB ASP 33 -8.481 5.786 2.914 1.00 0.00 Didn't type the following atom: ATOM 5082 QG2 ILE 34 -2.515 3.080 1.307 1.00 0.00 Didn't type the following atom: ATOM 5083 QD1 ILE 34 -1.399 3.175 4.480 1.00 0.00 Didn't type the following atom: ATOM 5094 QB ALA 35 -4.269 4.724 -3.144 1.00 0.00 Didn't type the following atom: ATOM 5141 QB LEU 38 0.014 6.202 0.807 1.00 0.00 Didn't type the following atom: ATOM 5142 QD1 LEU 38 1.132 3.923 1.819 1.00 0.00 Didn't type the following atom: ATOM 5143 QD2 LEU 38 3.294 5.631 0.433 1.00 0.00 Didn't type the following atom: ATOM 5144 QQD LEU 38 2.213 4.777 1.126 1.00 0.00 Didn't type the following atom: ATOM 5176 QB LEU 40 0.495 4.538 -3.523 1.00 0.00 Didn't type the following atom: ATOM 5177 QD1 LEU 40 2.338 3.977 -6.479 1.00 0.00 Didn't type the following atom: ATOM 5178 QD2 LEU 40 2.270 2.330 -3.746 1.00 0.00 Didn't type the following atom: ATOM 5179 QQD LEU 40 2.304 3.153 -5.113 1.00 0.00 Didn't type the following atom: ATOM 5208 QG GLU 42 -8.104 0.356 -3.620 1.00 0.00 Didn't type the following atom: ATOM 5234 QG ARG 43 -4.557 -3.090 -9.472 1.00 0.00 Didn't type the following atom: ATOM 5255 QB GLN 44 -0.709 1.324 -8.016 1.00 0.00 Didn't type the following atom: ATOM 5256 QG GLN 44 1.474 0.381 -7.461 1.00 0.00 Didn't type the following atom: ATOM 5277 QG1 ILE 45 -0.535 1.198 -2.695 1.00 0.00 Didn't type the following atom: ATOM 5278 QG2 ILE 45 -1.872 -1.334 -1.023 1.00 0.00 Didn't type the following atom: ATOM 5279 QD1 ILE 45 -2.087 2.080 -1.249 1.00 0.00 Didn't type the following atom: ATOM 5302 QB LYS 46 -3.991 -4.595 -5.423 1.00 0.00 Didn't type the following atom: ATOM 5303 QG LYS 46 -3.682 -6.846 -4.433 1.00 0.00 Didn't type the following atom: ATOM 5328 QD1 ILE 47 -2.114 -4.612 -9.174 1.00 0.00 Didn't type the following atom: ATOM 5353 QB TRP 48 2.758 -2.205 -3.791 1.00 0.00 Didn't type the following atom: ATOM 5374 QB PHE 49 -0.156 -6.496 -1.648 1.00 0.00 Didn't type the following atom: ATOM 5375 QR PHE 49 -0.215 -4.190 0.744 1.00 0.00 Didn't type the following atom: ATOM 5393 QB GLN 50 0.576 -8.492 -5.875 1.00 0.00 Didn't type the following atom: ATOM 5436 QB ARG 52 5.391 -6.885 -0.672 1.00 0.00 Didn't type the following atom: ATOM 5468 QH1 ARG 53 -1.626 -9.655 0.415 1.00 0.00 Didn't type the following atom: ATOM 5469 QH2 ARG 53 0.683 -7.801 1.496 1.00 0.00 Didn't type the following atom: ATOM 5488 QG MET 54 5.841 -15.013 -5.630 0.00 0.00 Didn't type the following atom: ATOM 5551 QB LYS 57 12.194 -13.247 -0.663 0.00 0.00 Didn't type the following atom: ATOM 5552 QG LYS 57 12.947 -14.609 1.285 0.00 0.00 Didn't type the following atom: ATOM 5595 QB ASP 59 8.422 -16.006 -4.445 0.00 0.00 Didn't type the following atom: ATOM 5716 QD PRO 66 15.255 -15.259 -0.765 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m5.pdb ############========== now at pdbs/nmr/1ftz-m5.pdb 487 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 5955 QR TYR 8 7.445 2.257 -7.104 1.00 0.00 Didn't type the following atom: ATOM 6040 QB GLN 12 6.960 5.384 -1.691 1.00 0.00 Didn't type the following atom: ATOM 6042 QE2 GLN 12 4.519 5.523 -4.014 1.00 0.00 Didn't type the following atom: ATOM 6096 QB GLU 15 3.723 4.794 3.402 1.00 0.00 Didn't type the following atom: ATOM 6097 QG GLU 15 2.507 4.428 5.603 1.00 0.00 Didn't type the following atom: ATOM 6117 QB LEU 16 4.790 0.017 0.440 1.00 0.00 Didn't type the following atom: ATOM 6118 QD1 LEU 16 3.785 0.942 -2.105 1.00 0.00 Didn't type the following atom: ATOM 6119 QD2 LEU 16 1.858 -0.918 -0.567 1.00 0.00 Didn't type the following atom: ATOM 6120 QQD LEU 16 2.822 0.012 -1.336 1.00 0.00 Didn't type the following atom: ATOM 6160 QB LYS 18 4.184 1.316 7.438 1.00 0.00 Didn't type the following atom: ATOM 6180 QB GLU 19 0.681 -0.329 4.012 1.00 0.00 Didn't type the following atom: ATOM 6181 QG GLU 19 -1.632 -0.491 3.957 1.00 0.00 Didn't type the following atom: ATOM 6202 QB PHE 20 3.557 -4.767 4.029 1.00 0.00 Didn't type the following atom: ATOM 6203 QR PHE 20 2.850 -7.989 3.364 1.00 0.00 Didn't type the following atom: ATOM 6242 QB PHE 22 -1.181 -2.295 8.106 1.00 0.00 Didn't type the following atom: ATOM 6243 QR PHE 22 -3.564 -1.051 9.967 1.00 0.00 Didn't type the following atom: ATOM 6259 QD2 ASN 23 -4.134 -3.013 6.946 1.00 0.00 Didn't type the following atom: ATOM 6285 QG ARG 24 -1.355 -10.828 2.458 1.00 0.00 Didn't type the following atom: ATOM 6332 QG2 ILE 26 -4.709 -1.348 4.099 1.00 0.00 Didn't type the following atom: ATOM 6333 QD1 ILE 26 -3.101 -1.100 1.345 1.00 0.00 Didn't type the following atom: ATOM 6374 QG ARG 28 -11.087 0.469 -1.783 1.00 0.00 Didn't type the following atom: ATOM 6432 QG ARG 30 -5.141 1.209 5.055 1.00 0.00 Didn't type the following atom: ATOM 6433 QD ARG 30 -5.659 3.581 5.580 1.00 0.00 Didn't type the following atom: ATOM 6435 QH2 ARG 30 -1.155 3.792 6.095 1.00 0.00 Didn't type the following atom: ATOM 6460 QB ARG 31 -7.405 -0.280 -0.296 1.00 0.00 Didn't type the following atom: ATOM 6461 QG ARG 31 -5.080 -0.439 -1.142 1.00 0.00 Didn't type the following atom: ATOM 6462 QD ARG 31 -5.995 -1.849 -2.682 1.00 0.00 Didn't type the following atom: ATOM 6484 QG1 ILE 32 -9.665 3.153 -2.861 1.00 0.00 Didn't type the following atom: ATOM 6499 QB ASP 33 -7.822 5.650 3.142 1.00 0.00 Didn't type the following atom: ATOM 6519 QG1 ILE 34 -1.856 3.665 3.668 1.00 0.00 Didn't type the following atom: ATOM 6520 QG2 ILE 34 -2.542 2.452 0.654 1.00 0.00 Didn't type the following atom: ATOM 6521 QD1 ILE 34 -0.042 3.596 2.283 1.00 0.00 Didn't type the following atom: ATOM 6532 QB ALA 35 -4.238 4.361 -3.356 1.00 0.00 Didn't type the following atom: ATOM 6547 QB ASN 36 -6.105 8.791 -1.413 1.00 0.00 Didn't type the following atom: ATOM 6579 QB LEU 38 0.488 6.041 -0.878 1.00 0.00 Didn't type the following atom: ATOM 6580 QD1 LEU 38 1.919 3.780 -0.071 1.00 0.00 Didn't type the following atom: ATOM 6581 QD2 LEU 38 3.642 6.174 0.432 1.00 0.00 Didn't type the following atom: ATOM 6582 QQD LEU 38 2.780 4.977 0.181 1.00 0.00 Didn't type the following atom: ATOM 6614 QB LEU 40 1.979 5.157 -4.134 1.00 0.00 Didn't type the following atom: ATOM 6615 QD1 LEU 40 3.300 4.294 -7.100 1.00 0.00 Didn't type the following atom: ATOM 6616 QD2 LEU 40 3.776 2.913 -4.341 1.00 0.00 Didn't type the following atom: ATOM 6617 QQD LEU 40 3.538 3.603 -5.720 1.00 0.00 Didn't type the following atom: ATOM 6646 QG GLU 42 -6.434 0.198 -4.437 1.00 0.00 Didn't type the following atom: ATOM 6694 QG GLN 44 2.454 0.910 -6.719 1.00 0.00 Didn't type the following atom: ATOM 6715 QG1 ILE 45 -0.197 1.051 -3.339 1.00 0.00 Didn't type the following atom: ATOM 6716 QG2 ILE 45 -2.148 -1.239 -1.754 1.00 0.00 Didn't type the following atom: ATOM 6717 QD1 ILE 45 -1.316 1.870 -1.516 1.00 0.00 Didn't type the following atom: ATOM 6742 QD LYS 46 -3.954 -5.620 -8.318 1.00 0.00 Didn't type the following atom: ATOM 6766 QD1 ILE 47 -1.711 -4.380 -10.134 1.00 0.00 Didn't type the following atom: ATOM 6791 QB TRP 48 2.395 -2.832 -4.108 1.00 0.00 Didn't type the following atom: ATOM 6813 QR PHE 49 -0.689 -4.171 0.938 1.00 0.00 Didn't type the following atom: ATOM 6831 QB GLN 50 -1.108 -8.768 -5.735 1.00 0.00 Didn't type the following atom: ATOM 6874 QB ARG 52 3.997 -7.474 -0.928 1.00 0.00 Didn't type the following atom: ATOM 6875 QG ARG 52 4.999 -7.864 1.113 1.00 0.00 Didn't type the following atom: ATOM 6877 QH1 ARG 52 6.015 -6.095 3.297 1.00 0.00 Didn't type the following atom: ATOM 6903 QB ARG 53 1.507 -12.038 0.873 1.00 0.00 Didn't type the following atom: ATOM 6904 QG ARG 53 1.573 -12.546 -1.566 1.00 0.00 Didn't type the following atom: ATOM 6907 QH2 ARG 53 -2.867 -9.168 -0.333 1.00 0.00 Didn't type the following atom: ATOM 6950 QB LYS 55 8.061 -10.745 -2.781 0.00 0.00 Didn't type the following atom: ATOM 7033 QB ASP 59 8.166 -16.149 -0.882 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m6.pdb ############========== now at pdbs/nmr/1ftz-m6.pdb 488 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 7258 QB LYS 2 -1.209 0.773 -18.320 0.00 0.00 Didn't type the following atom: ATOM 7287 QB ARG 3 -4.450 0.614 -13.954 0.00 0.00 Didn't type the following atom: ATOM 7288 QG ARG 3 -5.399 1.600 -12.148 0.00 0.00 Didn't type the following atom: ATOM 7290 QH1 ARG 3 -5.291 4.255 -10.124 0.00 0.00 Didn't type the following atom: ATOM 7332 QG ARG 5 3.798 1.000 -12.038 0.00 0.00 Didn't type the following atom: ATOM 7334 QH1 ARG 5 0.930 -0.669 -13.121 0.00 0.00 Didn't type the following atom: ATOM 7393 QR TYR 8 6.705 1.139 -7.352 1.00 0.00 Didn't type the following atom: ATOM 7437 QH2 ARG 10 10.074 -0.143 2.888 1.00 0.00 Didn't type the following atom: ATOM 7478 QB GLN 12 7.199 5.059 -2.177 1.00 0.00 Didn't type the following atom: ATOM 7479 QG GLN 12 5.200 6.476 -1.931 1.00 0.00 Didn't type the following atom: ATOM 7480 QE2 GLN 12 4.248 6.986 -4.722 1.00 0.00 Didn't type the following atom: ATOM 7495 QG2 THR 13 9.203 -0.966 -0.141 1.00 0.00 Didn't type the following atom: ATOM 7515 QB LEU 14 9.696 3.224 4.452 1.00 0.00 Didn't type the following atom: ATOM 7534 QB GLU 15 4.424 5.195 3.114 1.00 0.00 Didn't type the following atom: ATOM 7555 QB LEU 16 4.313 -0.147 0.565 1.00 0.00 Didn't type the following atom: ATOM 7556 QD1 LEU 16 4.179 1.063 -1.999 1.00 0.00 Didn't type the following atom: ATOM 7557 QD2 LEU 16 1.494 1.324 -0.533 1.00 0.00 Didn't type the following atom: ATOM 7558 QQD LEU 16 2.837 1.193 -1.266 1.00 0.00 Didn't type the following atom: ATOM 7574 QB GLU 17 7.070 -0.781 5.084 1.00 0.00 Didn't type the following atom: ATOM 7599 QG LYS 18 3.106 1.919 7.032 1.00 0.00 Didn't type the following atom: ATOM 7618 QB GLU 19 0.137 0.140 4.475 1.00 0.00 Didn't type the following atom: ATOM 7619 QG GLU 19 -2.174 -0.476 4.428 1.00 0.00 Didn't type the following atom: ATOM 7640 QB PHE 20 2.790 -4.342 3.898 1.00 0.00 Didn't type the following atom: ATOM 7641 QR PHE 20 2.235 -7.596 3.321 1.00 0.00 Didn't type the following atom: ATOM 7680 QB PHE 22 -1.593 -2.041 8.487 1.00 0.00 Didn't type the following atom: ATOM 7681 QR PHE 22 -3.274 -0.699 10.943 1.00 0.00 Didn't type the following atom: ATOM 7722 QB ARG 24 -0.371 -9.309 3.810 1.00 0.00 Didn't type the following atom: ATOM 7770 QG2 ILE 26 -4.753 -1.589 4.164 1.00 0.00 Didn't type the following atom: ATOM 7771 QD1 ILE 26 -2.942 -1.288 1.499 1.00 0.00 Didn't type the following atom: ATOM 7812 QG ARG 28 -12.355 0.497 -1.134 1.00 0.00 Didn't type the following atom: ATOM 7869 QB ARG 30 -7.566 0.197 5.179 1.00 0.00 Didn't type the following atom: ATOM 7870 QG ARG 30 -5.340 0.596 5.521 1.00 0.00 Didn't type the following atom: ATOM 7872 QH1 ARG 30 -3.810 4.402 5.120 1.00 0.00 Didn't type the following atom: ATOM 7899 QG ARG 31 -4.991 -0.558 -0.993 1.00 0.00 Didn't type the following atom: ATOM 7924 QD1 ILE 32 -10.376 1.867 -2.347 1.00 0.00 Didn't type the following atom: ATOM 7937 QB ASP 33 -7.686 5.227 3.341 1.00 0.00 Didn't type the following atom: ATOM 7958 QG2 ILE 34 -2.195 2.475 0.629 1.00 0.00 Didn't type the following atom: ATOM 7959 QD1 ILE 34 -0.281 2.512 3.189 1.00 0.00 Didn't type the following atom: ATOM 7970 QB ALA 35 -4.428 4.376 -3.361 1.00 0.00 Didn't type the following atom: ATOM 8017 QB LEU 38 0.243 6.322 0.431 1.00 0.00 Didn't type the following atom: ATOM 8018 QD1 LEU 38 1.532 4.160 1.411 1.00 0.00 Didn't type the following atom: ATOM 8019 QD2 LEU 38 3.451 5.903 -0.244 1.00 0.00 Didn't type the following atom: ATOM 8020 QQD LEU 38 2.492 5.031 0.584 1.00 0.00 Didn't type the following atom: ATOM 8052 QB LEU 40 0.791 4.692 -3.694 1.00 0.00 Didn't type the following atom: ATOM 8053 QD1 LEU 40 3.706 4.393 -4.998 1.00 0.00 Didn't type the following atom: ATOM 8054 QD2 LEU 40 1.671 2.114 -4.828 1.00 0.00 Didn't type the following atom: ATOM 8055 QQD LEU 40 2.689 3.253 -4.913 1.00 0.00 Didn't type the following atom: ATOM 8084 QG GLU 42 -7.014 2.922 -5.424 1.00 0.00 Didn't type the following atom: ATOM 8109 QB ARG 43 -4.081 -0.429 -10.892 1.00 0.00 Didn't type the following atom: ATOM 8110 QG ARG 43 -2.815 -2.042 -11.911 1.00 0.00 Didn't type the following atom: ATOM 8111 QD ARG 43 -4.324 -3.550 -10.642 1.00 0.00 Didn't type the following atom: ATOM 8112 QH1 ARG 43 -2.466 -6.245 -10.198 1.00 0.00 Didn't type the following atom: ATOM 8131 QB GLN 44 0.026 1.802 -8.036 1.00 0.00 Didn't type the following atom: ATOM 8132 QG GLN 44 2.172 0.997 -8.927 1.00 0.00 Didn't type the following atom: ATOM 8133 QE2 GLN 44 1.165 4.213 -9.199 1.00 0.00 Didn't type the following atom: ATOM 8153 QG1 ILE 45 -0.481 1.346 -3.480 1.00 0.00 Didn't type the following atom: ATOM 8154 QG2 ILE 45 -2.289 -1.119 -2.045 1.00 0.00 Didn't type the following atom: ATOM 8155 QD1 ILE 45 -1.648 1.998 -1.655 1.00 0.00 Didn't type the following atom: ATOM 8178 QB LYS 46 -3.974 -3.852 -6.918 1.00 0.00 Didn't type the following atom: ATOM 8202 QG1 ILE 47 -0.345 -5.158 -9.843 1.00 0.00 Didn't type the following atom: ATOM 8203 QG2 ILE 47 2.844 -5.209 -9.185 1.00 0.00 Didn't type the following atom: ATOM 8204 QD1 ILE 47 0.438 -3.569 -11.322 1.00 0.00 Didn't type the following atom: ATOM 8229 QB TRP 48 2.601 -2.173 -4.066 1.00 0.00 Didn't type the following atom: ATOM 8251 QR PHE 49 -0.506 -3.597 0.690 1.00 0.00 Didn't type the following atom: ATOM 8269 QB GLN 50 -0.138 -8.302 -6.010 1.00 0.00 Didn't type the following atom: ATOM 8312 QB ARG 52 3.672 -6.799 -0.622 1.00 0.00 Didn't type the following atom: ATOM 8313 QG ARG 52 4.119 -6.919 1.582 1.00 0.00 Didn't type the following atom: ATOM 8314 QD ARG 52 6.427 -6.537 0.781 1.00 0.00 Didn't type the following atom: ATOM 8315 QH1 ARG 52 6.259 -8.232 3.803 1.00 0.00 Didn't type the following atom: ATOM 8342 QG ARG 53 1.531 -11.117 0.551 1.00 0.00 Didn't type the following atom: ATOM 8388 QB LYS 55 8.362 -7.986 -1.263 0.00 0.00 Didn't type the following atom: ATOM 8431 QZ LYS 57 9.205 -13.784 6.728 0.00 0.00 Didn't type the following atom: ATOM 8454 QB LYS 58 9.940 -14.296 0.087 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m7.pdb ############========== now at pdbs/nmr/1ftz-m7.pdb 489 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 8744 QG2 THR 4 -1.147 8.330 -7.689 0.00 0.00 Didn't type the following atom: ATOM 8772 QH1 ARG 5 8.995 6.723 -8.862 0.00 0.00 Didn't type the following atom: ATOM 8830 QB TYR 8 6.967 2.708 -4.383 1.00 0.00 Didn't type the following atom: ATOM 8831 QR TYR 8 6.142 1.244 -7.295 1.00 0.00 Didn't type the following atom: ATOM 8916 QB GLN 12 6.332 4.687 -1.942 1.00 0.00 Didn't type the following atom: ATOM 8917 QG GLN 12 4.387 6.170 -1.538 1.00 0.00 Didn't type the following atom: ATOM 8918 QE2 GLN 12 3.177 6.332 -4.340 1.00 0.00 Didn't type the following atom: ATOM 8933 QG2 THR 13 9.421 -0.923 -0.157 1.00 0.00 Didn't type the following atom: ATOM 8972 QB GLU 15 4.191 4.346 3.348 1.00 0.00 Didn't type the following atom: ATOM 8973 QG GLU 15 1.987 4.532 3.837 1.00 0.00 Didn't type the following atom: ATOM 8993 QB LEU 16 4.272 -0.568 0.606 1.00 0.00 Didn't type the following atom: ATOM 8994 QD1 LEU 16 3.557 1.015 -1.680 1.00 0.00 Didn't type the following atom: ATOM 8995 QD2 LEU 16 1.122 -0.167 -0.202 1.00 0.00 Didn't type the following atom: ATOM 8996 QQD LEU 16 2.339 0.424 -0.941 1.00 0.00 Didn't type the following atom: ATOM 9039 QE LYS 18 0.864 2.073 8.096 1.00 0.00 Didn't type the following atom: ATOM 9056 QB GLU 19 0.723 -0.731 4.135 1.00 0.00 Didn't type the following atom: ATOM 9057 QG GLU 19 -1.512 -0.609 4.054 1.00 0.00 Didn't type the following atom: ATOM 9078 QB PHE 20 3.321 -5.319 4.639 1.00 0.00 Didn't type the following atom: ATOM 9079 QR PHE 20 2.969 -8.296 3.410 1.00 0.00 Didn't type the following atom: ATOM 9118 QB PHE 22 -1.471 -2.105 8.231 1.00 0.00 Didn't type the following atom: ATOM 9119 QR PHE 22 -3.375 -0.316 10.168 1.00 0.00 Didn't type the following atom: ATOM 9161 QG ARG 24 -1.106 -10.523 2.887 1.00 0.00 Didn't type the following atom: ATOM 9187 QR TYR 25 -3.841 -9.121 -0.769 1.00 0.00 Didn't type the following atom: ATOM 9207 QG1 ILE 26 -4.127 -2.639 1.496 1.00 0.00 Didn't type the following atom: ATOM 9208 QG2 ILE 26 -4.983 -1.057 4.245 1.00 0.00 Didn't type the following atom: ATOM 9209 QD1 ILE 26 -3.246 -0.504 1.752 1.00 0.00 Didn't type the following atom: ATOM 9250 QG ARG 28 -11.180 1.005 -1.831 1.00 0.00 Didn't type the following atom: ATOM 9308 QG ARG 30 -5.113 1.447 5.031 1.00 0.00 Didn't type the following atom: ATOM 9311 QH2 ARG 30 -1.012 3.499 6.451 1.00 0.00 Didn't type the following atom: ATOM 9336 QB ARG 31 -7.199 0.242 -0.333 1.00 0.00 Didn't type the following atom: ATOM 9337 QG ARG 31 -4.785 0.212 -0.944 1.00 0.00 Didn't type the following atom: ATOM 9338 QD ARG 31 -5.114 -1.654 -2.181 1.00 0.00 Didn't type the following atom: ATOM 9339 QH1 ARG 31 -7.425 -2.917 -0.002 1.00 0.00 Didn't type the following atom: ATOM 9395 QG1 ILE 34 -2.797 3.586 3.351 1.00 0.00 Didn't type the following atom: ATOM 9396 QG2 ILE 34 -1.797 3.376 0.170 1.00 0.00 Didn't type the following atom: ATOM 9397 QD1 ILE 34 -0.549 4.133 3.154 1.00 0.00 Didn't type the following atom: ATOM 9408 QB ALA 35 -4.823 5.224 -3.537 1.00 0.00 Didn't type the following atom: ATOM 9455 QB LEU 38 -0.063 6.618 0.468 1.00 0.00 Didn't type the following atom: ATOM 9456 QD1 LEU 38 1.817 4.368 0.256 1.00 0.00 Didn't type the following atom: ATOM 9457 QD2 LEU 38 3.324 6.992 1.225 1.00 0.00 Didn't type the following atom: ATOM 9458 QQD LEU 38 2.570 5.680 0.740 1.00 0.00 Didn't type the following atom: ATOM 9490 QB LEU 40 0.916 4.255 -3.908 1.00 0.00 Didn't type the following atom: ATOM 9491 QD1 LEU 40 3.183 4.621 -6.526 1.00 0.00 Didn't type the following atom: ATOM 9492 QD2 LEU 40 2.440 2.061 -4.962 1.00 0.00 Didn't type the following atom: ATOM 9493 QQD LEU 40 2.812 3.341 -5.744 1.00 0.00 Didn't type the following atom: ATOM 9522 QG GLU 42 -7.049 1.870 -4.255 1.00 0.00 Didn't type the following atom: ATOM 9569 QB GLN 44 -0.165 1.550 -7.475 1.00 0.00 Didn't type the following atom: ATOM 9570 QG GLN 44 1.981 1.547 -8.426 1.00 0.00 Didn't type the following atom: ATOM 9591 QG1 ILE 45 -0.324 1.166 -3.529 1.00 0.00 Didn't type the following atom: ATOM 9592 QG2 ILE 45 -1.732 -1.286 -1.668 1.00 0.00 Didn't type the following atom: ATOM 9593 QD1 ILE 45 -1.775 2.077 -2.017 1.00 0.00 Didn't type the following atom: ATOM 9667 QB TRP 48 2.834 -2.398 -4.273 1.00 0.00 Didn't type the following atom: ATOM 9688 QB PHE 49 -0.253 -6.707 -1.778 1.00 0.00 Didn't type the following atom: ATOM 9689 QR PHE 49 -0.350 -4.251 0.438 1.00 0.00 Didn't type the following atom: ATOM 9750 QB ARG 52 4.938 -6.976 -0.978 1.00 0.00 Didn't type the following atom: ATOM 9751 QG ARG 52 6.272 -6.006 0.421 1.00 0.00 Didn't type the following atom: ATOM 9782 QH1 ARG 53 -1.362 -9.480 0.036 1.00 0.00 Didn't type the following atom: ATOM 9783 QH2 ARG 53 0.624 -7.928 1.864 1.00 0.00 Didn't type the following atom: ATOM 9826 QB LYS 55 9.588 -9.652 -0.621 0.00 0.00 Didn't type the following atom: ATOM 9869 QZ LYS 57 15.495 -12.809 4.580 0.00 0.00 Didn't type the following atom: ATOM 9892 QB LYS 58 9.734 -8.907 2.834 0.00 0.00 Didn't type the following atom: ATOM 9909 QB ASP 59 9.768 -13.298 1.898 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m8.pdb ############========== now at pdbs/nmr/1ftz-m8.pdb 490 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 10099 QB ASP 0 15.288 2.961 -12.316 0.00 0.00 Didn't type the following atom: ATOM 10135 QG LYS 2 17.956 0.365 -13.953 0.00 0.00 Didn't type the following atom: ATOM 10269 QR TYR 8 6.287 0.535 -6.326 1.00 0.00 Didn't type the following atom: ATOM 10354 QB GLN 12 7.323 4.907 -2.051 1.00 0.00 Didn't type the following atom: ATOM 10355 QG GLN 12 5.084 5.744 -1.540 1.00 0.00 Didn't type the following atom: ATOM 10356 QE2 GLN 12 3.832 4.914 -4.227 1.00 0.00 Didn't type the following atom: ATOM 10371 QG2 THR 13 9.578 -1.131 0.115 1.00 0.00 Didn't type the following atom: ATOM 10391 QB LEU 14 10.363 2.974 4.595 1.00 0.00 Didn't type the following atom: ATOM 10410 QB GLU 15 4.854 4.773 3.021 1.00 0.00 Didn't type the following atom: ATOM 10431 QB LEU 16 4.661 -0.201 0.780 1.00 0.00 Didn't type the following atom: ATOM 10432 QD1 LEU 16 4.142 1.302 -1.589 1.00 0.00 Didn't type the following atom: ATOM 10433 QD2 LEU 16 1.577 0.649 -0.060 1.00 0.00 Didn't type the following atom: ATOM 10434 QQD LEU 16 2.860 0.975 -0.824 1.00 0.00 Didn't type the following atom: ATOM 10475 QG LYS 18 5.528 1.954 7.810 1.00 0.00 Didn't type the following atom: ATOM 10478 QZ LYS 18 2.302 2.651 6.904 1.00 0.00 Didn't type the following atom: ATOM 10494 QB GLU 19 1.521 -0.697 4.582 1.00 0.00 Didn't type the following atom: ATOM 10495 QG GLU 19 0.026 0.918 4.644 1.00 0.00 Didn't type the following atom: ATOM 10516 QB PHE 20 3.549 -5.165 4.664 1.00 0.00 Didn't type the following atom: ATOM 10517 QR PHE 20 2.631 -8.195 3.597 1.00 0.00 Didn't type the following atom: ATOM 10556 QB PHE 22 -1.529 -2.205 8.045 1.00 0.00 Didn't type the following atom: ATOM 10557 QR PHE 22 -3.605 -0.404 9.705 1.00 0.00 Didn't type the following atom: ATOM 10598 QB ARG 24 -0.847 -8.698 2.839 1.00 0.00 Didn't type the following atom: ATOM 10601 QH1 ARG 24 0.843 -8.906 5.499 1.00 0.00 Didn't type the following atom: ATOM 10646 QG2 ILE 26 -4.844 -1.566 3.977 1.00 0.00 Didn't type the following atom: ATOM 10647 QD1 ILE 26 -3.074 -0.965 1.329 1.00 0.00 Didn't type the following atom: ATOM 10746 QG ARG 30 -5.261 0.796 4.830 1.00 0.00 Didn't type the following atom: ATOM 10749 QH2 ARG 30 -1.372 3.030 6.305 1.00 0.00 Didn't type the following atom: ATOM 10774 QB ARG 31 -7.453 -0.288 -0.441 1.00 0.00 Didn't type the following atom: ATOM 10775 QG ARG 31 -5.069 -0.298 -1.152 1.00 0.00 Didn't type the following atom: ATOM 10776 QD ARG 31 -5.706 -1.818 -2.677 1.00 0.00 Didn't type the following atom: ATOM 10834 QG2 ILE 34 -2.437 2.713 0.472 1.00 0.00 Didn't type the following atom: ATOM 10835 QD1 ILE 34 -0.839 2.524 3.289 1.00 0.00 Didn't type the following atom: ATOM 10846 QB ALA 35 -4.937 4.623 -3.421 1.00 0.00 Didn't type the following atom: ATOM 10893 QB LEU 38 -0.001 6.279 0.177 1.00 0.00 Didn't type the following atom: ATOM 10894 QD1 LEU 38 1.429 4.020 0.629 1.00 0.00 Didn't type the following atom: ATOM 10895 QD2 LEU 38 3.407 6.343 0.225 1.00 0.00 Didn't type the following atom: ATOM 10896 QQD LEU 38 2.418 5.182 0.427 1.00 0.00 Didn't type the following atom: ATOM 10928 QB LEU 40 1.053 4.720 -4.109 1.00 0.00 Didn't type the following atom: ATOM 10929 QD1 LEU 40 2.592 4.585 -7.055 1.00 0.00 Didn't type the following atom: ATOM 10930 QD2 LEU 40 2.559 2.346 -4.774 1.00 0.00 Didn't type the following atom: ATOM 10931 QQD LEU 40 2.575 3.466 -5.914 1.00 0.00 Didn't type the following atom: ATOM 11007 QB GLN 44 -0.428 1.426 -8.771 1.00 0.00 Didn't type the following atom: ATOM 11029 QG1 ILE 45 -0.195 1.495 -3.550 1.00 0.00 Didn't type the following atom: ATOM 11030 QG2 ILE 45 -2.258 -0.739 -2.030 1.00 0.00 Didn't type the following atom: ATOM 11031 QD1 ILE 45 -1.473 2.398 -1.880 1.00 0.00 Didn't type the following atom: ATOM 11055 QG LYS 46 -4.107 -6.264 -5.230 1.00 0.00 Didn't type the following atom: ATOM 11080 QD1 ILE 47 -2.043 -5.198 -9.545 1.00 0.00 Didn't type the following atom: ATOM 11105 QB TRP 48 2.605 -2.199 -3.939 1.00 0.00 Didn't type the following atom: ATOM 11127 QR PHE 49 -0.268 -3.450 0.903 1.00 0.00 Didn't type the following atom: ATOM 11162 QB ASN 51 5.097 -6.523 -4.872 1.00 0.00 Didn't type the following atom: ATOM 11188 QB ARG 52 4.017 -7.108 -0.070 1.00 0.00 Didn't type the following atom: ATOM 11189 QG ARG 52 5.302 -6.058 1.447 1.00 0.00 Didn't type the following atom: ATOM 11190 QD ARG 52 6.339 -8.227 1.803 1.00 0.00 Didn't type the following atom: ATOM 11219 QD ARG 53 0.897 -10.836 0.296 1.00 0.00 Didn't type the following atom: ATOM 11220 QH1 ARG 53 -0.966 -9.751 -1.802 1.00 0.00 Didn't type the following atom: ATOM 11303 QB LYS 57 15.150 -14.357 -0.620 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1ftz-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ftz-m9.pdb ############========== now at pdbs/nmr/1ftz-m9.pdb 491 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 11620 QG2 THR 4 2.508 -1.931 -14.928 0.00 0.00 Didn't type the following atom: ATOM 11668 QG GLN 6 2.133 5.321 -9.592 0.00 0.00 Didn't type the following atom: ATOM 11707 QR TYR 8 6.119 0.213 -7.475 1.00 0.00 Didn't type the following atom: ATOM 11792 QB GLN 12 7.045 4.400 -2.151 1.00 0.00 Didn't type the following atom: ATOM 11793 QG GLN 12 4.718 4.949 -1.893 1.00 0.00 Didn't type the following atom: ATOM 11794 QE2 GLN 12 4.579 4.926 -5.059 1.00 0.00 Didn't type the following atom: ATOM 11848 QB GLU 15 4.429 4.833 3.132 1.00 0.00 Didn't type the following atom: ATOM 11849 QG GLU 15 2.688 4.544 4.919 1.00 0.00 Didn't type the following atom: ATOM 11869 QB LEU 16 4.336 -0.301 0.771 1.00 0.00 Didn't type the following atom: ATOM 11870 QD1 LEU 16 3.727 0.915 -1.720 1.00 0.00 Didn't type the following atom: ATOM 11871 QD2 LEU 16 1.411 1.390 0.177 1.00 0.00 Didn't type the following atom: ATOM 11872 QQD LEU 16 2.569 1.152 -0.772 1.00 0.00 Didn't type the following atom: ATOM 11916 QZ LYS 18 1.270 2.879 6.201 1.00 0.00 Didn't type the following atom: ATOM 11932 QB GLU 19 0.722 0.011 4.214 1.00 0.00 Didn't type the following atom: ATOM 11933 QG GLU 19 -1.604 -0.152 4.099 1.00 0.00 Didn't type the following atom: ATOM 11954 QB PHE 20 3.502 -4.584 4.301 1.00 0.00 Didn't type the following atom: ATOM 11955 QR PHE 20 2.693 -7.750 3.641 1.00 0.00 Didn't type the following atom: ATOM 11994 QB PHE 22 -1.306 -1.815 8.148 1.00 0.00 Didn't type the following atom: ATOM 11995 QR PHE 22 -3.932 -0.696 9.714 1.00 0.00 Didn't type the following atom: ATOM 12010 QB ASN 23 -4.823 -4.780 5.801 1.00 0.00 Didn't type the following atom: ATOM 12036 QB ARG 24 -0.404 -9.446 4.001 1.00 0.00 Didn't type the following atom: ATOM 12084 QG2 ILE 26 -4.736 -1.469 4.132 1.00 0.00 Didn't type the following atom: ATOM 12085 QD1 ILE 26 -2.645 -1.107 1.673 1.00 0.00 Didn't type the following atom: ATOM 12126 QG ARG 28 -11.579 0.658 -2.145 1.00 0.00 Didn't type the following atom: ATOM 12184 QG ARG 30 -5.557 0.904 5.199 1.00 0.00 Didn't type the following atom: ATOM 12186 QH1 ARG 30 -3.037 2.848 6.811 1.00 0.00 Didn't type the following atom: ATOM 12212 QB ARG 31 -7.016 -0.388 -0.539 1.00 0.00 Didn't type the following atom: ATOM 12213 QG ARG 31 -4.593 -0.454 -0.940 1.00 0.00 Didn't type the following atom: ATOM 12236 QG1 ILE 32 -9.157 2.909 -3.105 1.00 0.00 Didn't type the following atom: ATOM 12271 QG1 ILE 34 -2.350 3.889 4.264 1.00 0.00 Didn't type the following atom: ATOM 12272 QG2 ILE 34 -2.479 2.743 1.107 1.00 0.00 Didn't type the following atom: ATOM 12273 QD1 ILE 34 -0.371 4.008 3.146 1.00 0.00 Didn't type the following atom: ATOM 12284 QB ALA 35 -4.059 4.619 -3.038 1.00 0.00 Didn't type the following atom: ATOM 12331 QB LEU 38 0.243 6.469 -0.352 1.00 0.00 Didn't type the following atom: ATOM 12332 QD1 LEU 38 1.713 4.271 0.295 1.00 0.00 Didn't type the following atom: ATOM 12333 QD2 LEU 38 3.599 6.721 0.356 1.00 0.00 Didn't type the following atom: ATOM 12334 QQD LEU 38 2.656 5.496 0.325 1.00 0.00 Didn't type the following atom: ATOM 12366 QB LEU 40 0.665 5.592 -3.888 1.00 0.00 Didn't type the following atom: ATOM 12367 QD1 LEU 40 2.735 5.716 -6.496 1.00 0.00 Didn't type the following atom: ATOM 12368 QD2 LEU 40 2.082 3.303 -4.393 1.00 0.00 Didn't type the following atom: ATOM 12369 QQD LEU 40 2.408 4.509 -5.445 1.00 0.00 Didn't type the following atom: ATOM 12398 QG GLU 42 -6.597 -0.599 -4.268 1.00 0.00 Didn't type the following atom: ATOM 12427 QH2 ARG 43 0.631 1.835 -11.852 1.00 0.00 Didn't type the following atom: ATOM 12445 QB GLN 44 0.105 2.137 -7.492 1.00 0.00 Didn't type the following atom: ATOM 12446 QG GLN 44 2.353 1.936 -7.067 1.00 0.00 Didn't type the following atom: ATOM 12447 QE2 GLN 44 4.338 2.239 -9.158 1.00 0.00 Didn't type the following atom: ATOM 12467 QG1 ILE 45 -0.144 1.313 -2.914 1.00 0.00 Didn't type the following atom: ATOM 12468 QG2 ILE 45 -1.696 -1.243 -1.459 1.00 0.00 Didn't type the following atom: ATOM 12469 QD1 ILE 45 -1.513 2.005 -1.199 1.00 0.00 Didn't type the following atom: ATOM 12518 QD1 ILE 47 -0.985 -4.974 -9.724 1.00 0.00 Didn't type the following atom: ATOM 12543 QB TRP 48 2.932 -2.194 -3.850 1.00 0.00 Didn't type the following atom: ATOM 12565 QR PHE 49 -0.087 -3.930 0.845 1.00 0.00 Didn't type the following atom: ATOM 12583 QB GLN 50 -0.049 -8.558 -5.849 1.00 0.00 Didn't type the following atom: ATOM 12626 QB ARG 52 4.146 -7.082 -0.410 1.00 0.00 Didn't type the following atom: ATOM 12627 QG ARG 52 4.706 -7.411 1.769 1.00 0.00 Didn't type the following atom: ATOM 12657 QD ARG 53 1.414 -10.313 -0.535 1.00 0.00 Didn't type the following atom: ATOM 12678 QG MET 54 4.586 -15.645 -2.332 0.00 0.00 Didn't type the following atom: ATOM 12702 QB LYS 55 8.181 -9.726 -2.201 0.00 0.00 Didn't type the following atom: ATOM 12769 QG LYS 58 7.570 -15.839 -0.013 0.00 0.00 Didn't type the following atom: ATOM 12829 QG2 THR 61 11.492 -20.359 4.854 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m1.pdb ############========== now at pdbs/nmr/1gb1-m1.pdb 492 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m10.pdb ############========== now at pdbs/nmr/1gb1-m10.pdb 493 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m11.pdb ############========== now at pdbs/nmr/1gb1-m11.pdb 494 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m12.pdb ############========== now at pdbs/nmr/1gb1-m12.pdb 495 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m13.pdb ############========== now at pdbs/nmr/1gb1-m13.pdb 496 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m14.pdb ############========== now at pdbs/nmr/1gb1-m14.pdb 497 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m15.pdb ############========== now at pdbs/nmr/1gb1-m15.pdb 498 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m16.pdb ############========== now at pdbs/nmr/1gb1-m16.pdb 499 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m17.pdb ############========== now at pdbs/nmr/1gb1-m17.pdb 500 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m18.pdb ############========== now at pdbs/nmr/1gb1-m18.pdb 501 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m19.pdb ############========== now at pdbs/nmr/1gb1-m19.pdb 502 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m2.pdb ############========== now at pdbs/nmr/1gb1-m2.pdb 503 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m20.pdb ############========== now at pdbs/nmr/1gb1-m20.pdb 504 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m21.pdb ############========== now at pdbs/nmr/1gb1-m21.pdb 505 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m22.pdb ############========== now at pdbs/nmr/1gb1-m22.pdb 506 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m23.pdb ############========== now at pdbs/nmr/1gb1-m23.pdb 507 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m24.pdb ############========== now at pdbs/nmr/1gb1-m24.pdb 508 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m25.pdb ############========== now at pdbs/nmr/1gb1-m25.pdb 509 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m26.pdb ############========== now at pdbs/nmr/1gb1-m26.pdb 510 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m27.pdb ############========== now at pdbs/nmr/1gb1-m27.pdb 511 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m28.pdb ############========== now at pdbs/nmr/1gb1-m28.pdb 512 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m29.pdb ############========== now at pdbs/nmr/1gb1-m29.pdb 513 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m3.pdb ############========== now at pdbs/nmr/1gb1-m3.pdb 514 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m30.pdb ############========== now at pdbs/nmr/1gb1-m30.pdb 515 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m31.pdb ############========== now at pdbs/nmr/1gb1-m31.pdb 516 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m32.pdb ############========== now at pdbs/nmr/1gb1-m32.pdb 517 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m33.pdb ############========== now at pdbs/nmr/1gb1-m33.pdb 518 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m34.pdb ############========== now at pdbs/nmr/1gb1-m34.pdb 519 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m35.pdb ############========== now at pdbs/nmr/1gb1-m35.pdb 520 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m36.pdb ############========== now at pdbs/nmr/1gb1-m36.pdb 521 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m37.pdb ############========== now at pdbs/nmr/1gb1-m37.pdb 522 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m38.pdb ############========== now at pdbs/nmr/1gb1-m38.pdb 523 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m39.pdb ############========== now at pdbs/nmr/1gb1-m39.pdb 524 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m4.pdb ############========== now at pdbs/nmr/1gb1-m4.pdb 525 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m40.pdb ############========== now at pdbs/nmr/1gb1-m40.pdb 526 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m41.pdb ############========== now at pdbs/nmr/1gb1-m41.pdb 527 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m42.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m42.pdb ############========== now at pdbs/nmr/1gb1-m42.pdb 528 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m43.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m43.pdb ############========== now at pdbs/nmr/1gb1-m43.pdb 529 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m44.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m44.pdb ############========== now at pdbs/nmr/1gb1-m44.pdb 530 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m45.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m45.pdb ############========== now at pdbs/nmr/1gb1-m45.pdb 531 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m46.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m46.pdb ############========== now at pdbs/nmr/1gb1-m46.pdb 532 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m47.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m47.pdb ############========== now at pdbs/nmr/1gb1-m47.pdb 533 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m48.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m48.pdb ############========== now at pdbs/nmr/1gb1-m48.pdb 534 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m49.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m49.pdb ############========== now at pdbs/nmr/1gb1-m49.pdb 535 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m5.pdb ############========== now at pdbs/nmr/1gb1-m5.pdb 536 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m50.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m50.pdb ############========== now at pdbs/nmr/1gb1-m50.pdb 537 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m51.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m51.pdb ############========== now at pdbs/nmr/1gb1-m51.pdb 538 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m52.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m52.pdb ############========== now at pdbs/nmr/1gb1-m52.pdb 539 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m53.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m53.pdb ############========== now at pdbs/nmr/1gb1-m53.pdb 540 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m54.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m54.pdb ############========== now at pdbs/nmr/1gb1-m54.pdb 541 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m55.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m55.pdb ############========== now at pdbs/nmr/1gb1-m55.pdb 542 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m56.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m56.pdb ############========== now at pdbs/nmr/1gb1-m56.pdb 543 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m57.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m57.pdb ############========== now at pdbs/nmr/1gb1-m57.pdb 544 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m58.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m58.pdb ############========== now at pdbs/nmr/1gb1-m58.pdb 545 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m59.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m59.pdb ############========== now at pdbs/nmr/1gb1-m59.pdb 546 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m6.pdb ############========== now at pdbs/nmr/1gb1-m6.pdb 547 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m60.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m60.pdb ############========== now at pdbs/nmr/1gb1-m60.pdb 548 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m7.pdb ############========== now at pdbs/nmr/1gb1-m7.pdb 549 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m8.pdb ############========== now at pdbs/nmr/1gb1-m8.pdb 550 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gb1-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gb1-m9.pdb ############========== now at pdbs/nmr/1gb1-m9.pdb 551 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m1.pdb ############========== now at pdbs/nmr/1gbr-m1.pdb 552 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m10.pdb ############========== now at pdbs/nmr/1gbr-m10.pdb 553 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m11.pdb ############========== now at pdbs/nmr/1gbr-m11.pdb 554 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m12.pdb ############========== now at pdbs/nmr/1gbr-m12.pdb 555 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m13.pdb ############========== now at pdbs/nmr/1gbr-m13.pdb 556 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m14.pdb ############========== now at pdbs/nmr/1gbr-m14.pdb 557 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m15.pdb ############========== now at pdbs/nmr/1gbr-m15.pdb 558 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m16.pdb ############========== now at pdbs/nmr/1gbr-m16.pdb 559 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m17.pdb ############========== now at pdbs/nmr/1gbr-m17.pdb 560 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m18.pdb ############========== now at pdbs/nmr/1gbr-m18.pdb 561 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m19.pdb ############========== now at pdbs/nmr/1gbr-m19.pdb 562 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m2.pdb ############========== now at pdbs/nmr/1gbr-m2.pdb 563 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m20.pdb ############========== now at pdbs/nmr/1gbr-m20.pdb 564 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m21.pdb ############========== now at pdbs/nmr/1gbr-m21.pdb 565 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m22.pdb ############========== now at pdbs/nmr/1gbr-m22.pdb 566 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m23.pdb ############========== now at pdbs/nmr/1gbr-m23.pdb 567 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m24.pdb ############========== now at pdbs/nmr/1gbr-m24.pdb 568 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m25.pdb ############========== now at pdbs/nmr/1gbr-m25.pdb 569 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m26.pdb ############========== now at pdbs/nmr/1gbr-m26.pdb 570 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m27.pdb ############========== now at pdbs/nmr/1gbr-m27.pdb 571 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m28.pdb ############========== now at pdbs/nmr/1gbr-m28.pdb 572 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m29.pdb ############========== now at pdbs/nmr/1gbr-m29.pdb 573 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m3.pdb ############========== now at pdbs/nmr/1gbr-m3.pdb 574 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m4.pdb ############========== now at pdbs/nmr/1gbr-m4.pdb 575 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m5.pdb ############========== now at pdbs/nmr/1gbr-m5.pdb 576 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m6.pdb ############========== now at pdbs/nmr/1gbr-m6.pdb 577 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m7.pdb ############========== now at pdbs/nmr/1gbr-m7.pdb 578 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m8.pdb ############========== now at pdbs/nmr/1gbr-m8.pdb 579 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gbr-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gbr-m9.pdb ############========== now at pdbs/nmr/1gbr-m9.pdb 580 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfc.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfc.pdb ############========== now at pdbs/nmr/1gfc.pdb 581 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m1.pdb ############========== now at pdbs/nmr/1gfd-m1.pdb 582 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m10.pdb ############========== now at pdbs/nmr/1gfd-m10.pdb 583 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m11.pdb ############========== now at pdbs/nmr/1gfd-m11.pdb 584 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m12.pdb ############========== now at pdbs/nmr/1gfd-m12.pdb 585 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m13.pdb ############========== now at pdbs/nmr/1gfd-m13.pdb 586 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m14.pdb ############========== now at pdbs/nmr/1gfd-m14.pdb 587 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m15.pdb ############========== now at pdbs/nmr/1gfd-m15.pdb 588 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m16.pdb ############========== now at pdbs/nmr/1gfd-m16.pdb 589 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m17.pdb ############========== now at pdbs/nmr/1gfd-m17.pdb 590 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m18.pdb ############========== now at pdbs/nmr/1gfd-m18.pdb 591 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m19.pdb ############========== now at pdbs/nmr/1gfd-m19.pdb 592 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m2.pdb ############========== now at pdbs/nmr/1gfd-m2.pdb 593 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m20.pdb ############========== now at pdbs/nmr/1gfd-m20.pdb 594 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m3.pdb ############========== now at pdbs/nmr/1gfd-m3.pdb 595 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m4.pdb ############========== now at pdbs/nmr/1gfd-m4.pdb 596 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m5.pdb ############========== now at pdbs/nmr/1gfd-m5.pdb 597 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m6.pdb ############========== now at pdbs/nmr/1gfd-m6.pdb 598 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m7.pdb ############========== now at pdbs/nmr/1gfd-m7.pdb 599 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m8.pdb ############========== now at pdbs/nmr/1gfd-m8.pdb 600 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1gfd-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1gfd-m9.pdb ############========== now at pdbs/nmr/1gfd-m9.pdb 601 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hcc.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hcc.pdb ############========== now at pdbs/nmr/1hcc.pdb 602 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ------- changing CYS 47 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m1.pdb ############========== now at pdbs/nmr/1hdn-m1.pdb 603 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m10.pdb ############========== now at pdbs/nmr/1hdn-m10.pdb 604 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m11.pdb ############========== now at pdbs/nmr/1hdn-m11.pdb 605 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m12.pdb ############========== now at pdbs/nmr/1hdn-m12.pdb 606 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 9430 OXT GLU 85 -5.296 -1.980 11.392 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m13.pdb ############========== now at pdbs/nmr/1hdn-m13.pdb 607 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 10216 OXT GLU 85 -5.230 -3.289 11.211 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m14.pdb ############========== now at pdbs/nmr/1hdn-m14.pdb 608 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m15.pdb ############========== now at pdbs/nmr/1hdn-m15.pdb 609 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m16.pdb ############========== now at pdbs/nmr/1hdn-m16.pdb 610 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m17.pdb ############========== now at pdbs/nmr/1hdn-m17.pdb 611 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m18.pdb ############========== now at pdbs/nmr/1hdn-m18.pdb 612 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m19.pdb ############========== now at pdbs/nmr/1hdn-m19.pdb 613 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m2.pdb ############========== now at pdbs/nmr/1hdn-m2.pdb 614 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m20.pdb ############========== now at pdbs/nmr/1hdn-m20.pdb 615 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m21.pdb ############========== now at pdbs/nmr/1hdn-m21.pdb 616 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m22.pdb ############========== now at pdbs/nmr/1hdn-m22.pdb 617 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m23.pdb ############========== now at pdbs/nmr/1hdn-m23.pdb 618 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m24.pdb ############========== now at pdbs/nmr/1hdn-m24.pdb 619 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m25.pdb ############========== now at pdbs/nmr/1hdn-m25.pdb 620 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m26.pdb ############========== now at pdbs/nmr/1hdn-m26.pdb 621 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m27.pdb ############========== now at pdbs/nmr/1hdn-m27.pdb 622 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m28.pdb ############========== now at pdbs/nmr/1hdn-m28.pdb 623 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m29.pdb ############========== now at pdbs/nmr/1hdn-m29.pdb 624 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m3.pdb ############========== now at pdbs/nmr/1hdn-m3.pdb 625 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m30.pdb ############========== now at pdbs/nmr/1hdn-m30.pdb 626 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m4.pdb ############========== now at pdbs/nmr/1hdn-m4.pdb 627 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m5.pdb ############========== now at pdbs/nmr/1hdn-m5.pdb 628 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m6.pdb ############========== now at pdbs/nmr/1hdn-m6.pdb 629 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m7.pdb ############========== now at pdbs/nmr/1hdn-m7.pdb 630 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m8.pdb ############========== now at pdbs/nmr/1hdn-m8.pdb 631 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hdn-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hdn-m9.pdb ############========== now at pdbs/nmr/1hdn-m9.pdb 632 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hme.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hme.pdb ############========== now at pdbs/nmr/1hme.pdb 633 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m1.pdb ############========== now at pdbs/nmr/1hmf-m1.pdb 634 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m10.pdb ############========== now at pdbs/nmr/1hmf-m10.pdb 635 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m11.pdb ############========== now at pdbs/nmr/1hmf-m11.pdb 636 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m12.pdb ############========== now at pdbs/nmr/1hmf-m12.pdb 637 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m13.pdb ############========== now at pdbs/nmr/1hmf-m13.pdb 638 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m14.pdb ############========== now at pdbs/nmr/1hmf-m14.pdb 639 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m15.pdb ############========== now at pdbs/nmr/1hmf-m15.pdb 640 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m16.pdb ############========== now at pdbs/nmr/1hmf-m16.pdb 641 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m17.pdb ############========== now at pdbs/nmr/1hmf-m17.pdb 642 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m18.pdb ############========== now at pdbs/nmr/1hmf-m18.pdb 643 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m19.pdb ############========== now at pdbs/nmr/1hmf-m19.pdb 644 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m2.pdb ############========== now at pdbs/nmr/1hmf-m2.pdb 645 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m20.pdb ############========== now at pdbs/nmr/1hmf-m20.pdb 646 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m21.pdb ############========== now at pdbs/nmr/1hmf-m21.pdb 647 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m22.pdb ############========== now at pdbs/nmr/1hmf-m22.pdb 648 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m23.pdb ############========== now at pdbs/nmr/1hmf-m23.pdb 649 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m24.pdb ############========== now at pdbs/nmr/1hmf-m24.pdb 650 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m25.pdb ############========== now at pdbs/nmr/1hmf-m25.pdb 651 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m26.pdb ############========== now at pdbs/nmr/1hmf-m26.pdb 652 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m27.pdb ############========== now at pdbs/nmr/1hmf-m27.pdb 653 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m28.pdb ############========== now at pdbs/nmr/1hmf-m28.pdb 654 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m29.pdb ############========== now at pdbs/nmr/1hmf-m29.pdb 655 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m3.pdb ############========== now at pdbs/nmr/1hmf-m3.pdb 656 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m30.pdb ############========== now at pdbs/nmr/1hmf-m30.pdb 657 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m4.pdb ############========== now at pdbs/nmr/1hmf-m4.pdb 658 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m5.pdb ############========== now at pdbs/nmr/1hmf-m5.pdb 659 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m6.pdb ############========== now at pdbs/nmr/1hmf-m6.pdb 660 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m7.pdb ############========== now at pdbs/nmr/1hmf-m7.pdb 661 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m8.pdb ############========== now at pdbs/nmr/1hmf-m8.pdb 662 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hmf-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hmf-m9.pdb ############========== now at pdbs/nmr/1hmf-m9.pdb 663 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m1.pdb ############========== now at pdbs/nmr/1hom-m1.pdb 664 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 51 QH2 ARG 1 -3.775 1.200 12.656 0.00 0.00 Didn't type the following atom: ATOM 201 QB TYR 8 -3.975 -3.689 8.563 1.00 0.00 Didn't type the following atom: ATOM 202 QR TYR 8 -2.088 -1.034 9.181 1.00 0.00 Didn't type the following atom: ATOM 246 QH2 ARG 10 -3.591 -9.618 2.597 1.00 0.00 Didn't type the following atom: ATOM 287 QB GLN 12 -7.674 -3.163 6.318 1.00 0.00 Didn't type the following atom: ATOM 288 QG GLN 12 -6.265 -1.441 5.275 1.00 0.00 Didn't type the following atom: ATOM 304 QG2 THR 13 -2.473 -7.759 4.776 1.00 0.00 Didn't type the following atom: ATOM 343 QB GLU 15 -7.948 -3.604 0.176 1.00 0.00 Didn't type the following atom: ATOM 364 QB LEU 16 -1.828 -3.328 1.363 1.00 0.00 Didn't type the following atom: ATOM 365 QD1 LEU 16 -3.546 -0.412 0.852 1.00 0.00 Didn't type the following atom: ATOM 366 QD2 LEU 16 -2.613 -1.626 3.610 1.00 0.00 Didn't type the following atom: ATOM 367 QQD LEU 16 -3.080 -1.019 2.231 1.00 0.00 Didn't type the following atom: ATOM 383 QB GLU 17 -2.355 -8.208 -0.145 1.00 0.00 Didn't type the following atom: ATOM 384 QG GLU 17 0.036 -7.931 0.257 1.00 0.00 Didn't type the following atom: ATOM 427 QB GLU 19 -3.619 -1.924 -3.595 1.00 0.00 Didn't type the following atom: ATOM 428 QG GLU 19 -2.373 -0.184 -4.574 1.00 0.00 Didn't type the following atom: ATOM 449 QB PHE 20 1.003 -4.359 -2.652 1.00 0.00 Didn't type the following atom: ATOM 450 QR PHE 20 4.267 -4.362 -3.046 1.00 0.00 Didn't type the following atom: ATOM 489 QB PHE 22 -2.287 -3.547 -9.413 1.00 0.00 Didn't type the following atom: ATOM 490 QR PHE 22 -4.406 -5.788 -10.568 1.00 0.00 Didn't type the following atom: ATOM 506 QD2 ASN 23 -2.082 -1.215 -8.614 1.00 0.00 Didn't type the following atom: ATOM 532 QG ARG 24 6.988 -2.775 -5.699 1.00 0.00 Didn't type the following atom: ATOM 533 QD ARG 24 7.580 -4.986 -5.659 1.00 0.00 Didn't type the following atom: ATOM 579 QD1 LEU 26 0.238 2.986 -2.461 1.00 0.00 Didn't type the following atom: ATOM 580 QD2 LEU 26 -0.824 2.741 -5.302 1.00 0.00 Didn't type the following atom: ATOM 581 QQD LEU 26 -0.293 2.864 -3.882 1.00 0.00 Didn't type the following atom: ATOM 623 QD ARG 28 -2.076 13.096 -6.173 1.00 0.00 Didn't type the following atom: ATOM 679 QB ARG 30 -2.027 5.481 -7.806 1.00 0.00 Didn't type the following atom: ATOM 709 QG ARG 31 -0.348 6.254 -1.808 1.00 0.00 Didn't type the following atom: ATOM 710 QD ARG 31 1.363 7.653 -1.138 1.00 0.00 Didn't type the following atom: ATOM 732 QG1 ILE 32 -4.073 12.213 -3.757 1.00 0.00 Didn't type the following atom: ATOM 771 QG1 ILE 34 -4.276 2.562 -3.583 1.00 0.00 Didn't type the following atom: ATOM 772 QG2 ILE 34 -3.523 3.701 -0.550 1.00 0.00 Didn't type the following atom: ATOM 773 QD1 ILE 34 -4.766 1.045 -1.968 1.00 0.00 Didn't type the following atom: ATOM 784 QB ALA 35 -5.375 8.209 1.190 1.00 0.00 Didn't type the following atom: ATOM 833 QB LEU 38 -7.326 1.263 3.177 1.00 0.00 Didn't type the following atom: ATOM 834 QD1 LEU 38 -9.333 -1.142 1.769 1.00 0.00 Didn't type the following atom: ATOM 835 QD2 LEU 38 -6.745 0.091 0.320 1.00 0.00 Didn't type the following atom: ATOM 836 QQD LEU 38 -8.039 -0.526 1.044 1.00 0.00 Didn't type the following atom: ATOM 868 QB LEU 40 -4.749 3.806 4.149 1.00 0.00 Didn't type the following atom: ATOM 869 QD1 LEU 40 -6.339 2.062 6.633 1.00 0.00 Didn't type the following atom: ATOM 870 QD2 LEU 40 -4.012 1.140 4.844 1.00 0.00 Didn't type the following atom: ATOM 871 QQD LEU 40 -5.176 1.601 5.738 1.00 0.00 Didn't type the following atom: ATOM 951 QG GLN 44 -1.721 4.112 6.498 1.00 0.00 Didn't type the following atom: ATOM 972 QG1 ILE 45 -2.263 4.563 2.304 1.00 0.00 Didn't type the following atom: ATOM 973 QG2 ILE 45 -0.009 3.334 0.151 1.00 0.00 Didn't type the following atom: ATOM 974 QD1 ILE 45 -2.688 2.324 2.048 1.00 0.00 Didn't type the following atom: ATOM 997 QB LYS 46 4.307 6.585 2.695 1.00 0.00 Didn't type the following atom: ATOM 1022 QG2 ILE 47 4.659 1.426 8.005 1.00 0.00 Didn't type the following atom: ATOM 1023 QD1 ILE 47 6.067 5.569 6.639 1.00 0.00 Didn't type the following atom: ATOM 1048 QB TRP 48 1.214 -0.172 4.571 1.00 0.00 Didn't type the following atom: ATOM 1070 QR PHE 49 1.567 -0.017 -1.812 1.00 0.00 Didn't type the following atom: ATOM 1088 QB GLN 50 7.897 2.137 2.971 1.00 0.00 Didn't type the following atom: ATOM 1131 QB ARG 52 4.472 -4.040 0.166 1.00 0.00 Didn't type the following atom: ATOM 1133 QD ARG 52 2.177 -5.816 -0.142 1.00 0.00 Didn't type the following atom: ATOM 1160 QB ARG 53 8.809 -2.594 -2.725 1.00 0.00 Didn't type the following atom: ATOM 1183 QG MET 54 12.106 -5.366 3.663 1.00 0.00 Didn't type the following atom: ATOM 1236 QB TRP 56 10.155 -6.618 -3.123 1.00 0.00 Didn't type the following atom: ATOM 1260 QG LYS 57 11.918 -3.690 -5.530 1.00 0.00 Didn't type the following atom: ATOM 1261 QD LYS 57 10.682 -1.946 -4.696 1.00 0.00 Didn't type the following atom: ATOM 1262 QE LYS 57 10.831 -0.726 -6.615 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m10.pdb ############========== now at pdbs/nmr/1hom-m10.pdb 665 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 13197 QB TYR 8 -5.437 -2.412 8.195 1.00 0.00 Didn't type the following atom: ATOM 13198 QR TYR 8 -2.825 -0.437 8.808 1.00 0.00 Didn't type the following atom: ATOM 13283 QB GLN 12 -7.414 -2.899 6.541 1.00 0.00 Didn't type the following atom: ATOM 13284 QG GLN 12 -6.494 -1.041 5.241 1.00 0.00 Didn't type the following atom: ATOM 13320 QB LEU 14 -7.766 -8.030 2.558 1.00 0.00 Didn't type the following atom: ATOM 13339 QB GLU 15 -7.458 -3.327 -0.525 1.00 0.00 Didn't type the following atom: ATOM 13340 QG GLU 15 -9.404 -4.601 -0.674 1.00 0.00 Didn't type the following atom: ATOM 13360 QB LEU 16 -2.521 -3.421 2.260 1.00 0.00 Didn't type the following atom: ATOM 13361 QD1 LEU 16 -3.185 -0.352 1.032 1.00 0.00 Didn't type the following atom: ATOM 13362 QD2 LEU 16 -1.951 -1.178 3.703 1.00 0.00 Didn't type the following atom: ATOM 13363 QQD LEU 16 -2.568 -0.766 2.367 1.00 0.00 Didn't type the following atom: ATOM 13380 QG GLU 17 -0.786 -7.883 2.107 1.00 0.00 Didn't type the following atom: ATOM 13423 QB GLU 19 -3.348 -2.677 -3.438 1.00 0.00 Didn't type the following atom: ATOM 13445 QB PHE 20 1.172 -5.187 -2.179 1.00 0.00 Didn't type the following atom: ATOM 13446 QR PHE 20 4.280 -5.983 -3.066 1.00 0.00 Didn't type the following atom: ATOM 13486 QR PHE 22 -3.667 -7.442 -10.108 1.00 0.00 Didn't type the following atom: ATOM 13502 QD2 ASN 23 0.465 1.519 -7.558 1.00 0.00 Didn't type the following atom: ATOM 13528 QG ARG 24 6.717 -4.050 -6.716 1.00 0.00 Didn't type the following atom: ATOM 13529 QD ARG 24 8.785 -3.791 -7.574 1.00 0.00 Didn't type the following atom: ATOM 13530 QH1 ARG 24 9.948 -2.561 -10.226 1.00 0.00 Didn't type the following atom: ATOM 13554 QR TYR 25 8.354 1.232 -9.375 1.00 0.00 Didn't type the following atom: ATOM 13575 QD1 LEU 26 0.865 2.780 -2.022 1.00 0.00 Didn't type the following atom: ATOM 13576 QD2 LEU 26 -0.164 2.847 -4.852 1.00 0.00 Didn't type the following atom: ATOM 13577 QQD LEU 26 0.350 2.813 -3.437 1.00 0.00 Didn't type the following atom: ATOM 13677 QD ARG 30 -1.793 2.762 -7.492 1.00 0.00 Didn't type the following atom: ATOM 13704 QB ARG 31 -0.419 8.157 -1.948 1.00 0.00 Didn't type the following atom: ATOM 13705 QG ARG 31 0.560 6.053 -2.811 1.00 0.00 Didn't type the following atom: ATOM 13707 QH1 ARG 31 0.781 8.568 1.122 1.00 0.00 Didn't type the following atom: ATOM 13728 QG1 ILE 32 -3.287 12.250 -2.611 1.00 0.00 Didn't type the following atom: ATOM 13767 QG1 ILE 34 -5.764 1.559 -2.385 1.00 0.00 Didn't type the following atom: ATOM 13768 QG2 ILE 34 -3.396 4.134 -1.902 1.00 0.00 Didn't type the following atom: ATOM 13769 QD1 ILE 34 -3.890 1.188 -1.140 1.00 0.00 Didn't type the following atom: ATOM 13780 QB ALA 35 -5.265 7.890 1.127 1.00 0.00 Didn't type the following atom: ATOM 13829 QB LEU 38 -7.539 1.405 0.812 1.00 0.00 Didn't type the following atom: ATOM 13830 QD1 LEU 38 -9.200 -0.902 -0.910 1.00 0.00 Didn't type the following atom: ATOM 13831 QD2 LEU 38 -6.220 -0.677 -0.126 1.00 0.00 Didn't type the following atom: ATOM 13832 QQD LEU 38 -7.710 -0.789 -0.518 1.00 0.00 Didn't type the following atom: ATOM 13864 QB LEU 40 -4.769 3.859 4.103 1.00 0.00 Didn't type the following atom: ATOM 13865 QD1 LEU 40 -7.153 1.696 3.968 1.00 0.00 Didn't type the following atom: ATOM 13866 QD2 LEU 40 -4.094 1.118 4.234 1.00 0.00 Didn't type the following atom: ATOM 13867 QQD LEU 40 -5.623 1.408 4.101 1.00 0.00 Didn't type the following atom: ATOM 13899 QG GLU 42 -1.968 10.215 0.889 1.00 0.00 Didn't type the following atom: ATOM 13947 QG GLN 44 -2.112 3.812 6.078 1.00 0.00 Didn't type the following atom: ATOM 13948 QE2 GLN 44 -4.258 2.353 7.817 1.00 0.00 Didn't type the following atom: ATOM 13968 QG1 ILE 45 -2.410 3.188 2.629 1.00 0.00 Didn't type the following atom: ATOM 13969 QG2 ILE 45 -0.314 3.534 0.245 1.00 0.00 Didn't type the following atom: ATOM 13970 QD1 ILE 45 -3.541 4.804 1.473 1.00 0.00 Didn't type the following atom: ATOM 14044 QB TRP 48 1.176 -0.221 5.135 1.00 0.00 Didn't type the following atom: ATOM 14065 QB PHE 49 3.639 1.409 -0.028 1.00 0.00 Didn't type the following atom: ATOM 14066 QR PHE 49 1.627 -0.612 -1.699 1.00 0.00 Didn't type the following atom: ATOM 14084 QB GLN 50 7.768 1.575 4.113 1.00 0.00 Didn't type the following atom: ATOM 14128 QG ARG 52 3.904 -5.129 -0.477 1.00 0.00 Didn't type the following atom: ATOM 14129 QD ARG 52 2.064 -6.405 0.413 1.00 0.00 Didn't type the following atom: ATOM 14157 QG ARG 53 6.963 -2.327 -3.174 1.00 0.00 Didn't type the following atom: ATOM 14158 QD ARG 53 7.460 -0.301 -4.010 1.00 0.00 Didn't type the following atom: ATOM 14160 QH2 ARG 53 7.856 2.214 -0.265 1.00 0.00 Didn't type the following atom: ATOM 14205 QD LYS 55 9.731 -7.311 -1.125 1.00 0.00 Didn't type the following atom: ATOM 14232 QB TRP 56 9.994 -5.947 -4.913 1.00 0.00 Didn't type the following atom: ATOM 14258 QE LYS 57 10.030 -0.995 -6.416 1.00 0.00 Didn't type the following atom: ATOM 14318 QB ASN 60 13.825 -7.981 -7.241 0.00 0.00 Didn't type the following atom: ATOM 14396 QA GLY 64 11.761 -2.454 -11.835 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m11.pdb ############========== now at pdbs/nmr/1hom-m11.pdb 666 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 14487 QB ARG 1 7.527 0.929 24.754 0.00 0.00 Didn't type the following atom: ATOM 14641 QB TYR 8 -4.278 -3.381 8.871 1.00 0.00 Didn't type the following atom: ATOM 14642 QR TYR 8 -1.590 -1.681 9.836 1.00 0.00 Didn't type the following atom: ATOM 14727 QB GLN 12 -6.592 -3.592 7.194 1.00 0.00 Didn't type the following atom: ATOM 14728 QG GLN 12 -6.719 -1.225 6.640 1.00 0.00 Didn't type the following atom: ATOM 14783 QB GLU 15 -8.363 -3.482 0.429 1.00 0.00 Didn't type the following atom: ATOM 14784 QG GLU 15 -8.165 -2.596 -1.884 1.00 0.00 Didn't type the following atom: ATOM 14804 QB LEU 16 -2.280 -3.154 1.832 1.00 0.00 Didn't type the following atom: ATOM 14805 QD1 LEU 16 -3.804 -0.078 1.476 1.00 0.00 Didn't type the following atom: ATOM 14806 QD2 LEU 16 -2.089 -1.323 3.799 1.00 0.00 Didn't type the following atom: ATOM 14807 QQD LEU 16 -2.947 -0.701 2.638 1.00 0.00 Didn't type the following atom: ATOM 14824 QG GLU 17 -0.231 -7.788 -0.049 1.00 0.00 Didn't type the following atom: ATOM 14848 QG LYS 18 -7.033 -5.178 -3.652 1.00 0.00 Didn't type the following atom: ATOM 14867 QB GLU 19 -3.092 -1.407 -3.760 1.00 0.00 Didn't type the following atom: ATOM 14868 QG GLU 19 -5.451 -1.515 -3.829 1.00 0.00 Didn't type the following atom: ATOM 14889 QB PHE 20 0.794 -4.625 -2.492 1.00 0.00 Didn't type the following atom: ATOM 14890 QR PHE 20 4.091 -4.432 -2.687 1.00 0.00 Didn't type the following atom: ATOM 14930 QR PHE 22 -4.567 -5.133 -10.860 1.00 0.00 Didn't type the following atom: ATOM 14946 QD2 ASN 23 -0.209 -0.267 -6.098 1.00 0.00 Didn't type the following atom: ATOM 14972 QG ARG 24 7.644 -2.694 -8.245 1.00 0.00 Didn't type the following atom: ATOM 14973 QD ARG 24 7.199 -3.820 -6.315 1.00 0.00 Didn't type the following atom: ATOM 14974 QH1 ARG 24 4.095 -4.187 -5.364 1.00 0.00 Didn't type the following atom: ATOM 15018 QB LEU 26 2.356 4.807 -4.045 1.00 0.00 Didn't type the following atom: ATOM 15019 QD1 LEU 26 0.826 3.240 -2.347 1.00 0.00 Didn't type the following atom: ATOM 15020 QD2 LEU 26 -0.316 3.064 -5.177 1.00 0.00 Didn't type the following atom: ATOM 15021 QQD LEU 26 0.255 3.153 -3.762 1.00 0.00 Didn't type the following atom: ATOM 15120 QG ARG 30 -1.820 3.913 -7.093 1.00 0.00 Didn't type the following atom: ATOM 15149 QG ARG 31 0.420 6.533 -2.505 1.00 0.00 Didn't type the following atom: ATOM 15190 QB GLU 33 -6.529 5.548 -6.235 1.00 0.00 Didn't type the following atom: ATOM 15211 QG1 ILE 34 -3.945 1.469 -2.840 1.00 0.00 Didn't type the following atom: ATOM 15212 QG2 ILE 34 -3.488 3.100 -0.607 1.00 0.00 Didn't type the following atom: ATOM 15213 QD1 ILE 34 -3.845 2.371 -4.951 1.00 0.00 Didn't type the following atom: ATOM 15224 QB ALA 35 -5.556 7.599 1.087 1.00 0.00 Didn't type the following atom: ATOM 15273 QB LEU 38 -9.293 -0.372 1.998 1.00 0.00 Didn't type the following atom: ATOM 15274 QD1 LEU 38 -6.759 0.146 3.277 1.00 0.00 Didn't type the following atom: ATOM 15275 QD2 LEU 38 -6.781 0.207 0.207 1.00 0.00 Didn't type the following atom: ATOM 15276 QQD LEU 38 -6.771 0.176 1.742 1.00 0.00 Didn't type the following atom: ATOM 15308 QB LEU 40 -5.014 3.275 4.130 1.00 0.00 Didn't type the following atom: ATOM 15309 QD1 LEU 40 -6.394 0.979 6.098 1.00 0.00 Didn't type the following atom: ATOM 15310 QD2 LEU 40 -3.457 1.121 5.190 1.00 0.00 Didn't type the following atom: ATOM 15311 QQD LEU 40 -4.925 1.049 5.644 1.00 0.00 Didn't type the following atom: ATOM 15343 QG GLU 42 -2.401 9.670 0.413 1.00 0.00 Didn't type the following atom: ATOM 15391 QG GLN 44 -1.681 3.614 6.414 1.00 0.00 Didn't type the following atom: ATOM 15412 QG1 ILE 45 -2.278 2.972 2.518 1.00 0.00 Didn't type the following atom: ATOM 15413 QG2 ILE 45 -0.324 3.876 0.166 1.00 0.00 Didn't type the following atom: ATOM 15414 QD1 ILE 45 -3.548 4.803 1.976 1.00 0.00 Didn't type the following atom: ATOM 15437 QB LYS 46 3.853 6.546 1.936 1.00 0.00 Didn't type the following atom: ATOM 15488 QB TRP 48 1.377 -0.160 4.746 1.00 0.00 Didn't type the following atom: ATOM 15509 QB PHE 49 3.958 1.467 -0.485 1.00 0.00 Didn't type the following atom: ATOM 15510 QR PHE 49 1.338 0.070 -2.009 1.00 0.00 Didn't type the following atom: ATOM 15571 QB ARG 52 4.375 -3.923 1.610 1.00 0.00 Didn't type the following atom: ATOM 15572 QG ARG 52 3.805 -5.076 -0.114 1.00 0.00 Didn't type the following atom: ATOM 15600 QB ARG 53 8.180 -2.860 -2.286 1.00 0.00 Didn't type the following atom: ATOM 15601 QG ARG 53 9.656 -1.534 -0.921 1.00 0.00 Didn't type the following atom: ATOM 15604 QH2 ARG 53 5.424 -0.473 -4.130 1.00 0.00 Didn't type the following atom: ATOM 15623 QG MET 54 12.502 -5.641 3.470 1.00 0.00 Didn't type the following atom: ATOM 15676 QB TRP 56 10.026 -6.649 -3.115 1.00 0.00 Didn't type the following atom: ATOM 15701 QD LYS 57 13.002 -2.637 -1.168 1.00 0.00 Didn't type the following atom: ATOM 15727 QG LYS 58 15.619 -5.618 0.843 1.00 0.00 Didn't type the following atom: ATOM 15747 QG GLU 59 16.734 -9.287 -0.182 1.00 0.00 Didn't type the following atom: ATOM 15762 QB ASN 60 13.033 -9.127 -5.395 0.00 0.00 Didn't type the following atom: ATOM 15787 QG LYS 61 14.700 -5.294 -7.215 0.00 0.00 Didn't type the following atom: ATOM 15829 QG LYS 63 21.866 -9.376 -8.157 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m12.pdb ############========== now at pdbs/nmr/1hom-m12.pdb 667 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 16025 QG ARG 5 -3.999 -6.847 16.936 0.00 0.00 Didn't type the following atom: ATOM 16063 QG2 THR 7 -3.565 -6.537 13.933 1.00 0.00 Didn't type the following atom: ATOM 16085 QB TYR 8 -3.723 -3.673 8.421 1.00 0.00 Didn't type the following atom: ATOM 16086 QR TYR 8 -1.475 -1.505 9.682 1.00 0.00 Didn't type the following atom: ATOM 16171 QB GLN 12 -6.905 -2.991 6.327 1.00 0.00 Didn't type the following atom: ATOM 16172 QG GLN 12 -5.763 -1.286 4.946 1.00 0.00 Didn't type the following atom: ATOM 16188 QG2 THR 13 -1.976 -7.825 4.008 1.00 0.00 Didn't type the following atom: ATOM 16208 QB LEU 14 -7.287 -8.174 1.923 1.00 0.00 Didn't type the following atom: ATOM 16227 QB GLU 15 -7.269 -3.177 -0.626 1.00 0.00 Didn't type the following atom: ATOM 16248 QB LEU 16 -2.207 -3.323 1.768 1.00 0.00 Didn't type the following atom: ATOM 16249 QD1 LEU 16 -3.404 -0.245 1.221 1.00 0.00 Didn't type the following atom: ATOM 16250 QD2 LEU 16 -1.805 -1.368 3.588 1.00 0.00 Didn't type the following atom: ATOM 16251 QQD LEU 16 -2.604 -0.807 2.404 1.00 0.00 Didn't type the following atom: ATOM 16292 QG LYS 18 -5.627 -8.219 -3.039 1.00 0.00 Didn't type the following atom: ATOM 16311 QB GLU 19 -2.439 -1.684 -3.890 1.00 0.00 Didn't type the following atom: ATOM 16333 QB PHE 20 1.856 -5.393 -3.075 1.00 0.00 Didn't type the following atom: ATOM 16334 QR PHE 20 5.087 -5.313 -3.685 1.00 0.00 Didn't type the following atom: ATOM 16417 QD ARG 24 8.531 -1.606 -6.723 1.00 0.00 Didn't type the following atom: ATOM 16418 QH1 ARG 24 9.605 0.067 -4.529 1.00 0.00 Didn't type the following atom: ATOM 16463 QD1 LEU 26 1.487 4.189 -2.026 1.00 0.00 Didn't type the following atom: ATOM 16464 QD2 LEU 26 0.095 3.284 -4.563 1.00 0.00 Didn't type the following atom: ATOM 16465 QQD LEU 26 0.791 3.737 -3.295 1.00 0.00 Didn't type the following atom: ATOM 16506 QG ARG 28 -1.486 13.207 -5.025 1.00 0.00 Didn't type the following atom: ATOM 16563 QB ARG 30 -1.619 5.156 -7.310 1.00 0.00 Didn't type the following atom: ATOM 16564 QG ARG 30 -3.077 3.506 -6.132 1.00 0.00 Didn't type the following atom: ATOM 16566 QH1 ARG 30 0.289 0.146 -6.555 1.00 0.00 Didn't type the following atom: ATOM 16567 QH2 ARG 30 -2.252 -1.536 -7.306 1.00 0.00 Didn't type the following atom: ATOM 16593 QG ARG 31 -0.279 6.983 -1.920 1.00 0.00 Didn't type the following atom: ATOM 16594 QD ARG 31 1.103 8.705 -1.187 1.00 0.00 Didn't type the following atom: ATOM 16655 QG1 ILE 34 -5.214 1.497 -1.659 1.00 0.00 Didn't type the following atom: ATOM 16656 QG2 ILE 34 -3.558 4.331 -1.617 1.00 0.00 Didn't type the following atom: ATOM 16657 QD1 ILE 34 -3.113 1.069 -2.518 1.00 0.00 Didn't type the following atom: ATOM 16668 QB ALA 35 -5.738 7.880 0.862 1.00 0.00 Didn't type the following atom: ATOM 16717 QB LEU 38 -7.256 0.878 2.680 1.00 0.00 Didn't type the following atom: ATOM 16718 QD1 LEU 38 -9.298 -0.994 0.449 1.00 0.00 Didn't type the following atom: ATOM 16719 QD2 LEU 38 -6.373 -0.067 -0.034 1.00 0.00 Didn't type the following atom: ATOM 16720 QQD LEU 38 -7.836 -0.531 0.207 1.00 0.00 Didn't type the following atom: ATOM 16752 QB LEU 40 -4.640 4.178 3.893 1.00 0.00 Didn't type the following atom: ATOM 16753 QD1 LEU 40 -6.232 2.393 6.476 1.00 0.00 Didn't type the following atom: ATOM 16754 QD2 LEU 40 -4.421 1.364 4.167 1.00 0.00 Didn't type the following atom: ATOM 16755 QQD LEU 40 -5.326 1.878 5.321 1.00 0.00 Didn't type the following atom: ATOM 16786 QB GLU 42 -0.127 9.497 0.690 1.00 0.00 Didn't type the following atom: ATOM 16813 QG ARG 43 -0.095 9.128 7.144 1.00 0.00 Didn't type the following atom: ATOM 16835 QG GLN 44 -2.245 3.818 6.668 1.00 0.00 Didn't type the following atom: ATOM 16836 QE2 GLN 44 -1.328 0.999 6.505 1.00 0.00 Didn't type the following atom: ATOM 16856 QG1 ILE 45 -2.241 5.146 1.844 1.00 0.00 Didn't type the following atom: ATOM 16857 QG2 ILE 45 0.197 3.895 0.017 1.00 0.00 Didn't type the following atom: ATOM 16858 QD1 ILE 45 -2.670 2.900 1.612 1.00 0.00 Didn't type the following atom: ATOM 16906 QG2 ILE 47 3.880 1.844 8.367 1.00 0.00 Didn't type the following atom: ATOM 16932 QB TRP 48 1.243 0.031 4.697 1.00 0.00 Didn't type the following atom: ATOM 16954 QR PHE 49 1.708 0.753 -1.592 1.00 0.00 Didn't type the following atom: ATOM 17015 QB ARG 52 4.715 -3.199 1.887 1.00 0.00 Didn't type the following atom: ATOM 17017 QD ARG 52 4.774 -4.382 -1.196 1.00 0.00 Didn't type the following atom: ATOM 17018 QH1 ARG 52 4.673 -1.671 -2.978 1.00 0.00 Didn't type the following atom: ATOM 17019 QH2 ARG 52 1.525 -2.137 -2.523 1.00 0.00 Didn't type the following atom: ATOM 17044 QB ARG 53 9.938 -1.033 0.307 1.00 0.00 Didn't type the following atom: ATOM 17045 QG ARG 53 9.988 -1.417 -2.132 1.00 0.00 Didn't type the following atom: ATOM 17120 QB TRP 56 9.609 -5.748 -2.726 1.00 0.00 Didn't type the following atom: ATOM 17171 QG LYS 58 16.163 -8.001 0.511 1.00 0.00 Didn't type the following atom: ATOM 17206 QB ASN 60 11.037 -8.071 -5.818 0.00 0.00 Didn't type the following atom: ATOM 17232 QD LYS 61 13.312 -5.012 -7.392 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m13.pdb ############========== now at pdbs/nmr/1hom-m13.pdb 668 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 17431 QB ARG 3 -0.944 1.882 22.755 0.00 0.00 Didn't type the following atom: ATOM 17529 QB TYR 8 -3.741 -3.621 8.516 1.00 0.00 Didn't type the following atom: ATOM 17530 QR TYR 8 -1.305 -1.434 9.205 1.00 0.00 Didn't type the following atom: ATOM 17572 QD ARG 10 -8.287 -10.884 5.141 1.00 0.00 Didn't type the following atom: ATOM 17615 QB GLN 12 -7.079 -3.467 6.947 1.00 0.00 Didn't type the following atom: ATOM 17616 QG GLN 12 -6.711 -1.286 5.987 1.00 0.00 Didn't type the following atom: ATOM 17652 QB LEU 14 -7.947 -8.024 0.967 1.00 0.00 Didn't type the following atom: ATOM 17655 QQD LEU 14 -7.632 -10.497 1.913 1.00 0.00 Didn't type the following atom: ATOM 17672 QG GLU 15 -9.701 -3.818 0.465 1.00 0.00 Didn't type the following atom: ATOM 17692 QB LEU 16 -2.679 -3.476 1.910 1.00 0.00 Didn't type the following atom: ATOM 17693 QD1 LEU 16 -4.289 -0.587 1.698 1.00 0.00 Didn't type the following atom: ATOM 17694 QD2 LEU 16 -2.386 -1.625 3.911 1.00 0.00 Didn't type the following atom: ATOM 17695 QQD LEU 16 -3.337 -1.106 2.805 1.00 0.00 Didn't type the following atom: ATOM 17712 QG GLU 17 0.082 -7.562 0.292 1.00 0.00 Didn't type the following atom: ATOM 17755 QB GLU 19 -2.837 -1.725 -3.635 1.00 0.00 Didn't type the following atom: ATOM 17777 QB PHE 20 0.780 -5.840 -2.824 1.00 0.00 Didn't type the following atom: ATOM 17778 QR PHE 20 3.927 -6.571 -3.557 1.00 0.00 Didn't type the following atom: ATOM 17818 QR PHE 22 -5.038 -5.678 -10.282 1.00 0.00 Didn't type the following atom: ATOM 17907 QD1 LEU 26 1.736 3.578 -2.171 1.00 0.00 Didn't type the following atom: ATOM 17908 QD2 LEU 26 0.473 2.710 -4.849 1.00 0.00 Didn't type the following atom: ATOM 17909 QQD LEU 26 1.105 3.144 -3.510 1.00 0.00 Didn't type the following atom: ATOM 18007 QB ARG 30 -0.976 5.464 -7.164 1.00 0.00 Didn't type the following atom: ATOM 18009 QD ARG 30 -1.686 2.441 -7.463 1.00 0.00 Didn't type the following atom: ATOM 18010 QH1 ARG 30 -2.107 3.817 -3.772 1.00 0.00 Didn't type the following atom: ATOM 18011 QH2 ARG 30 -2.528 0.737 -4.180 1.00 0.00 Didn't type the following atom: ATOM 18036 QB ARG 31 -0.740 8.535 -2.044 1.00 0.00 Didn't type the following atom: ATOM 18037 QG ARG 31 0.410 6.374 -2.269 1.00 0.00 Didn't type the following atom: ATOM 18062 QD1 ILE 32 -2.616 11.871 -1.851 1.00 0.00 Didn't type the following atom: ATOM 18100 QG2 ILE 34 -3.538 4.076 -1.110 1.00 0.00 Didn't type the following atom: ATOM 18101 QD1 ILE 34 -3.736 1.028 -1.277 1.00 0.00 Didn't type the following atom: ATOM 18112 QB ALA 35 -5.566 7.858 1.072 1.00 0.00 Didn't type the following atom: ATOM 18162 QD1 LEU 38 -7.182 0.112 3.297 1.00 0.00 Didn't type the following atom: ATOM 18163 QD2 LEU 38 -7.206 0.405 0.327 1.00 0.00 Didn't type the following atom: ATOM 18164 QQD LEU 38 -7.193 0.258 1.813 1.00 0.00 Didn't type the following atom: ATOM 18196 QB LEU 40 -5.320 3.241 3.960 1.00 0.00 Didn't type the following atom: ATOM 18197 QD1 LEU 40 -6.903 1.825 6.686 1.00 0.00 Didn't type the following atom: ATOM 18198 QD2 LEU 40 -4.373 0.759 5.083 1.00 0.00 Didn't type the following atom: ATOM 18199 QQD LEU 40 -5.638 1.292 5.885 1.00 0.00 Didn't type the following atom: ATOM 18279 QG GLN 44 -1.116 2.824 8.334 1.00 0.00 Didn't type the following atom: ATOM 18280 QE2 GLN 44 -2.579 4.356 5.695 1.00 0.00 Didn't type the following atom: ATOM 18300 QG1 ILE 45 -2.300 4.716 2.425 1.00 0.00 Didn't type the following atom: ATOM 18301 QG2 ILE 45 0.015 3.690 0.298 1.00 0.00 Didn't type the following atom: ATOM 18302 QD1 ILE 45 -2.757 2.505 1.995 1.00 0.00 Didn't type the following atom: ATOM 18350 QG2 ILE 47 4.721 1.033 8.284 1.00 0.00 Didn't type the following atom: ATOM 18376 QB TRP 48 1.172 -0.416 4.886 1.00 0.00 Didn't type the following atom: ATOM 18398 QR PHE 49 1.377 0.287 -1.408 1.00 0.00 Didn't type the following atom: ATOM 18459 QB ARG 52 4.188 -3.702 1.573 1.00 0.00 Didn't type the following atom: ATOM 18461 QD ARG 52 3.709 -5.079 -1.356 1.00 0.00 Didn't type the following atom: ATOM 18462 QH1 ARG 52 3.491 -2.690 -3.487 1.00 0.00 Didn't type the following atom: ATOM 18463 QH2 ARG 52 0.462 -2.670 -2.461 1.00 0.00 Didn't type the following atom: ATOM 18488 QB ARG 53 8.873 -2.160 -1.744 1.00 0.00 Didn't type the following atom: ATOM 18489 QG ARG 53 6.782 -3.052 -2.720 1.00 0.00 Didn't type the following atom: ATOM 18490 QD ARG 53 6.356 -0.809 -1.863 1.00 0.00 Didn't type the following atom: ATOM 18492 QH2 ARG 53 4.626 1.368 -4.985 1.00 0.00 Didn't type the following atom: ATOM 18511 QG MET 54 12.380 -5.785 3.260 1.00 0.00 Didn't type the following atom: ATOM 18615 QG LYS 58 15.631 -4.532 0.328 1.00 0.00 Didn't type the following atom: ATOM 18617 QE LYS 58 15.296 -4.854 2.806 1.00 0.00 Didn't type the following atom: ATOM 18650 QB ASN 60 13.857 -8.400 -6.378 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m14.pdb ############========== now at pdbs/nmr/1hom-m14.pdb 669 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 18973 QB TYR 8 -4.025 -3.146 8.557 1.00 0.00 Didn't type the following atom: ATOM 18974 QR TYR 8 -1.625 -0.948 9.231 1.00 0.00 Didn't type the following atom: ATOM 19016 QD ARG 10 -7.966 -9.826 4.650 1.00 0.00 Didn't type the following atom: ATOM 19059 QB GLN 12 -6.948 -2.386 6.098 1.00 0.00 Didn't type the following atom: ATOM 19060 QG GLN 12 -4.978 -1.288 5.578 1.00 0.00 Didn't type the following atom: ATOM 19061 QE2 GLN 12 -7.424 0.946 5.762 1.00 0.00 Didn't type the following atom: ATOM 19076 QG2 THR 13 -2.358 -7.549 4.230 1.00 0.00 Didn't type the following atom: ATOM 19096 QB LEU 14 -7.664 -7.517 1.791 1.00 0.00 Didn't type the following atom: ATOM 19116 QG GLU 15 -7.040 -2.291 0.044 1.00 0.00 Didn't type the following atom: ATOM 19136 QB LEU 16 -2.222 -3.099 1.448 1.00 0.00 Didn't type the following atom: ATOM 19137 QD1 LEU 16 -3.586 -0.091 0.558 1.00 0.00 Didn't type the following atom: ATOM 19138 QD2 LEU 16 -2.256 -1.034 3.251 1.00 0.00 Didn't type the following atom: ATOM 19139 QQD LEU 16 -2.921 -0.563 1.905 1.00 0.00 Didn't type the following atom: ATOM 19156 QG GLU 17 0.476 -7.474 0.199 1.00 0.00 Didn't type the following atom: ATOM 19179 QB LYS 18 -5.471 -6.932 -3.726 1.00 0.00 Didn't type the following atom: ATOM 19199 QB GLU 19 -3.007 -1.960 -4.822 1.00 0.00 Didn't type the following atom: ATOM 19221 QB PHE 20 1.129 -4.843 -2.934 1.00 0.00 Didn't type the following atom: ATOM 19222 QR PHE 20 4.387 -4.804 -3.149 1.00 0.00 Didn't type the following atom: ATOM 19261 QB PHE 22 -1.955 -3.822 -9.315 1.00 0.00 Didn't type the following atom: ATOM 19262 QR PHE 22 -4.127 -5.680 -10.932 1.00 0.00 Didn't type the following atom: ATOM 19278 QD2 ASN 23 0.299 -0.387 -6.818 1.00 0.00 Didn't type the following atom: ATOM 19304 QG ARG 24 7.815 -3.093 -6.017 1.00 0.00 Didn't type the following atom: ATOM 19305 QD ARG 24 6.521 -4.957 -5.619 1.00 0.00 Didn't type the following atom: ATOM 19350 QB LEU 26 1.899 4.646 -3.937 1.00 0.00 Didn't type the following atom: ATOM 19351 QD1 LEU 26 0.130 3.202 -2.381 1.00 0.00 Didn't type the following atom: ATOM 19352 QD2 LEU 26 -0.713 3.013 -5.294 1.00 0.00 Didn't type the following atom: ATOM 19353 QQD LEU 26 -0.291 3.107 -3.838 1.00 0.00 Didn't type the following atom: ATOM 19451 QB ARG 30 -2.099 4.892 -6.779 1.00 0.00 Didn't type the following atom: ATOM 19455 QH2 ARG 30 -2.899 -0.149 -7.196 1.00 0.00 Didn't type the following atom: ATOM 19480 QB ARG 31 -1.473 8.560 -2.180 1.00 0.00 Didn't type the following atom: ATOM 19481 QG ARG 31 0.190 7.632 -3.590 1.00 0.00 Didn't type the following atom: ATOM 19482 QD ARG 31 0.625 6.676 -1.353 1.00 0.00 Didn't type the following atom: ATOM 19543 QG1 ILE 34 -5.281 1.306 -2.107 1.00 0.00 Didn't type the following atom: ATOM 19544 QG2 ILE 34 -3.473 3.733 -0.882 1.00 0.00 Didn't type the following atom: ATOM 19545 QD1 ILE 34 -3.200 0.951 -3.039 1.00 0.00 Didn't type the following atom: ATOM 19556 QB ALA 35 -5.572 7.697 1.278 1.00 0.00 Didn't type the following atom: ATOM 19605 QB LEU 38 -8.416 0.977 3.455 1.00 0.00 Didn't type the following atom: ATOM 19606 QD1 LEU 38 -9.866 -0.684 0.837 1.00 0.00 Didn't type the following atom: ATOM 19607 QD2 LEU 38 -6.794 0.637 0.761 1.00 0.00 Didn't type the following atom: ATOM 19608 QQD LEU 38 -8.330 -0.023 0.799 1.00 0.00 Didn't type the following atom: ATOM 19640 QB LEU 40 -4.439 3.468 4.511 1.00 0.00 Didn't type the following atom: ATOM 19641 QD1 LEU 40 -5.239 1.958 7.565 1.00 0.00 Didn't type the following atom: ATOM 19642 QD2 LEU 40 -2.849 1.229 5.513 1.00 0.00 Didn't type the following atom: ATOM 19643 QQD LEU 40 -4.044 1.594 6.539 1.00 0.00 Didn't type the following atom: ATOM 19675 QG GLU 42 -1.393 10.153 0.599 1.00 0.00 Didn't type the following atom: ATOM 19722 QB GLN 44 -1.101 4.205 7.132 1.00 0.00 Didn't type the following atom: ATOM 19744 QG1 ILE 45 -2.195 3.283 2.266 1.00 0.00 Didn't type the following atom: ATOM 19745 QG2 ILE 45 -0.009 3.980 0.131 1.00 0.00 Didn't type the following atom: ATOM 19746 QD1 ILE 45 -3.266 5.237 1.711 1.00 0.00 Didn't type the following atom: ATOM 19771 QD LYS 46 7.476 5.209 2.291 1.00 0.00 Didn't type the following atom: ATOM 19794 QG2 ILE 47 4.662 1.769 8.212 1.00 0.00 Didn't type the following atom: ATOM 19820 QB TRP 48 1.066 0.031 4.671 1.00 0.00 Didn't type the following atom: ATOM 19842 QR PHE 49 1.641 0.046 -1.871 1.00 0.00 Didn't type the following atom: ATOM 19860 QB GLN 50 7.727 2.099 3.680 1.00 0.00 Didn't type the following atom: ATOM 19903 QB ARG 52 4.419 -3.524 0.664 1.00 0.00 Didn't type the following atom: ATOM 19905 QD ARG 52 2.287 -5.598 -0.102 1.00 0.00 Didn't type the following atom: ATOM 19932 QB ARG 53 8.652 -1.302 -1.118 1.00 0.00 Didn't type the following atom: ATOM 19933 QG ARG 53 8.993 -2.232 -3.358 1.00 0.00 Didn't type the following atom: ATOM 19934 QD ARG 53 8.064 -0.098 -3.708 1.00 0.00 Didn't type the following atom: ATOM 19955 QG MET 54 11.756 -6.064 3.417 1.00 0.00 Didn't type the following atom: ATOM 19956 QE MET 54 11.920 -7.112 6.186 1.00 0.00 Didn't type the following atom: ATOM 20033 QD LYS 57 11.256 -2.039 -5.207 1.00 0.00 Didn't type the following atom: ATOM 20035 QZ LYS 57 9.887 -0.212 -7.006 1.00 0.00 Didn't type the following atom: ATOM 20059 QG LYS 58 15.063 -5.533 0.346 1.00 0.00 Didn't type the following atom: ATOM 20094 QB ASN 60 13.797 -8.608 -6.160 0.00 0.00 Didn't type the following atom: ATOM 20206 QD PRO 66 25.619 -6.537 -9.151 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m15.pdb ############========== now at pdbs/nmr/1hom-m15.pdb 670 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 20417 QB TYR 8 -4.398 -3.694 8.521 1.00 0.00 Didn't type the following atom: ATOM 20418 QR TYR 8 -2.222 -1.335 9.404 1.00 0.00 Didn't type the following atom: ATOM 20462 QH2 ARG 10 -4.575 -9.334 2.967 1.00 0.00 Didn't type the following atom: ATOM 20503 QB GLN 12 -7.531 -3.459 6.874 1.00 0.00 Didn't type the following atom: ATOM 20504 QG GLN 12 -6.820 -1.402 5.843 1.00 0.00 Didn't type the following atom: ATOM 20540 QB LEU 14 -7.193 -8.988 2.204 1.00 0.00 Didn't type the following atom: ATOM 20559 QB GLU 15 -8.111 -3.551 0.325 1.00 0.00 Didn't type the following atom: ATOM 20580 QB LEU 16 -2.737 -3.555 1.812 1.00 0.00 Didn't type the following atom: ATOM 20581 QD1 LEU 16 -3.936 -0.443 1.181 1.00 0.00 Didn't type the following atom: ATOM 20582 QD2 LEU 16 -2.339 -1.591 3.599 1.00 0.00 Didn't type the following atom: ATOM 20583 QQD LEU 16 -3.137 -1.017 2.390 1.00 0.00 Didn't type the following atom: ATOM 20623 QB LYS 18 -5.885 -7.038 -3.214 1.00 0.00 Didn't type the following atom: ATOM 20643 QB GLU 19 -3.136 -2.038 -3.436 1.00 0.00 Didn't type the following atom: ATOM 20665 QB PHE 20 1.110 -5.600 -3.006 1.00 0.00 Didn't type the following atom: ATOM 20666 QR PHE 20 4.353 -5.646 -3.560 1.00 0.00 Didn't type the following atom: ATOM 20705 QB PHE 22 -2.335 -3.454 -9.300 1.00 0.00 Didn't type the following atom: ATOM 20706 QR PHE 22 -4.613 -5.511 -10.611 1.00 0.00 Didn't type the following atom: ATOM 20748 QG ARG 24 5.861 -4.570 -6.440 1.00 0.00 Didn't type the following atom: ATOM 20795 QD1 LEU 26 1.033 3.878 -2.189 1.00 0.00 Didn't type the following atom: ATOM 20796 QD2 LEU 26 -0.505 3.265 -4.764 1.00 0.00 Didn't type the following atom: ATOM 20797 QQD LEU 26 0.264 3.571 -3.476 1.00 0.00 Didn't type the following atom: ATOM 20838 QG ARG 28 -0.109 13.290 -4.985 1.00 0.00 Didn't type the following atom: ATOM 20897 QD ARG 30 -2.698 3.243 -5.877 1.00 0.00 Didn't type the following atom: ATOM 20898 QH1 ARG 30 -3.775 0.962 -8.164 1.00 0.00 Didn't type the following atom: ATOM 20925 QG ARG 31 0.499 6.892 -1.454 1.00 0.00 Didn't type the following atom: ATOM 20926 QD ARG 31 0.717 8.760 -0.178 1.00 0.00 Didn't type the following atom: ATOM 20950 QD1 ILE 32 -2.303 12.328 -2.912 1.00 0.00 Didn't type the following atom: ATOM 20987 QG1 ILE 34 -5.441 1.808 -1.616 1.00 0.00 Didn't type the following atom: ATOM 20988 QG2 ILE 34 -3.310 4.362 -1.560 1.00 0.00 Didn't type the following atom: ATOM 20989 QD1 ILE 34 -3.293 1.146 -2.145 1.00 0.00 Didn't type the following atom: ATOM 21000 QB ALA 35 -5.121 7.994 1.199 1.00 0.00 Didn't type the following atom: ATOM 21049 QB LEU 38 -8.209 1.630 2.955 1.00 0.00 Didn't type the following atom: ATOM 21050 QD1 LEU 38 -9.634 -1.124 1.569 1.00 0.00 Didn't type the following atom: ATOM 21051 QD2 LEU 38 -6.947 0.047 0.440 1.00 0.00 Didn't type the following atom: ATOM 21052 QQD LEU 38 -8.290 -0.538 1.004 1.00 0.00 Didn't type the following atom: ATOM 21084 QB LEU 40 -5.007 3.840 4.090 1.00 0.00 Didn't type the following atom: ATOM 21085 QD1 LEU 40 -7.001 1.894 6.038 1.00 0.00 Didn't type the following atom: ATOM 21086 QD2 LEU 40 -4.480 1.072 4.462 1.00 0.00 Didn't type the following atom: ATOM 21087 QQD LEU 40 -5.740 1.483 5.250 1.00 0.00 Didn't type the following atom: ATOM 21146 QD ARG 43 -0.041 8.755 7.767 1.00 0.00 Didn't type the following atom: ATOM 21167 QG GLN 44 -2.772 3.877 6.006 1.00 0.00 Didn't type the following atom: ATOM 21188 QG1 ILE 45 -2.724 4.826 2.030 1.00 0.00 Didn't type the following atom: ATOM 21189 QG2 ILE 45 -0.412 3.551 -0.025 1.00 0.00 Didn't type the following atom: ATOM 21190 QD1 ILE 45 -3.166 2.571 1.794 1.00 0.00 Didn't type the following atom: ATOM 21216 QE LYS 46 4.246 5.995 -0.963 1.00 0.00 Didn't type the following atom: ATOM 21264 QB TRP 48 0.945 -0.294 4.794 1.00 0.00 Didn't type the following atom: ATOM 21286 QR PHE 49 1.019 0.436 -1.699 1.00 0.00 Didn't type the following atom: ATOM 21347 QB ARG 52 4.156 -3.725 1.857 1.00 0.00 Didn't type the following atom: ATOM 21349 QD ARG 52 3.475 -5.316 -1.132 1.00 0.00 Didn't type the following atom: ATOM 21350 QH1 ARG 52 4.678 -2.037 -2.130 1.00 0.00 Didn't type the following atom: ATOM 21351 QH2 ARG 52 1.488 -2.195 -2.730 1.00 0.00 Didn't type the following atom: ATOM 21379 QH1 ARG 53 9.388 -3.280 -6.742 1.00 0.00 Didn't type the following atom: ATOM 21380 QH2 ARG 53 8.888 -5.938 -4.968 1.00 0.00 Didn't type the following atom: ATOM 21424 QG LYS 55 14.040 -10.090 1.598 1.00 0.00 Didn't type the following atom: ATOM 21477 QD LYS 57 12.057 -2.072 -5.442 1.00 0.00 Didn't type the following atom: ATOM 21538 QB ASN 60 13.585 -9.240 -5.595 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m16.pdb ############========== now at pdbs/nmr/1hom-m16.pdb 671 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 21861 QB TYR 8 -3.553 -4.128 8.554 1.00 0.00 Didn't type the following atom: ATOM 21862 QR TYR 8 -1.529 -1.639 9.576 1.00 0.00 Didn't type the following atom: ATOM 21904 QD ARG 10 -6.272 -10.883 4.698 1.00 0.00 Didn't type the following atom: ATOM 21947 QB GLN 12 -7.231 -3.273 7.099 1.00 0.00 Didn't type the following atom: ATOM 21948 QG GLN 12 -5.657 -1.614 6.200 1.00 0.00 Didn't type the following atom: ATOM 21964 QG2 THR 13 -2.990 -8.203 4.138 1.00 0.00 Didn't type the following atom: ATOM 21984 QB LEU 14 -7.792 -7.601 2.016 1.00 0.00 Didn't type the following atom: ATOM 22004 QG GLU 15 -7.944 -2.461 0.883 1.00 0.00 Didn't type the following atom: ATOM 22024 QB LEU 16 -2.541 -3.505 1.918 1.00 0.00 Didn't type the following atom: ATOM 22025 QD1 LEU 16 -3.889 -0.524 1.568 1.00 0.00 Didn't type the following atom: ATOM 22026 QD2 LEU 16 -2.423 -1.768 4.003 1.00 0.00 Didn't type the following atom: ATOM 22027 QQD LEU 16 -3.156 -1.146 2.785 1.00 0.00 Didn't type the following atom: ATOM 22043 QB GLU 17 -2.121 -7.730 0.218 1.00 0.00 Didn't type the following atom: ATOM 22071 QZ LYS 18 -4.403 -8.747 -2.111 1.00 0.00 Didn't type the following atom: ATOM 22087 QB GLU 19 -2.251 -1.505 -4.382 1.00 0.00 Didn't type the following atom: ATOM 22088 QG GLU 19 -2.978 -0.579 -6.287 1.00 0.00 Didn't type the following atom: ATOM 22109 QB PHE 20 1.294 -5.830 -2.907 1.00 0.00 Didn't type the following atom: ATOM 22110 QR PHE 20 4.513 -6.439 -3.114 1.00 0.00 Didn't type the following atom: ATOM 22149 QB PHE 22 -2.443 -3.613 -9.355 1.00 0.00 Didn't type the following atom: ATOM 22150 QR PHE 22 -4.524 -5.861 -10.625 1.00 0.00 Didn't type the following atom: ATOM 22165 QB ASN 23 0.116 -0.537 -8.481 1.00 0.00 Didn't type the following atom: ATOM 22192 QG ARG 24 6.999 -3.269 -5.862 1.00 0.00 Didn't type the following atom: ATOM 22193 QD ARG 24 8.229 -4.838 -7.036 1.00 0.00 Didn't type the following atom: ATOM 22195 QH2 ARG 24 4.247 -6.940 -6.131 1.00 0.00 Didn't type the following atom: ATOM 22238 QB LEU 26 1.280 4.258 -4.343 1.00 0.00 Didn't type the following atom: ATOM 22239 QD1 LEU 26 -0.498 2.737 -2.898 1.00 0.00 Didn't type the following atom: ATOM 22240 QD2 LEU 26 -1.288 2.814 -5.861 1.00 0.00 Didn't type the following atom: ATOM 22241 QQD LEU 26 -0.893 2.776 -4.380 1.00 0.00 Didn't type the following atom: ATOM 22340 QG ARG 30 -4.295 4.482 -6.728 1.00 0.00 Didn't type the following atom: ATOM 22368 QB ARG 31 -1.015 8.218 -1.886 1.00 0.00 Didn't type the following atom: ATOM 22369 QG ARG 31 -0.242 5.914 -2.223 1.00 0.00 Didn't type the following atom: ATOM 22372 QH2 ARG 31 3.179 3.401 -1.075 1.00 0.00 Didn't type the following atom: ATOM 22432 QG2 ILE 34 -4.244 3.126 -0.822 1.00 0.00 Didn't type the following atom: ATOM 22433 QD1 ILE 34 -4.354 1.381 -4.038 1.00 0.00 Didn't type the following atom: ATOM 22444 QB ALA 35 -5.552 8.176 1.219 1.00 0.00 Didn't type the following atom: ATOM 22494 QD1 LEU 38 -7.126 -0.646 3.400 1.00 0.00 Didn't type the following atom: ATOM 22495 QD2 LEU 38 -6.687 0.605 0.653 1.00 0.00 Didn't type the following atom: ATOM 22496 QQD LEU 38 -6.907 -0.021 2.027 1.00 0.00 Didn't type the following atom: ATOM 22528 QB LEU 40 -4.917 3.813 4.219 1.00 0.00 Didn't type the following atom: ATOM 22529 QD1 LEU 40 -6.859 1.921 6.242 1.00 0.00 Didn't type the following atom: ATOM 22530 QD2 LEU 40 -4.260 1.164 4.704 1.00 0.00 Didn't type the following atom: ATOM 22531 QQD LEU 40 -5.559 1.542 5.474 1.00 0.00 Didn't type the following atom: ATOM 22562 QB GLU 42 -1.277 9.605 0.783 1.00 0.00 Didn't type the following atom: ATOM 22589 QG ARG 43 -0.373 9.546 6.558 1.00 0.00 Didn't type the following atom: ATOM 22611 QG GLN 44 -2.310 4.189 6.157 1.00 0.00 Didn't type the following atom: ATOM 22632 QG1 ILE 45 -2.612 4.396 2.035 1.00 0.00 Didn't type the following atom: ATOM 22633 QG2 ILE 45 -0.571 3.069 -0.169 1.00 0.00 Didn't type the following atom: ATOM 22634 QD1 ILE 45 -2.988 2.159 2.025 1.00 0.00 Didn't type the following atom: ATOM 22661 QZ LYS 46 2.688 9.502 2.098 1.00 0.00 Didn't type the following atom: ATOM 22708 QB TRP 48 0.980 -0.129 4.823 1.00 0.00 Didn't type the following atom: ATOM 22730 QR PHE 49 1.217 0.085 -1.775 1.00 0.00 Didn't type the following atom: ATOM 22791 QB ARG 52 3.915 -4.022 1.938 1.00 0.00 Didn't type the following atom: ATOM 22793 QD ARG 52 2.243 -6.036 -0.489 1.00 0.00 Didn't type the following atom: ATOM 22794 QH1 ARG 52 1.117 -2.701 -1.692 1.00 0.00 Didn't type the following atom: ATOM 22795 QH2 ARG 52 4.240 -2.091 -1.631 1.00 0.00 Didn't type the following atom: ATOM 22821 QG ARG 53 7.501 -2.550 -2.933 1.00 0.00 Didn't type the following atom: ATOM 22896 QB TRP 56 10.665 -6.817 -3.171 1.00 0.00 Didn't type the following atom: ATOM 22920 QG LYS 57 13.893 -3.038 -6.233 1.00 0.00 Didn't type the following atom: ATOM 22921 QD LYS 57 11.648 -2.201 -5.780 1.00 0.00 Didn't type the following atom: ATOM 22967 QG GLU 59 14.668 -10.303 -0.380 1.00 0.00 Didn't type the following atom: ATOM 23006 QB LYS 61 13.948 -6.174 -7.725 0.00 0.00 Didn't type the following atom: ATOM 23007 QG LYS 61 13.211 -8.409 -7.779 0.00 0.00 Didn't type the following atom: ATOM 23049 QG LYS 63 19.244 -6.947 -4.371 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m17.pdb ############========== now at pdbs/nmr/1hom-m17.pdb 672 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 23124 QB MET 0 -11.963 2.911 21.227 0.00 0.00 Didn't type the following atom: ATOM 23153 QD ARG 1 -13.516 0.595 18.852 0.00 0.00 Didn't type the following atom: ATOM 23207 QB ARG 3 -11.661 -1.995 18.346 0.00 0.00 Didn't type the following atom: ATOM 23305 QB TYR 8 -4.102 -3.716 8.551 1.00 0.00 Didn't type the following atom: ATOM 23306 QR TYR 8 -1.655 -1.876 9.925 1.00 0.00 Didn't type the following atom: ATOM 23348 QD ARG 10 -8.319 -9.984 3.742 1.00 0.00 Didn't type the following atom: ATOM 23391 QB GLN 12 -6.619 -2.959 6.501 1.00 0.00 Didn't type the following atom: ATOM 23392 QG GLN 12 -5.922 -0.936 5.313 1.00 0.00 Didn't type the following atom: ATOM 23428 QB LEU 14 -7.438 -7.683 2.030 1.00 0.00 Didn't type the following atom: ATOM 23431 QQD LEU 14 -8.374 -9.289 0.225 1.00 0.00 Didn't type the following atom: ATOM 23448 QG GLU 15 -7.443 -1.678 -0.597 1.00 0.00 Didn't type the following atom: ATOM 23468 QB LEU 16 -1.728 -3.267 1.300 1.00 0.00 Didn't type the following atom: ATOM 23469 QD1 LEU 16 -3.341 -0.209 0.662 1.00 0.00 Didn't type the following atom: ATOM 23470 QD2 LEU 16 -2.185 -1.383 3.343 1.00 0.00 Didn't type the following atom: ATOM 23471 QQD LEU 16 -2.763 -0.796 2.003 1.00 0.00 Didn't type the following atom: ATOM 23488 QG GLU 17 1.018 -7.348 -0.081 1.00 0.00 Didn't type the following atom: ATOM 23531 QB GLU 19 -3.170 -2.277 -4.326 1.00 0.00 Didn't type the following atom: ATOM 23532 QG GLU 19 -2.081 -1.410 -6.374 1.00 0.00 Didn't type the following atom: ATOM 23553 QB PHE 20 1.346 -5.217 -3.057 1.00 0.00 Didn't type the following atom: ATOM 23554 QR PHE 20 4.487 -4.282 -2.924 1.00 0.00 Didn't type the following atom: ATOM 23594 QR PHE 22 -4.094 -6.551 -11.055 1.00 0.00 Didn't type the following atom: ATOM 23636 QG ARG 24 6.956 -2.529 -5.588 1.00 0.00 Didn't type the following atom: ATOM 23639 QH2 ARG 24 11.808 -1.712 -4.439 1.00 0.00 Didn't type the following atom: ATOM 23683 QD1 LEU 26 1.182 3.448 -2.217 1.00 0.00 Didn't type the following atom: ATOM 23684 QD2 LEU 26 -0.390 2.870 -4.782 1.00 0.00 Didn't type the following atom: ATOM 23685 QQD LEU 26 0.395 3.159 -3.500 1.00 0.00 Didn't type the following atom: ATOM 23783 QB ARG 30 -2.101 4.923 -6.438 1.00 0.00 Didn't type the following atom: ATOM 23786 QH1 ARG 30 -1.624 1.989 -7.954 1.00 0.00 Didn't type the following atom: ATOM 23813 QG ARG 31 -0.170 6.371 -2.935 1.00 0.00 Didn't type the following atom: ATOM 23815 QH1 ARG 31 2.560 7.658 -4.622 1.00 0.00 Didn't type the following atom: ATOM 23836 QG1 ILE 32 -4.397 12.031 -3.597 1.00 0.00 Didn't type the following atom: ATOM 23875 QG1 ILE 34 -5.365 1.639 -1.720 1.00 0.00 Didn't type the following atom: ATOM 23876 QG2 ILE 34 -3.697 4.164 -0.557 1.00 0.00 Didn't type the following atom: ATOM 23877 QD1 ILE 34 -3.379 1.477 -2.898 1.00 0.00 Didn't type the following atom: ATOM 23888 QB ALA 35 -5.707 8.336 1.171 1.00 0.00 Didn't type the following atom: ATOM 23937 QB LEU 38 -7.486 1.573 3.436 1.00 0.00 Didn't type the following atom: ATOM 23938 QD1 LEU 38 -7.467 0.863 0.212 1.00 0.00 Didn't type the following atom: ATOM 23939 QD2 LEU 38 -6.016 -0.513 2.417 1.00 0.00 Didn't type the following atom: ATOM 23940 QQD LEU 38 -6.742 0.175 1.315 1.00 0.00 Didn't type the following atom: ATOM 23972 QB LEU 40 -5.135 4.045 3.793 1.00 0.00 Didn't type the following atom: ATOM 23973 QD1 LEU 40 -6.006 2.622 6.852 1.00 0.00 Didn't type the following atom: ATOM 23974 QD2 LEU 40 -4.464 1.359 4.531 1.00 0.00 Didn't type the following atom: ATOM 23975 QQD LEU 40 -5.235 1.991 5.692 1.00 0.00 Didn't type the following atom: ATOM 24033 QG ARG 43 0.366 8.235 7.767 1.00 0.00 Didn't type the following atom: ATOM 24055 QG GLN 44 -1.414 6.517 7.349 1.00 0.00 Didn't type the following atom: ATOM 24076 QG1 ILE 45 -1.855 3.898 0.828 1.00 0.00 Didn't type the following atom: ATOM 24077 QG2 ILE 45 0.713 4.077 -0.031 1.00 0.00 Didn't type the following atom: ATOM 24078 QD1 ILE 45 -2.538 3.429 2.934 1.00 0.00 Didn't type the following atom: ATOM 24101 QB LYS 46 4.219 6.763 2.850 1.00 0.00 Didn't type the following atom: ATOM 24174 QR PHE 49 2.178 0.270 -1.797 1.00 0.00 Didn't type the following atom: ATOM 24235 QB ARG 52 5.006 -3.709 1.138 1.00 0.00 Didn't type the following atom: ATOM 24236 QG ARG 52 4.021 -5.379 0.424 1.00 0.00 Didn't type the following atom: ATOM 24237 QD ARG 52 6.096 -6.673 -0.067 1.00 0.00 Didn't type the following atom: ATOM 24264 QB ARG 53 10.058 -0.998 0.283 1.00 0.00 Didn't type the following atom: ATOM 24287 QG MET 54 12.105 -6.544 3.713 1.00 0.00 Didn't type the following atom: ATOM 24340 QB TRP 56 10.328 -5.881 -3.203 1.00 0.00 Didn't type the following atom: ATOM 24364 QG LYS 57 13.093 -1.819 -2.175 1.00 0.00 Didn't type the following atom: ATOM 24365 QD LYS 57 14.510 -3.321 -0.907 1.00 0.00 Didn't type the following atom: ATOM 24411 QG GLU 59 14.288 -10.046 -1.848 1.00 0.00 Didn't type the following atom: ATOM 24426 QB ASN 60 12.968 -8.413 -5.833 0.00 0.00 Didn't type the following atom: ATOM 24451 QG LYS 61 14.236 -6.809 -10.661 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m18.pdb ############========== now at pdbs/nmr/1hom-m18.pdb 673 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 24689 QG ARG 5 -0.507 -2.858 20.373 0.00 0.00 Didn't type the following atom: ATOM 24727 QG2 THR 7 -4.165 -4.377 14.118 1.00 0.00 Didn't type the following atom: ATOM 24749 QB TYR 8 -3.497 -3.737 7.973 1.00 0.00 Didn't type the following atom: ATOM 24750 QR TYR 8 -0.961 -1.736 8.865 1.00 0.00 Didn't type the following atom: ATOM 24835 QB GLN 12 -6.400 -3.000 6.337 1.00 0.00 Didn't type the following atom: ATOM 24836 QG GLN 12 -6.041 -0.966 5.033 1.00 0.00 Didn't type the following atom: ATOM 24852 QG2 THR 13 -2.531 -8.158 3.583 1.00 0.00 Didn't type the following atom: ATOM 24872 QB LEU 14 -7.949 -7.579 0.334 1.00 0.00 Didn't type the following atom: ATOM 24892 QG GLU 15 -7.446 -2.171 0.125 1.00 0.00 Didn't type the following atom: ATOM 24912 QB LEU 16 -2.082 -3.314 1.385 1.00 0.00 Didn't type the following atom: ATOM 24913 QD1 LEU 16 -3.793 -0.403 0.721 1.00 0.00 Didn't type the following atom: ATOM 24914 QD2 LEU 16 -2.573 -1.589 3.420 1.00 0.00 Didn't type the following atom: ATOM 24915 QQD LEU 16 -3.183 -0.996 2.071 1.00 0.00 Didn't type the following atom: ATOM 24932 QG GLU 17 0.420 -7.672 0.135 1.00 0.00 Didn't type the following atom: ATOM 24957 QD LYS 18 -6.840 -7.887 -2.487 1.00 0.00 Didn't type the following atom: ATOM 24975 QB GLU 19 -2.459 -1.988 -4.672 1.00 0.00 Didn't type the following atom: ATOM 24997 QB PHE 20 1.187 -5.571 -2.787 1.00 0.00 Didn't type the following atom: ATOM 24998 QR PHE 20 4.435 -5.893 -2.882 1.00 0.00 Didn't type the following atom: ATOM 25037 QB PHE 22 -2.390 -4.236 -9.161 1.00 0.00 Didn't type the following atom: ATOM 25038 QR PHE 22 -4.014 -6.325 -11.157 1.00 0.00 Didn't type the following atom: ATOM 25053 QB ASN 23 0.517 -0.520 -8.601 1.00 0.00 Didn't type the following atom: ATOM 25080 QG ARG 24 7.463 -2.047 -6.504 1.00 0.00 Didn't type the following atom: ATOM 25127 QD1 LEU 26 0.424 3.372 -2.317 1.00 0.00 Didn't type the following atom: ATOM 25128 QD2 LEU 26 -0.772 2.563 -4.983 1.00 0.00 Didn't type the following atom: ATOM 25129 QQD LEU 26 -0.174 2.967 -3.650 1.00 0.00 Didn't type the following atom: ATOM 25227 QB ARG 30 -2.978 4.490 -6.487 1.00 0.00 Didn't type the following atom: ATOM 25256 QB ARG 31 -1.292 8.420 -3.281 1.00 0.00 Didn't type the following atom: ATOM 25257 QG ARG 31 -1.093 8.417 -0.942 1.00 0.00 Didn't type the following atom: ATOM 25258 QD ARG 31 0.060 6.374 -1.069 1.00 0.00 Didn't type the following atom: ATOM 25280 QG1 ILE 32 -4.202 12.223 -3.069 1.00 0.00 Didn't type the following atom: ATOM 25320 QG2 ILE 34 -4.631 3.744 0.590 1.00 0.00 Didn't type the following atom: ATOM 25321 QD1 ILE 34 -3.875 2.133 -2.652 1.00 0.00 Didn't type the following atom: ATOM 25332 QB ALA 35 -5.751 8.887 1.464 1.00 0.00 Didn't type the following atom: ATOM 25381 QB LEU 38 -7.576 2.117 2.917 1.00 0.00 Didn't type the following atom: ATOM 25382 QD1 LEU 38 -8.009 0.776 -0.049 1.00 0.00 Didn't type the following atom: ATOM 25383 QD2 LEU 38 -6.805 -0.445 2.478 1.00 0.00 Didn't type the following atom: ATOM 25384 QQD LEU 38 -7.406 0.165 1.215 1.00 0.00 Didn't type the following atom: ATOM 25416 QB LEU 40 -5.233 4.351 3.823 1.00 0.00 Didn't type the following atom: ATOM 25417 QD1 LEU 40 -6.041 2.783 6.897 1.00 0.00 Didn't type the following atom: ATOM 25418 QD2 LEU 40 -5.044 1.485 4.231 1.00 0.00 Didn't type the following atom: ATOM 25419 QQD LEU 40 -5.542 2.133 5.564 1.00 0.00 Didn't type the following atom: ATOM 25477 QG ARG 43 0.662 8.329 7.242 1.00 0.00 Didn't type the following atom: ATOM 25499 QG GLN 44 -1.340 2.849 6.284 1.00 0.00 Didn't type the following atom: ATOM 25500 QE2 GLN 44 -3.443 1.497 7.884 1.00 0.00 Didn't type the following atom: ATOM 25520 QG1 ILE 45 -2.078 3.627 0.993 1.00 0.00 Didn't type the following atom: ATOM 25521 QG2 ILE 45 0.401 3.809 -0.081 1.00 0.00 Didn't type the following atom: ATOM 25522 QD1 ILE 45 -2.626 3.230 3.164 1.00 0.00 Didn't type the following atom: ATOM 25545 QB LYS 46 4.601 6.172 2.941 1.00 0.00 Didn't type the following atom: ATOM 25596 QB TRP 48 1.142 -0.290 4.678 1.00 0.00 Didn't type the following atom: ATOM 25618 QR PHE 49 1.797 0.146 -1.870 1.00 0.00 Didn't type the following atom: ATOM 25636 QB GLN 50 7.782 1.156 4.346 1.00 0.00 Didn't type the following atom: ATOM 25679 QB ARG 52 4.366 -4.051 1.891 1.00 0.00 Didn't type the following atom: ATOM 25680 QG ARG 52 3.989 -5.243 0.025 1.00 0.00 Didn't type the following atom: ATOM 25681 QD ARG 52 2.207 -6.119 1.153 1.00 0.00 Didn't type the following atom: ATOM 25709 QG ARG 53 8.195 -3.195 -3.233 1.00 0.00 Didn't type the following atom: ATOM 25712 QH2 ARG 53 3.401 -2.062 -4.559 1.00 0.00 Didn't type the following atom: ATOM 25784 QB TRP 56 10.833 -6.155 -3.449 1.00 0.00 Didn't type the following atom: ATOM 25809 QD LYS 57 14.240 -3.060 -0.398 1.00 0.00 Didn't type the following atom: ATOM 25810 QE LYS 57 12.810 -2.314 1.269 1.00 0.00 Didn't type the following atom: ATOM 25836 QD LYS 58 14.717 -5.153 3.004 1.00 0.00 Didn't type the following atom: ATOM 25894 QB LYS 61 14.968 -4.656 -6.993 0.00 0.00 Didn't type the following atom: ATOM 25913 QG2 THR 62 15.722 -1.001 -6.436 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m19.pdb ############========== now at pdbs/nmr/1hom-m19.pdb 674 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 26132 QB ARG 5 -1.749 -3.879 17.801 0.00 0.00 Didn't type the following atom: ATOM 26194 QR TYR 8 -1.741 -1.465 9.594 1.00 0.00 Didn't type the following atom: ATOM 26279 QB GLN 12 -7.016 -2.693 6.340 1.00 0.00 Didn't type the following atom: ATOM 26280 QG GLN 12 -5.479 -1.150 5.152 1.00 0.00 Didn't type the following atom: ATOM 26336 QG GLU 15 -7.021 -1.944 -0.355 1.00 0.00 Didn't type the following atom: ATOM 26356 QB LEU 16 -1.939 -3.166 1.202 1.00 0.00 Didn't type the following atom: ATOM 26357 QD1 LEU 16 -3.929 -0.386 0.960 1.00 0.00 Didn't type the following atom: ATOM 26358 QD2 LEU 16 -2.142 -1.452 3.324 1.00 0.00 Didn't type the following atom: ATOM 26359 QQD LEU 16 -3.036 -0.919 2.142 1.00 0.00 Didn't type the following atom: ATOM 26376 QG GLU 17 -0.639 -7.215 0.819 1.00 0.00 Didn't type the following atom: ATOM 26400 QG LYS 18 -6.066 -5.681 -4.397 1.00 0.00 Didn't type the following atom: ATOM 26403 QZ LYS 18 -4.788 -4.374 -8.003 1.00 0.00 Didn't type the following atom: ATOM 26419 QB GLU 19 -2.354 -1.422 -4.627 1.00 0.00 Didn't type the following atom: ATOM 26441 QB PHE 20 1.297 -4.733 -2.848 1.00 0.00 Didn't type the following atom: ATOM 26442 QR PHE 20 4.596 -4.623 -3.269 1.00 0.00 Didn't type the following atom: ATOM 26481 QB PHE 22 -1.725 -3.077 -9.605 1.00 0.00 Didn't type the following atom: ATOM 26524 QG ARG 24 7.614 -2.184 -5.732 1.00 0.00 Didn't type the following atom: ATOM 26525 QD ARG 24 9.239 -3.307 -6.976 1.00 0.00 Didn't type the following atom: ATOM 26570 QB LEU 26 0.441 4.205 -4.179 1.00 0.00 Didn't type the following atom: ATOM 26571 QD1 LEU 26 -0.944 2.121 -2.981 1.00 0.00 Didn't type the following atom: ATOM 26572 QD2 LEU 26 -1.513 2.334 -5.950 1.00 0.00 Didn't type the following atom: ATOM 26573 QQD LEU 26 -1.229 2.227 -4.465 1.00 0.00 Didn't type the following atom: ATOM 26615 QD ARG 28 -2.958 13.316 -5.626 1.00 0.00 Didn't type the following atom: ATOM 26643 QG ARG 29 -6.683 9.586 -8.129 1.00 0.00 Didn't type the following atom: ATOM 26671 QB ARG 30 -2.933 4.625 -6.874 1.00 0.00 Didn't type the following atom: ATOM 26675 QH2 ARG 30 -4.132 -0.183 -9.675 1.00 0.00 Didn't type the following atom: ATOM 26700 QB ARG 31 -1.677 8.192 -2.286 1.00 0.00 Didn't type the following atom: ATOM 26701 QG ARG 31 -0.679 5.992 -2.732 1.00 0.00 Didn't type the following atom: ATOM 26702 QD ARG 31 0.933 7.177 -1.462 1.00 0.00 Didn't type the following atom: ATOM 26763 QG1 ILE 34 -6.205 1.293 -1.761 1.00 0.00 Didn't type the following atom: ATOM 26764 QG2 ILE 34 -4.152 3.790 -1.035 1.00 0.00 Didn't type the following atom: ATOM 26765 QD1 ILE 34 -4.111 0.780 -2.579 1.00 0.00 Didn't type the following atom: ATOM 26776 QB ALA 35 -5.685 7.858 1.239 1.00 0.00 Didn't type the following atom: ATOM 26825 QB LEU 38 -7.623 1.659 3.937 1.00 0.00 Didn't type the following atom: ATOM 26826 QD1 LEU 38 -9.253 -0.875 2.305 1.00 0.00 Didn't type the following atom: ATOM 26827 QD2 LEU 38 -6.926 0.807 0.962 1.00 0.00 Didn't type the following atom: ATOM 26828 QQD LEU 38 -8.090 -0.034 1.634 1.00 0.00 Didn't type the following atom: ATOM 26860 QB LEU 40 -4.750 4.488 4.002 1.00 0.00 Didn't type the following atom: ATOM 26861 QD1 LEU 40 -6.424 2.503 6.220 1.00 0.00 Didn't type the following atom: ATOM 26862 QD2 LEU 40 -4.344 1.713 3.934 1.00 0.00 Didn't type the following atom: ATOM 26863 QQD LEU 40 -5.383 2.108 5.076 1.00 0.00 Didn't type the following atom: ATOM 26943 QG GLN 44 -1.441 3.448 5.946 1.00 0.00 Didn't type the following atom: ATOM 26944 QE2 GLN 44 -2.833 2.283 8.362 1.00 0.00 Didn't type the following atom: ATOM 26964 QG1 ILE 45 -1.960 2.952 1.042 1.00 0.00 Didn't type the following atom: ATOM 26965 QG2 ILE 45 0.416 3.310 -0.543 1.00 0.00 Didn't type the following atom: ATOM 26966 QD1 ILE 45 -2.926 4.872 1.832 1.00 0.00 Didn't type the following atom: ATOM 26993 QZ LYS 46 8.157 4.424 3.331 1.00 0.00 Didn't type the following atom: ATOM 27015 QD1 ILE 47 5.987 5.992 6.293 1.00 0.00 Didn't type the following atom: ATOM 27040 QB TRP 48 1.410 -0.138 4.649 1.00 0.00 Didn't type the following atom: ATOM 27062 QR PHE 49 2.211 0.135 -1.973 1.00 0.00 Didn't type the following atom: ATOM 27080 QB GLN 50 8.077 1.463 4.174 1.00 0.00 Didn't type the following atom: ATOM 27123 QB ARG 52 4.862 -3.729 1.385 1.00 0.00 Didn't type the following atom: ATOM 27124 QG ARG 52 4.288 -4.555 -0.556 1.00 0.00 Didn't type the following atom: ATOM 27153 QG ARG 53 8.163 -2.289 -2.597 1.00 0.00 Didn't type the following atom: ATOM 27154 QD ARG 53 8.846 -0.365 -3.648 1.00 0.00 Didn't type the following atom: ATOM 27156 QH2 ARG 53 8.564 2.062 0.196 1.00 0.00 Didn't type the following atom: ATOM 27252 QG LYS 57 14.338 -2.633 -4.883 1.00 0.00 Didn't type the following atom: ATOM 27253 QD LYS 57 12.111 -2.078 -4.246 1.00 0.00 Didn't type the following atom: ATOM 27299 QG GLU 59 13.993 -10.822 -1.212 1.00 0.00 Didn't type the following atom: ATOM 27338 QB LYS 61 14.598 -5.684 -7.369 0.00 0.00 Didn't type the following atom: ATOM 27339 QG LYS 61 13.958 -7.851 -8.013 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m2.pdb ############========== now at pdbs/nmr/1hom-m2.pdb 675 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 Didn't type the following atom: ATOM 1608 QE2 GLN 6 3.131 -1.002 9.749 0.00 0.00 Didn't type the following atom: ATOM 1645 QB TYR 8 -3.135 -3.841 8.639 1.00 0.00 Didn't type the following atom: ATOM 1646 QR TYR 8 -1.295 -1.145 9.311 1.00 0.00 Didn't type the following atom: ATOM 1731 QB GLN 12 -6.571 -2.892 6.841 1.00 0.00 Didn't type the following atom: ATOM 1732 QG GLN 12 -5.060 -1.470 5.474 1.00 0.00 Didn't type the following atom: ATOM 1787 QB GLU 15 -7.263 -2.324 -0.277 1.00 0.00 Didn't type the following atom: ATOM 1788 QG GLU 15 -9.239 -3.330 0.398 1.00 0.00 Didn't type the following atom: ATOM 1808 QB LEU 16 -1.885 -3.020 1.107 1.00 0.00 Didn't type the following atom: ATOM 1809 QD1 LEU 16 -3.869 -0.215 0.798 1.00 0.00 Didn't type the following atom: ATOM 1810 QD2 LEU 16 -2.518 -1.353 3.394 1.00 0.00 Didn't type the following atom: ATOM 1811 QQD LEU 16 -3.193 -0.784 2.096 1.00 0.00 Didn't type the following atom: ATOM 1852 QG LYS 18 -6.877 -5.342 -4.124 1.00 0.00 Didn't type the following atom: ATOM 1855 QZ LYS 18 -5.872 -3.746 -8.177 1.00 0.00 Didn't type the following atom: ATOM 1871 QB GLU 19 -2.444 -1.620 -4.480 1.00 0.00 Didn't type the following atom: ATOM 1893 QB PHE 20 1.099 -5.629 -3.194 1.00 0.00 Didn't type the following atom: ATOM 1894 QR PHE 20 4.241 -6.228 -3.791 1.00 0.00 Didn't type the following atom: ATOM 1933 QB PHE 22 -2.233 -3.082 -9.408 1.00 0.00 Didn't type the following atom: ATOM 1976 QG ARG 24 7.761 -2.740 -6.368 1.00 0.00 Didn't type the following atom: ATOM 1977 QD ARG 24 8.280 -4.935 -6.120 1.00 0.00 Didn't type the following atom: ATOM 2022 QB LEU 26 1.329 4.623 -4.586 1.00 0.00 Didn't type the following atom: ATOM 2023 QD1 LEU 26 -0.407 3.066 -3.117 1.00 0.00 Didn't type the following atom: ATOM 2024 QD2 LEU 26 -0.880 2.561 -6.113 1.00 0.00 Didn't type the following atom: ATOM 2025 QQD LEU 26 -0.643 2.813 -4.615 1.00 0.00 Didn't type the following atom: ATOM 2066 QG ARG 28 -1.095 12.739 -4.246 1.00 0.00 Didn't type the following atom: ATOM 2125 QD ARG 30 -4.070 3.907 -6.008 1.00 0.00 Didn't type the following atom: ATOM 2152 QB ARG 31 -1.247 8.326 -1.873 1.00 0.00 Didn't type the following atom: ATOM 2153 QG ARG 31 -0.013 6.345 -2.609 1.00 0.00 Didn't type the following atom: ATOM 2156 QH2 ARG 31 3.905 4.592 -2.063 1.00 0.00 Didn't type the following atom: ATOM 2195 QG GLU 33 -6.550 5.905 -5.883 1.00 0.00 Didn't type the following atom: ATOM 2216 QG2 ILE 34 -3.877 4.027 -1.616 1.00 0.00 Didn't type the following atom: ATOM 2217 QD1 ILE 34 -3.969 1.002 -2.686 1.00 0.00 Didn't type the following atom: ATOM 2228 QB ALA 35 -5.546 7.892 1.152 1.00 0.00 Didn't type the following atom: ATOM 2277 QB LEU 38 -9.516 -0.069 2.434 1.00 0.00 Didn't type the following atom: ATOM 2278 QD1 LEU 38 -6.906 -0.580 3.226 1.00 0.00 Didn't type the following atom: ATOM 2279 QD2 LEU 38 -7.008 0.672 0.515 1.00 0.00 Didn't type the following atom: ATOM 2280 QQD LEU 38 -6.957 0.046 1.870 1.00 0.00 Didn't type the following atom: ATOM 2312 QB LEU 40 -5.109 4.052 3.920 1.00 0.00 Didn't type the following atom: ATOM 2313 QD1 LEU 40 -6.636 1.910 6.012 1.00 0.00 Didn't type the following atom: ATOM 2314 QD2 LEU 40 -4.058 1.507 4.318 1.00 0.00 Didn't type the following atom: ATOM 2315 QQD LEU 40 -5.346 1.709 5.165 1.00 0.00 Didn't type the following atom: ATOM 2416 QG1 ILE 45 -2.279 3.322 2.650 1.00 0.00 Didn't type the following atom: ATOM 2417 QG2 ILE 45 -0.368 3.561 0.051 1.00 0.00 Didn't type the following atom: ATOM 2418 QD1 ILE 45 -3.510 4.853 1.482 1.00 0.00 Didn't type the following atom: ATOM 2442 QG LYS 46 5.938 5.936 1.104 1.00 0.00 Didn't type the following atom: ATOM 2466 QG2 ILE 47 5.285 1.889 7.835 1.00 0.00 Didn't type the following atom: ATOM 2467 QD1 ILE 47 7.149 4.777 7.288 1.00 0.00 Didn't type the following atom: ATOM 2492 QB TRP 48 1.275 0.094 4.370 1.00 0.00 Didn't type the following atom: ATOM 2513 QB PHE 49 4.273 1.852 -0.492 1.00 0.00 Didn't type the following atom: ATOM 2514 QR PHE 49 1.716 0.485 -2.179 1.00 0.00 Didn't type the following atom: ATOM 2532 QB GLN 50 8.057 2.064 3.212 1.00 0.00 Didn't type the following atom: ATOM 2550 QD2 ASN 51 4.737 -2.120 6.835 1.00 0.00 Didn't type the following atom: ATOM 2575 QB ARG 52 4.474 -3.406 1.404 1.00 0.00 Didn't type the following atom: ATOM 2577 QD ARG 52 4.576 -4.767 -1.579 1.00 0.00 Didn't type the following atom: ATOM 2578 QH1 ARG 52 4.654 -2.168 -3.562 1.00 0.00 Didn't type the following atom: ATOM 2579 QH2 ARG 52 1.489 -2.448 -3.114 1.00 0.00 Didn't type the following atom: ATOM 2605 QG ARG 53 7.575 -2.766 -2.544 1.00 0.00 Didn't type the following atom: ATOM 2606 QD ARG 53 8.293 -1.247 -4.061 1.00 0.00 Didn't type the following atom: ATOM 2680 QB TRP 56 10.413 -6.595 -3.288 1.00 0.00 Didn't type the following atom: ATOM 2705 QD LYS 57 12.704 -3.108 -5.480 1.00 0.00 Didn't type the following atom: ATOM 2766 QB ASN 60 13.482 -9.142 -5.154 0.00 0.00 Didn't type the following atom: ATOM 2792 QD LYS 61 15.434 -5.819 -6.032 0.00 0.00 Didn't type the following atom: ATOM 2833 QG LYS 63 25.833 -9.658 -2.793 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m3.pdb ############========== now at pdbs/nmr/1hom-m3.pdb 676 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 2992 QG ARG 3 -0.888 1.500 24.407 0.00 0.00 Didn't type the following atom: ATOM 3089 QB TYR 8 -4.385 -3.206 8.532 1.00 0.00 Didn't type the following atom: ATOM 3090 QR TYR 8 -1.788 -1.384 9.585 1.00 0.00 Didn't type the following atom: ATOM 3175 QB GLN 12 -6.490 -3.319 6.651 1.00 0.00 Didn't type the following atom: ATOM 3176 QG GLN 12 -6.682 -0.993 6.156 1.00 0.00 Didn't type the following atom: ATOM 3212 QB LEU 14 -7.774 -8.166 2.327 1.00 0.00 Didn't type the following atom: ATOM 3215 QQD LEU 14 -8.604 -9.831 0.504 1.00 0.00 Didn't type the following atom: ATOM 3231 QB GLU 15 -7.510 -2.729 -0.231 1.00 0.00 Didn't type the following atom: ATOM 3232 QG GLU 15 -9.578 -3.753 -0.022 1.00 0.00 Didn't type the following atom: ATOM 3252 QB LEU 16 -1.933 -3.433 1.332 1.00 0.00 Didn't type the following atom: ATOM 3253 QD1 LEU 16 -3.982 -0.633 0.999 1.00 0.00 Didn't type the following atom: ATOM 3254 QD2 LEU 16 -2.524 -1.767 3.572 1.00 0.00 Didn't type the following atom: ATOM 3255 QQD LEU 16 -3.253 -1.200 2.285 1.00 0.00 Didn't type the following atom: ATOM 3272 QG GLU 17 -1.082 -7.530 1.136 1.00 0.00 Didn't type the following atom: ATOM 3316 QG GLU 19 -2.719 -2.224 -3.237 1.00 0.00 Didn't type the following atom: ATOM 3337 QB PHE 20 0.807 -5.153 -2.837 1.00 0.00 Didn't type the following atom: ATOM 3338 QR PHE 20 4.108 -4.919 -3.034 1.00 0.00 Didn't type the following atom: ATOM 3393 QB ASN 23 -0.531 -0.535 -8.334 1.00 0.00 Didn't type the following atom: ATOM 3420 QG ARG 24 4.689 -5.089 -6.103 1.00 0.00 Didn't type the following atom: ATOM 3466 QB LEU 26 2.192 3.984 -4.471 1.00 0.00 Didn't type the following atom: ATOM 3467 QD1 LEU 26 0.377 2.599 -2.876 1.00 0.00 Didn't type the following atom: ATOM 3468 QD2 LEU 26 -0.458 2.278 -5.799 1.00 0.00 Didn't type the following atom: ATOM 3469 QQD LEU 26 -0.041 2.439 -4.337 1.00 0.00 Didn't type the following atom: ATOM 3569 QD ARG 30 -2.948 3.225 -5.904 1.00 0.00 Didn't type the following atom: ATOM 3596 QB ARG 31 -0.633 8.194 -1.802 1.00 0.00 Didn't type the following atom: ATOM 3597 QG ARG 31 0.597 6.278 -2.738 1.00 0.00 Didn't type the following atom: ATOM 3600 QH2 ARG 31 3.002 3.329 -0.622 1.00 0.00 Didn't type the following atom: ATOM 3622 QD1 ILE 32 -2.050 11.996 -2.084 1.00 0.00 Didn't type the following atom: ATOM 3639 QG GLU 33 -5.799 6.565 -5.876 1.00 0.00 Didn't type the following atom: ATOM 3659 QG1 ILE 34 -4.195 2.903 -3.594 1.00 0.00 Didn't type the following atom: ATOM 3660 QG2 ILE 34 -3.645 3.777 -0.442 1.00 0.00 Didn't type the following atom: ATOM 3661 QD1 ILE 34 -4.785 1.315 -2.049 1.00 0.00 Didn't type the following atom: ATOM 3672 QB ALA 35 -5.369 8.167 1.587 1.00 0.00 Didn't type the following atom: ATOM 3721 QB LEU 38 -9.391 -0.121 1.633 1.00 0.00 Didn't type the following atom: ATOM 3722 QD1 LEU 38 -6.706 0.085 3.028 1.00 0.00 Didn't type the following atom: ATOM 3723 QD2 LEU 38 -6.871 0.214 -0.004 1.00 0.00 Didn't type the following atom: ATOM 3724 QQD LEU 38 -6.789 0.149 1.512 1.00 0.00 Didn't type the following atom: ATOM 3756 QB LEU 40 -5.288 3.104 4.292 1.00 0.00 Didn't type the following atom: ATOM 3757 QD1 LEU 40 -6.901 1.604 6.969 1.00 0.00 Didn't type the following atom: ATOM 3758 QD2 LEU 40 -4.486 0.495 5.207 1.00 0.00 Didn't type the following atom: ATOM 3759 QQD LEU 40 -5.693 1.050 6.088 1.00 0.00 Didn't type the following atom: ATOM 3791 QG GLU 42 -1.153 9.455 0.517 1.00 0.00 Didn't type the following atom: ATOM 3840 QE2 GLN 44 -1.806 0.972 7.789 1.00 0.00 Didn't type the following atom: ATOM 3860 QG1 ILE 45 -2.591 4.411 2.537 1.00 0.00 Didn't type the following atom: ATOM 3861 QG2 ILE 45 -0.445 3.650 0.060 1.00 0.00 Didn't type the following atom: ATOM 3862 QD1 ILE 45 -2.913 2.178 2.145 1.00 0.00 Didn't type the following atom: ATOM 3885 QB LYS 46 4.126 6.723 3.475 1.00 0.00 Didn't type the following atom: ATOM 3936 QB TRP 48 1.195 -0.173 4.512 1.00 0.00 Didn't type the following atom: ATOM 3958 QR PHE 49 1.732 -0.075 -1.859 1.00 0.00 Didn't type the following atom: ATOM 3976 QB GLN 50 7.648 2.297 3.497 1.00 0.00 Didn't type the following atom: ATOM 4019 QB ARG 52 4.469 -3.776 1.399 1.00 0.00 Didn't type the following atom: ATOM 4020 QG ARG 52 3.935 -5.066 -0.265 1.00 0.00 Didn't type the following atom: ATOM 4048 QB ARG 53 8.468 -2.865 -2.629 1.00 0.00 Didn't type the following atom: ATOM 4050 QD ARG 53 10.712 -1.020 -1.970 1.00 0.00 Didn't type the following atom: ATOM 4070 QB MET 54 11.874 -3.438 2.918 1.00 0.00 Didn't type the following atom: ATOM 4124 QB TRP 56 10.711 -6.363 -3.515 1.00 0.00 Didn't type the following atom: ATOM 4148 QG LYS 57 11.429 -1.712 -4.126 1.00 0.00 Didn't type the following atom: ATOM 4149 QD LYS 57 12.385 -2.567 -6.169 1.00 0.00 Didn't type the following atom: ATOM 4176 QD LYS 58 14.908 -3.262 1.418 1.00 0.00 Didn't type the following atom: ATOM 4194 QB GLU 59 15.705 -8.847 -2.162 1.00 0.00 Didn't type the following atom: ATOM 4210 QB ASN 60 14.132 -7.838 -6.581 0.00 0.00 Didn't type the following atom: ATOM 4253 QG2 THR 62 15.097 -4.619 -7.519 0.00 0.00 Didn't type the following atom: ATOM 4305 QG GLU 65 20.254 2.077 -14.131 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m4.pdb ############========== now at pdbs/nmr/1hom-m4.pdb 677 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 4511 QG2 THR 7 -5.075 -2.362 14.570 1.00 0.00 Didn't type the following atom: ATOM 4533 QB TYR 8 -4.099 -3.415 8.195 1.00 0.00 Didn't type the following atom: ATOM 4534 QR TYR 8 -1.315 -1.760 9.007 1.00 0.00 Didn't type the following atom: ATOM 4619 QB GLN 12 -6.570 -3.141 6.265 1.00 0.00 Didn't type the following atom: ATOM 4620 QG GLN 12 -5.500 -1.226 5.742 1.00 0.00 Didn't type the following atom: ATOM 4636 QG2 THR 13 -2.250 -8.027 4.553 1.00 0.00 Didn't type the following atom: ATOM 4675 QB GLU 15 -7.307 -2.845 -0.704 1.00 0.00 Didn't type the following atom: ATOM 4696 QB LEU 16 -1.528 -3.414 1.601 1.00 0.00 Didn't type the following atom: ATOM 4697 QD1 LEU 16 -3.229 -0.471 0.942 1.00 0.00 Didn't type the following atom: ATOM 4698 QD2 LEU 16 -2.343 -1.585 3.726 1.00 0.00 Didn't type the following atom: ATOM 4699 QQD LEU 16 -2.786 -1.027 2.334 1.00 0.00 Didn't type the following atom: ATOM 4716 QG GLU 17 -0.165 -7.682 1.613 1.00 0.00 Didn't type the following atom: ATOM 4740 QG LYS 18 -5.804 -6.583 -3.417 1.00 0.00 Didn't type the following atom: ATOM 4759 QB GLU 19 -3.259 -2.622 -3.977 1.00 0.00 Didn't type the following atom: ATOM 4760 QG GLU 19 -2.307 -1.026 -5.360 1.00 0.00 Didn't type the following atom: ATOM 4781 QB PHE 20 1.599 -5.003 -2.872 1.00 0.00 Didn't type the following atom: ATOM 4782 QR PHE 20 4.820 -4.497 -3.195 1.00 0.00 Didn't type the following atom: ATOM 4821 QB PHE 22 -2.202 -3.806 -9.058 1.00 0.00 Didn't type the following atom: ATOM 4822 QR PHE 22 -4.240 -6.120 -10.285 1.00 0.00 Didn't type the following atom: ATOM 4838 QD2 ASN 23 0.076 -0.070 -6.610 1.00 0.00 Didn't type the following atom: ATOM 4864 QG ARG 24 6.784 -2.934 -6.056 1.00 0.00 Didn't type the following atom: ATOM 4865 QD ARG 24 8.961 -3.044 -6.703 1.00 0.00 Didn't type the following atom: ATOM 4911 QD1 LEU 26 0.503 3.603 -1.910 1.00 0.00 Didn't type the following atom: ATOM 4912 QD2 LEU 26 -0.169 2.526 -4.662 1.00 0.00 Didn't type the following atom: ATOM 4913 QQD LEU 26 0.167 3.064 -3.287 1.00 0.00 Didn't type the following atom: ATOM 5012 QG ARG 30 -1.659 4.998 -6.583 1.00 0.00 Didn't type the following atom: ATOM 5014 QH1 ARG 30 -2.738 1.540 -6.112 1.00 0.00 Didn't type the following atom: ATOM 5041 QG ARG 31 -0.717 8.520 -1.326 1.00 0.00 Didn't type the following atom: ATOM 5042 QD ARG 31 -0.381 6.363 -0.456 1.00 0.00 Didn't type the following atom: ATOM 5044 QH2 ARG 31 -4.379 6.097 1.742 1.00 0.00 Didn't type the following atom: ATOM 5083 QG GLU 33 -7.037 7.841 -7.237 1.00 0.00 Didn't type the following atom: ATOM 5104 QG2 ILE 34 -4.542 3.215 -0.504 1.00 0.00 Didn't type the following atom: ATOM 5105 QD1 ILE 34 -3.827 2.069 -4.019 1.00 0.00 Didn't type the following atom: ATOM 5116 QB ALA 35 -6.360 8.330 1.206 1.00 0.00 Didn't type the following atom: ATOM 5165 QB LEU 38 -8.129 0.909 2.443 1.00 0.00 Didn't type the following atom: ATOM 5166 QD1 LEU 38 -8.677 -0.065 -0.760 1.00 0.00 Didn't type the following atom: ATOM 5167 QD2 LEU 38 -6.579 -0.959 1.314 1.00 0.00 Didn't type the following atom: ATOM 5168 QQD LEU 38 -7.628 -0.512 0.278 1.00 0.00 Didn't type the following atom: ATOM 5200 QB LEU 40 -5.390 3.337 4.118 1.00 0.00 Didn't type the following atom: ATOM 5201 QD1 LEU 40 -6.589 1.899 7.038 1.00 0.00 Didn't type the following atom: ATOM 5202 QD2 LEU 40 -4.008 1.034 5.086 1.00 0.00 Didn't type the following atom: ATOM 5203 QQD LEU 40 -5.299 1.466 6.062 1.00 0.00 Didn't type the following atom: ATOM 5283 QG GLN 44 -1.545 3.813 6.489 1.00 0.00 Didn't type the following atom: ATOM 5304 QG1 ILE 45 -2.065 2.988 3.455 1.00 0.00 Didn't type the following atom: ATOM 5305 QG2 ILE 45 -0.179 2.929 0.633 1.00 0.00 Didn't type the following atom: ATOM 5306 QD1 ILE 45 -3.248 3.120 1.504 1.00 0.00 Didn't type the following atom: ATOM 5330 QG LYS 46 3.665 6.996 1.095 1.00 0.00 Didn't type the following atom: ATOM 5380 QB TRP 48 1.420 -0.014 4.854 1.00 0.00 Didn't type the following atom: ATOM 5402 QR PHE 49 1.840 -0.079 -1.726 1.00 0.00 Didn't type the following atom: ATOM 5420 QB GLN 50 7.933 2.114 3.388 1.00 0.00 Didn't type the following atom: ATOM 5463 QB ARG 52 4.888 -3.718 0.792 1.00 0.00 Didn't type the following atom: ATOM 5465 QD ARG 52 2.643 -5.565 0.030 1.00 0.00 Didn't type the following atom: ATOM 5466 QH1 ARG 52 1.788 -8.467 -0.601 1.00 0.00 Didn't type the following atom: ATOM 5494 QD ARG 53 9.631 -2.610 -3.653 1.00 0.00 Didn't type the following atom: ATOM 5568 QB TRP 56 10.041 -6.154 -3.638 1.00 0.00 Didn't type the following atom: ATOM 5593 QD LYS 57 12.608 -1.741 -1.220 1.00 0.00 Didn't type the following atom: ATOM 5619 QG LYS 58 15.677 -7.074 0.906 1.00 0.00 Didn't type the following atom: ATOM 5654 QB ASN 60 12.600 -8.768 -6.602 0.00 0.00 Didn't type the following atom: ATOM 5697 QG2 THR 62 17.355 -6.289 -5.689 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m5.pdb ############========== now at pdbs/nmr/1hom-m5.pdb 678 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 5978 QR TYR 8 -1.754 -1.549 9.795 1.00 0.00 Didn't type the following atom: ATOM 6022 QH2 ARG 10 -3.412 -9.099 2.439 1.00 0.00 Didn't type the following atom: ATOM 6063 QB GLN 12 -7.073 -3.078 6.235 1.00 0.00 Didn't type the following atom: ATOM 6064 QG GLN 12 -5.932 -1.276 4.971 1.00 0.00 Didn't type the following atom: ATOM 6119 QB GLU 15 -6.861 -2.873 -0.716 1.00 0.00 Didn't type the following atom: ATOM 6120 QG GLU 15 -8.828 -4.117 -0.322 1.00 0.00 Didn't type the following atom: ATOM 6140 QB LEU 16 -1.392 -3.200 1.062 1.00 0.00 Didn't type the following atom: ATOM 6141 QD1 LEU 16 -3.649 -0.656 0.554 1.00 0.00 Didn't type the following atom: ATOM 6142 QD2 LEU 16 -2.393 -1.597 3.261 1.00 0.00 Didn't type the following atom: ATOM 6143 QQD LEU 16 -3.021 -1.126 1.907 1.00 0.00 Didn't type the following atom: ATOM 6183 QB LYS 18 -5.022 -7.579 -3.311 1.00 0.00 Didn't type the following atom: ATOM 6187 QZ LYS 18 -4.575 -6.074 -7.951 1.00 0.00 Didn't type the following atom: ATOM 6203 QB GLU 19 -2.562 -2.583 -3.981 1.00 0.00 Didn't type the following atom: ATOM 6204 QG GLU 19 -1.715 -1.561 -6.064 1.00 0.00 Didn't type the following atom: ATOM 6225 QB PHE 20 1.858 -5.591 -3.056 1.00 0.00 Didn't type the following atom: ATOM 6226 QR PHE 20 5.052 -6.091 -3.470 1.00 0.00 Didn't type the following atom: ATOM 6266 QR PHE 22 -3.601 -6.760 -10.464 1.00 0.00 Didn't type the following atom: ATOM 6281 QB ASN 23 -0.187 -0.042 -7.963 1.00 0.00 Didn't type the following atom: ATOM 6308 QG ARG 24 6.475 -3.142 -6.340 1.00 0.00 Didn't type the following atom: ATOM 6309 QD ARG 24 8.330 -3.532 -7.648 1.00 0.00 Didn't type the following atom: ATOM 6334 QR TYR 25 8.230 1.188 -8.139 1.00 0.00 Didn't type the following atom: ATOM 6354 QB LEU 26 1.195 4.760 -4.257 1.00 0.00 Didn't type the following atom: ATOM 6355 QD1 LEU 26 -0.411 3.129 -2.730 1.00 0.00 Didn't type the following atom: ATOM 6356 QD2 LEU 26 -1.511 3.519 -5.532 1.00 0.00 Didn't type the following atom: ATOM 6357 QQD LEU 26 -0.961 3.324 -4.131 1.00 0.00 Didn't type the following atom: ATOM 6400 QH1 ARG 28 -1.285 12.231 -1.410 1.00 0.00 Didn't type the following atom: ATOM 6455 QB ARG 30 -2.372 5.546 -6.748 1.00 0.00 Didn't type the following atom: ATOM 6484 QB ARG 31 -1.288 8.714 -1.863 1.00 0.00 Didn't type the following atom: ATOM 6485 QG ARG 31 -0.599 6.396 -2.294 1.00 0.00 Didn't type the following atom: ATOM 6510 QD1 ILE 32 -3.496 12.769 -2.535 1.00 0.00 Didn't type the following atom: ATOM 6527 QG GLU 33 -6.729 6.978 -6.165 1.00 0.00 Didn't type the following atom: ATOM 6548 QG2 ILE 34 -3.933 4.327 -1.445 1.00 0.00 Didn't type the following atom: ATOM 6549 QD1 ILE 34 -4.230 1.353 -3.096 1.00 0.00 Didn't type the following atom: ATOM 6560 QB ALA 35 -5.966 8.257 1.381 1.00 0.00 Didn't type the following atom: ATOM 6609 QB LEU 38 -7.869 1.330 3.372 1.00 0.00 Didn't type the following atom: ATOM 6610 QD1 LEU 38 -9.061 -1.435 1.771 1.00 0.00 Didn't type the following atom: ATOM 6611 QD2 LEU 38 -6.792 0.296 0.492 1.00 0.00 Didn't type the following atom: ATOM 6612 QQD LEU 38 -7.926 -0.570 1.132 1.00 0.00 Didn't type the following atom: ATOM 6644 QB LEU 40 -4.763 4.081 3.963 1.00 0.00 Didn't type the following atom: ATOM 6645 QD1 LEU 40 -6.487 2.158 6.268 1.00 0.00 Didn't type the following atom: ATOM 6646 QD2 LEU 40 -4.266 1.298 4.260 1.00 0.00 Didn't type the following atom: ATOM 6647 QQD LEU 40 -5.377 1.728 5.265 1.00 0.00 Didn't type the following atom: ATOM 6679 QG GLU 42 -2.550 10.111 0.228 1.00 0.00 Didn't type the following atom: ATOM 6748 QG1 ILE 45 -2.544 4.618 1.761 1.00 0.00 Didn't type the following atom: ATOM 6749 QG2 ILE 45 -0.355 3.072 -0.177 1.00 0.00 Didn't type the following atom: ATOM 6750 QD1 ILE 45 -3.023 2.388 1.615 1.00 0.00 Didn't type the following atom: ATOM 6797 QG1 ILE 47 4.450 5.552 7.322 1.00 0.00 Didn't type the following atom: ATOM 6824 QB TRP 48 1.295 0.268 4.390 1.00 0.00 Didn't type the following atom: ATOM 6846 QR PHE 49 1.975 0.687 -2.048 1.00 0.00 Didn't type the following atom: ATOM 6864 QB GLN 50 7.927 2.620 3.551 1.00 0.00 Didn't type the following atom: ATOM 6907 QB ARG 52 4.881 -3.147 1.630 1.00 0.00 Didn't type the following atom: ATOM 6909 QD ARG 52 5.159 -4.522 -1.337 1.00 0.00 Didn't type the following atom: ATOM 6910 QH1 ARG 52 5.088 -1.992 -3.294 1.00 0.00 Didn't type the following atom: ATOM 6911 QH2 ARG 52 1.903 -2.109 -2.858 1.00 0.00 Didn't type the following atom: ATOM 6937 QG ARG 53 7.740 -1.969 -2.469 1.00 0.00 Didn't type the following atom: ATOM 7012 QB TRP 56 10.063 -6.163 -3.163 1.00 0.00 Didn't type the following atom: ATOM 7037 QD LYS 57 13.046 -3.841 -6.011 1.00 0.00 Didn't type the following atom: ATOM 7141 QG2 THR 62 17.886 -8.611 -7.957 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m6.pdb ############========== now at pdbs/nmr/1hom-m6.pdb 679 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 7422 QR TYR 8 -0.702 -2.080 9.540 1.00 0.00 Didn't type the following atom: ATOM 7464 QD ARG 10 -8.871 -9.991 4.989 1.00 0.00 Didn't type the following atom: ATOM 7489 QR TYR 11 -11.761 -5.353 1.711 1.00 0.00 Didn't type the following atom: ATOM 7507 QB GLN 12 -6.827 -2.626 5.979 1.00 0.00 Didn't type the following atom: ATOM 7508 QG GLN 12 -5.553 -0.986 4.674 1.00 0.00 Didn't type the following atom: ATOM 7544 QB LEU 14 -7.248 -7.863 0.244 1.00 0.00 Didn't type the following atom: ATOM 7563 QB GLU 15 -7.379 -3.107 -0.299 1.00 0.00 Didn't type the following atom: ATOM 7584 QB LEU 16 -1.745 -3.265 1.392 1.00 0.00 Didn't type the following atom: ATOM 7585 QD1 LEU 16 -3.177 -0.175 0.756 1.00 0.00 Didn't type the following atom: ATOM 7586 QD2 LEU 16 -2.123 -1.395 3.436 1.00 0.00 Didn't type the following atom: ATOM 7587 QQD LEU 16 -2.649 -0.785 2.096 1.00 0.00 Didn't type the following atom: ATOM 7604 QG GLU 17 -0.495 -7.565 1.027 1.00 0.00 Didn't type the following atom: ATOM 7628 QG LYS 18 -5.437 -5.075 -4.973 1.00 0.00 Didn't type the following atom: ATOM 7647 QB GLU 19 -2.671 -1.353 -4.726 1.00 0.00 Didn't type the following atom: ATOM 7669 QB PHE 20 1.524 -4.425 -3.010 1.00 0.00 Didn't type the following atom: ATOM 7670 QR PHE 20 4.781 -4.434 -3.313 1.00 0.00 Didn't type the following atom: ATOM 7709 QB PHE 22 -2.155 -3.464 -9.480 1.00 0.00 Didn't type the following atom: ATOM 7710 QR PHE 22 -4.061 -5.681 -11.043 1.00 0.00 Didn't type the following atom: ATOM 7725 QB ASN 23 -0.621 -0.089 -8.906 1.00 0.00 Didn't type the following atom: ATOM 7752 QG ARG 24 6.490 -2.914 -7.167 1.00 0.00 Didn't type the following atom: ATOM 7754 QH1 ARG 24 8.802 -5.535 -6.765 1.00 0.00 Didn't type the following atom: ATOM 7799 QD1 LEU 26 0.594 3.151 -2.347 1.00 0.00 Didn't type the following atom: ATOM 7800 QD2 LEU 26 -0.400 2.553 -5.137 1.00 0.00 Didn't type the following atom: ATOM 7801 QQD LEU 26 0.097 2.851 -3.741 1.00 0.00 Didn't type the following atom: ATOM 7899 QB ARG 30 -2.271 5.529 -7.531 1.00 0.00 Didn't type the following atom: ATOM 7900 QG ARG 30 -3.453 3.691 -6.331 1.00 0.00 Didn't type the following atom: ATOM 7901 QD ARG 30 -2.089 2.711 -8.090 1.00 0.00 Didn't type the following atom: ATOM 7928 QB ARG 31 -1.572 8.218 -2.019 1.00 0.00 Didn't type the following atom: ATOM 7929 QG ARG 31 -0.694 6.026 -2.732 1.00 0.00 Didn't type the following atom: ATOM 7931 QH1 ARG 31 1.979 9.070 0.098 1.00 0.00 Didn't type the following atom: ATOM 7932 QH2 ARG 31 1.778 10.653 -2.552 1.00 0.00 Didn't type the following atom: ATOM 7971 QG GLU 33 -6.728 5.780 -6.180 1.00 0.00 Didn't type the following atom: ATOM 7991 QG1 ILE 34 -5.860 1.126 -2.195 1.00 0.00 Didn't type the following atom: ATOM 7992 QG2 ILE 34 -3.963 3.722 -1.628 1.00 0.00 Didn't type the following atom: ATOM 7993 QD1 ILE 34 -3.850 0.713 -3.206 1.00 0.00 Didn't type the following atom: ATOM 8004 QB ALA 35 -5.898 7.629 1.017 1.00 0.00 Didn't type the following atom: ATOM 8053 QB LEU 38 -7.299 0.899 3.301 1.00 0.00 Didn't type the following atom: ATOM 8054 QD1 LEU 38 -9.139 -1.008 1.050 1.00 0.00 Didn't type the following atom: ATOM 8055 QD2 LEU 38 -6.346 0.439 0.385 1.00 0.00 Didn't type the following atom: ATOM 8056 QQD LEU 38 -7.742 -0.284 0.718 1.00 0.00 Didn't type the following atom: ATOM 8088 QB LEU 40 -4.828 3.513 3.930 1.00 0.00 Didn't type the following atom: ATOM 8089 QD1 LEU 40 -5.541 2.016 6.916 1.00 0.00 Didn't type the following atom: ATOM 8090 QD2 LEU 40 -3.370 1.278 4.734 1.00 0.00 Didn't type the following atom: ATOM 8091 QQD LEU 40 -4.455 1.647 5.825 1.00 0.00 Didn't type the following atom: ATOM 8192 QG1 ILE 45 -1.923 3.548 2.577 1.00 0.00 Didn't type the following atom: ATOM 8193 QG2 ILE 45 0.260 3.699 0.061 1.00 0.00 Didn't type the following atom: ATOM 8194 QD1 ILE 45 -3.002 4.577 0.851 1.00 0.00 Didn't type the following atom: ATOM 8268 QB TRP 48 1.165 -0.159 4.694 1.00 0.00 Didn't type the following atom: ATOM 8290 QR PHE 49 1.972 0.021 -2.035 1.00 0.00 Didn't type the following atom: ATOM 8308 QB GLN 50 7.865 2.139 3.422 1.00 0.00 Didn't type the following atom: ATOM 8351 QB ARG 52 4.570 -3.642 0.861 1.00 0.00 Didn't type the following atom: ATOM 8353 QD ARG 52 3.673 -5.131 -1.201 1.00 0.00 Didn't type the following atom: ATOM 8381 QG ARG 53 8.578 -1.654 -2.377 1.00 0.00 Didn't type the following atom: ATOM 8383 QH1 ARG 53 6.844 -0.075 -4.174 1.00 0.00 Didn't type the following atom: ATOM 8456 QB TRP 56 10.699 -6.498 -3.689 1.00 0.00 Didn't type the following atom: ATOM 8481 QD LYS 57 12.359 -2.867 -3.764 1.00 0.00 Didn't type the following atom: ATOM 8527 QG GLU 59 15.668 -12.172 0.321 1.00 0.00 Didn't type the following atom: ATOM 8542 QB ASN 60 14.001 -8.848 -5.853 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m7.pdb ############========== now at pdbs/nmr/1hom-m7.pdb 680 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 8685 QG MET 0 3.434 4.898 22.569 0.00 0.00 Didn't type the following atom: ATOM 8805 QG ARG 5 -3.418 -3.008 18.430 0.00 0.00 Didn't type the following atom: ATOM 8866 QR TYR 8 -1.452 -1.977 9.985 1.00 0.00 Didn't type the following atom: ATOM 8951 QB GLN 12 -6.802 -3.208 6.751 1.00 0.00 Didn't type the following atom: ATOM 8952 QG GLN 12 -5.981 -1.318 5.432 1.00 0.00 Didn't type the following atom: ATOM 8988 QB LEU 14 -7.327 -8.429 2.514 1.00 0.00 Didn't type the following atom: ATOM 9007 QB GLU 15 -7.812 -3.314 0.820 1.00 0.00 Didn't type the following atom: ATOM 9028 QB LEU 16 -1.841 -3.092 1.466 1.00 0.00 Didn't type the following atom: ATOM 9029 QD1 LEU 16 -4.021 -0.370 1.373 1.00 0.00 Didn't type the following atom: ATOM 9030 QD2 LEU 16 -2.553 -1.633 3.857 1.00 0.00 Didn't type the following atom: ATOM 9031 QQD LEU 16 -3.287 -1.001 2.615 1.00 0.00 Didn't type the following atom: ATOM 9048 QG GLU 17 0.442 -7.303 0.188 1.00 0.00 Didn't type the following atom: ATOM 9091 QB GLU 19 -3.351 -1.626 -4.004 1.00 0.00 Didn't type the following atom: ATOM 9113 QB PHE 20 0.835 -4.433 -2.550 1.00 0.00 Didn't type the following atom: ATOM 9114 QR PHE 20 4.128 -4.210 -3.106 1.00 0.00 Didn't type the following atom: ATOM 9153 QB PHE 22 -2.225 -3.628 -9.113 1.00 0.00 Didn't type the following atom: ATOM 9154 QR PHE 22 -4.032 -5.889 -10.758 1.00 0.00 Didn't type the following atom: ATOM 9169 QB ASN 23 -0.017 -0.448 -8.717 1.00 0.00 Didn't type the following atom: ATOM 9196 QG ARG 24 6.791 -3.348 -6.007 1.00 0.00 Didn't type the following atom: ATOM 9197 QD ARG 24 8.949 -3.072 -6.629 1.00 0.00 Didn't type the following atom: ATOM 9243 QD1 LEU 26 1.926 3.818 -1.956 1.00 0.00 Didn't type the following atom: ATOM 9244 QD2 LEU 26 0.341 3.099 -4.487 1.00 0.00 Didn't type the following atom: ATOM 9245 QQD LEU 26 1.134 3.459 -3.221 1.00 0.00 Didn't type the following atom: ATOM 9343 QB ARG 30 -0.711 5.570 -7.131 1.00 0.00 Didn't type the following atom: ATOM 9344 QG ARG 30 -2.484 3.835 -7.136 1.00 0.00 Didn't type the following atom: ATOM 9372 QB ARG 31 -0.918 8.603 -1.902 1.00 0.00 Didn't type the following atom: ATOM 9373 QG ARG 31 0.457 6.567 -2.178 1.00 0.00 Didn't type the following atom: ATOM 9375 QH1 ARG 31 0.437 10.525 -0.619 1.00 0.00 Didn't type the following atom: ATOM 9397 QG2 ILE 32 -7.409 10.393 -4.235 1.00 0.00 Didn't type the following atom: ATOM 9398 QD1 ILE 32 -3.525 11.843 -2.302 1.00 0.00 Didn't type the following atom: ATOM 9435 QG1 ILE 34 -4.885 1.144 -1.748 1.00 0.00 Didn't type the following atom: ATOM 9436 QG2 ILE 34 -3.127 3.941 -1.657 1.00 0.00 Didn't type the following atom: ATOM 9437 QD1 ILE 34 -2.716 0.680 -2.389 1.00 0.00 Didn't type the following atom: ATOM 9448 QB ALA 35 -5.398 7.340 1.006 1.00 0.00 Didn't type the following atom: ATOM 9498 QD1 LEU 38 -6.652 0.154 3.389 1.00 0.00 Didn't type the following atom: ATOM 9499 QD2 LEU 38 -7.023 0.300 0.409 1.00 0.00 Didn't type the following atom: ATOM 9500 QQD LEU 38 -6.838 0.227 1.899 1.00 0.00 Didn't type the following atom: ATOM 9532 QB LEU 40 -5.120 3.514 4.181 1.00 0.00 Didn't type the following atom: ATOM 9533 QD1 LEU 40 -6.404 1.872 6.994 1.00 0.00 Didn't type the following atom: ATOM 9534 QD2 LEU 40 -4.009 1.056 5.069 1.00 0.00 Didn't type the following atom: ATOM 9535 QQD LEU 40 -5.207 1.464 6.032 1.00 0.00 Didn't type the following atom: ATOM 9567 QG GLU 42 -1.697 10.887 0.705 1.00 0.00 Didn't type the following atom: ATOM 9615 QG GLN 44 -1.920 4.026 6.375 1.00 0.00 Didn't type the following atom: ATOM 9636 QG1 ILE 45 -2.615 4.932 2.069 1.00 0.00 Didn't type the following atom: ATOM 9637 QG2 ILE 45 -0.235 3.971 0.000 1.00 0.00 Didn't type the following atom: ATOM 9638 QD1 ILE 45 -2.891 2.650 1.908 1.00 0.00 Didn't type the following atom: ATOM 9661 QB LYS 46 4.046 6.942 2.612 1.00 0.00 Didn't type the following atom: ATOM 9712 QB TRP 48 1.274 0.154 4.841 1.00 0.00 Didn't type the following atom: ATOM 9734 QR PHE 49 1.608 0.332 -1.704 1.00 0.00 Didn't type the following atom: ATOM 9752 QB GLN 50 7.831 2.102 3.863 1.00 0.00 Didn't type the following atom: ATOM 9795 QB ARG 52 4.489 -3.452 1.172 1.00 0.00 Didn't type the following atom: ATOM 9796 QG ARG 52 3.980 -4.642 -0.586 1.00 0.00 Didn't type the following atom: ATOM 9825 QG ARG 53 9.760 -1.370 -3.259 1.00 0.00 Didn't type the following atom: ATOM 9827 QH1 ARG 53 9.171 2.076 -4.850 1.00 0.00 Didn't type the following atom: ATOM 9847 QG MET 54 11.795 -6.016 2.977 1.00 0.00 Didn't type the following atom: ATOM 9900 QB TRP 56 10.206 -5.455 -4.033 1.00 0.00 Didn't type the following atom: ATOM 9924 QG LYS 57 13.032 -3.264 -6.059 1.00 0.00 Didn't type the following atom: ATOM 9925 QD LYS 57 12.677 -1.107 -5.499 1.00 0.00 Didn't type the following atom: ATOM 9951 QG LYS 58 14.921 -5.825 0.262 1.00 0.00 Didn't type the following atom: ATOM 9986 QB ASN 60 13.040 -8.762 -6.242 0.00 0.00 Didn't type the following atom: ATOM 10029 QG2 THR 62 18.253 -7.535 -4.612 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m8.pdb ############========== now at pdbs/nmr/1hom-m8.pdb 681 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 10159 QH2 ARG 1 -1.048 9.143 8.142 0.00 0.00 Didn't type the following atom: ATOM 10182 QB LYS 2 -0.285 4.822 10.184 0.00 0.00 Didn't type the following atom: ATOM 10184 QD LYS 2 1.722 5.913 9.161 0.00 0.00 Didn't type the following atom: ATOM 10309 QB TYR 8 -3.941 -3.563 8.713 1.00 0.00 Didn't type the following atom: ATOM 10310 QR TYR 8 -1.769 -1.157 9.318 1.00 0.00 Didn't type the following atom: ATOM 10395 QB GLN 12 -7.252 -3.251 6.342 1.00 0.00 Didn't type the following atom: ATOM 10396 QG GLN 12 -6.885 -1.154 5.127 1.00 0.00 Didn't type the following atom: ATOM 10432 QB LEU 14 -6.658 -8.642 2.297 1.00 0.00 Didn't type the following atom: ATOM 10451 QB GLU 15 -7.580 -3.420 -0.563 1.00 0.00 Didn't type the following atom: ATOM 10452 QG GLU 15 -9.367 -4.873 -0.693 1.00 0.00 Didn't type the following atom: ATOM 10472 QB LEU 16 -2.203 -3.284 1.715 1.00 0.00 Didn't type the following atom: ATOM 10473 QD1 LEU 16 -3.145 -0.142 0.723 1.00 0.00 Didn't type the following atom: ATOM 10474 QD2 LEU 16 -1.699 -1.058 3.275 1.00 0.00 Didn't type the following atom: ATOM 10475 QQD LEU 16 -2.422 -0.600 1.999 1.00 0.00 Didn't type the following atom: ATOM 10492 QG GLU 17 -0.161 -7.152 1.111 1.00 0.00 Didn't type the following atom: ATOM 10515 QB LYS 18 -5.395 -6.965 -3.480 1.00 0.00 Didn't type the following atom: ATOM 10557 QB PHE 20 1.094 -4.527 -2.692 1.00 0.00 Didn't type the following atom: ATOM 10558 QR PHE 20 4.315 -4.012 -2.590 1.00 0.00 Didn't type the following atom: ATOM 10613 QB ASN 23 -0.135 0.036 -7.419 1.00 0.00 Didn't type the following atom: ATOM 10641 QD ARG 24 8.142 -2.287 -7.693 1.00 0.00 Didn't type the following atom: ATOM 10643 QH2 ARG 24 7.752 -4.633 -4.167 1.00 0.00 Didn't type the following atom: ATOM 10687 QD1 LEU 26 0.456 3.294 -2.587 1.00 0.00 Didn't type the following atom: ATOM 10688 QD2 LEU 26 -0.671 3.347 -5.421 1.00 0.00 Didn't type the following atom: ATOM 10689 QQD LEU 26 -0.107 3.321 -4.004 1.00 0.00 Didn't type the following atom: ATOM 10788 QG ARG 30 -2.510 3.918 -6.666 1.00 0.00 Didn't type the following atom: ATOM 10816 QB ARG 31 -1.238 8.673 -2.140 1.00 0.00 Didn't type the following atom: ATOM 10817 QG ARG 31 0.047 6.756 -3.021 1.00 0.00 Didn't type the following atom: ATOM 10818 QD ARG 31 1.372 8.452 -1.824 1.00 0.00 Didn't type the following atom: ATOM 10859 QG GLU 33 -6.804 5.582 -6.022 1.00 0.00 Didn't type the following atom: ATOM 10880 QG2 ILE 34 -3.637 4.175 -2.684 1.00 0.00 Didn't type the following atom: ATOM 10881 QD1 ILE 34 -4.340 1.867 -0.444 1.00 0.00 Didn't type the following atom: ATOM 10892 QB ALA 35 -5.534 7.713 1.113 1.00 0.00 Didn't type the following atom: ATOM 10941 QB LEU 38 -7.399 1.094 2.360 1.00 0.00 Didn't type the following atom: ATOM 10942 QD1 LEU 38 -9.120 -0.698 0.008 1.00 0.00 Didn't type the following atom: ATOM 10943 QD2 LEU 38 -6.297 -1.073 1.181 1.00 0.00 Didn't type the following atom: ATOM 10944 QQD LEU 38 -7.709 -0.886 0.595 1.00 0.00 Didn't type the following atom: ATOM 10976 QB LEU 40 -5.138 3.791 3.557 1.00 0.00 Didn't type the following atom: ATOM 10977 QD1 LEU 40 -6.072 1.517 5.947 1.00 0.00 Didn't type the following atom: ATOM 10978 QD2 LEU 40 -3.947 1.254 3.741 1.00 0.00 Didn't type the following atom: ATOM 10979 QQD LEU 40 -5.010 1.386 4.844 1.00 0.00 Didn't type the following atom: ATOM 11011 QG GLU 42 -0.001 9.410 -0.237 1.00 0.00 Didn't type the following atom: ATOM 11036 QB ARG 43 1.675 9.532 6.664 1.00 0.00 Didn't type the following atom: ATOM 11058 QB GLN 44 -0.622 4.993 7.645 1.00 0.00 Didn't type the following atom: ATOM 11060 QE2 GLN 44 -1.003 1.460 7.503 1.00 0.00 Didn't type the following atom: ATOM 11080 QG1 ILE 45 -1.952 3.446 2.242 1.00 0.00 Didn't type the following atom: ATOM 11081 QG2 ILE 45 0.111 3.921 -0.231 1.00 0.00 Didn't type the following atom: ATOM 11082 QD1 ILE 45 -3.177 4.879 0.954 1.00 0.00 Didn't type the following atom: ATOM 11106 QG LYS 46 4.694 7.665 0.808 1.00 0.00 Didn't type the following atom: ATOM 11129 QG1 ILE 47 4.550 5.300 7.682 1.00 0.00 Didn't type the following atom: ATOM 11130 QG2 ILE 47 5.483 2.220 8.048 1.00 0.00 Didn't type the following atom: ATOM 11156 QB TRP 48 1.526 0.142 4.577 1.00 0.00 Didn't type the following atom: ATOM 11178 QR PHE 49 1.813 0.360 -2.025 1.00 0.00 Didn't type the following atom: ATOM 11196 QB GLN 50 7.992 2.691 3.034 1.00 0.00 Didn't type the following atom: ATOM 11239 QB ARG 52 4.823 -3.483 1.411 1.00 0.00 Didn't type the following atom: ATOM 11240 QG ARG 52 3.767 -4.974 0.400 1.00 0.00 Didn't type the following atom: ATOM 11241 QD ARG 52 5.642 -6.607 0.343 1.00 0.00 Didn't type the following atom: ATOM 11269 QG ARG 53 9.974 -1.459 -2.773 1.00 0.00 Didn't type the following atom: ATOM 11291 QG MET 54 11.902 -5.738 4.074 1.00 0.00 Didn't type the following atom: ATOM 11316 QG LYS 55 8.816 -8.776 1.605 1.00 0.00 Didn't type the following atom: ATOM 11344 QB TRP 56 9.524 -6.376 -2.563 1.00 0.00 Didn't type the following atom: ATOM 11368 QG LYS 57 12.913 -2.550 -3.117 1.00 0.00 Didn't type the following atom: ATOM 11395 QG LYS 58 15.353 -6.874 0.784 1.00 0.00 Didn't type the following atom: ATOM 11415 QG GLU 59 13.750 -10.281 0.537 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hom-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hom-m9.pdb ############========== now at pdbs/nmr/1hom-m9.pdb 682 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 11753 QB TYR 8 -4.202 -3.062 8.333 1.00 0.00 Didn't type the following atom: ATOM 11754 QR TYR 8 -1.911 -0.751 9.127 1.00 0.00 Didn't type the following atom: ATOM 11796 QD ARG 10 -8.467 -10.385 5.418 1.00 0.00 Didn't type the following atom: ATOM 11839 QB GLN 12 -6.783 -3.433 6.563 1.00 0.00 Didn't type the following atom: ATOM 11840 QG GLN 12 -6.994 -1.210 5.565 1.00 0.00 Didn't type the following atom: ATOM 11876 QB LEU 14 -7.346 -8.527 2.410 1.00 0.00 Didn't type the following atom: ATOM 11895 QB GLU 15 -8.039 -4.099 0.002 1.00 0.00 Didn't type the following atom: ATOM 11916 QB LEU 16 -2.664 -3.464 1.584 1.00 0.00 Didn't type the following atom: ATOM 11917 QD1 LEU 16 -4.013 -0.386 0.791 1.00 0.00 Didn't type the following atom: ATOM 11918 QD2 LEU 16 -2.333 -1.359 3.239 1.00 0.00 Didn't type the following atom: ATOM 11919 QQD LEU 16 -3.173 -0.873 2.015 1.00 0.00 Didn't type the following atom: ATOM 11936 QG GLU 17 0.710 -7.490 0.406 1.00 0.00 Didn't type the following atom: ATOM 11980 QG GLU 19 -1.529 -1.842 -4.282 1.00 0.00 Didn't type the following atom: ATOM 12001 QB PHE 20 1.012 -5.692 -2.934 1.00 0.00 Didn't type the following atom: ATOM 12002 QR PHE 20 4.233 -6.246 -3.262 1.00 0.00 Didn't type the following atom: ATOM 12042 QR PHE 22 -3.228 -6.408 -11.100 1.00 0.00 Didn't type the following atom: ATOM 12057 QB ASN 23 0.006 -0.110 -7.575 1.00 0.00 Didn't type the following atom: ATOM 12084 QG ARG 24 6.096 -4.005 -6.012 1.00 0.00 Didn't type the following atom: ATOM 12085 QD ARG 24 7.727 -5.133 -7.182 1.00 0.00 Didn't type the following atom: ATOM 12130 QB LEU 26 1.843 4.775 -4.175 1.00 0.00 Didn't type the following atom: ATOM 12131 QD1 LEU 26 0.112 3.223 -2.574 1.00 0.00 Didn't type the following atom: ATOM 12132 QD2 LEU 26 -0.918 3.497 -5.447 1.00 0.00 Didn't type the following atom: ATOM 12133 QQD LEU 26 -0.403 3.360 -4.010 1.00 0.00 Didn't type the following atom: ATOM 12174 QG ARG 28 -0.329 12.829 -3.452 1.00 0.00 Didn't type the following atom: ATOM 12260 QB ARG 31 -1.025 8.355 -1.683 1.00 0.00 Didn't type the following atom: ATOM 12261 QG ARG 31 0.080 6.757 -3.213 1.00 0.00 Didn't type the following atom: ATOM 12262 QD ARG 31 1.005 5.902 -1.232 1.00 0.00 Didn't type the following atom: ATOM 12286 QD1 ILE 32 -2.835 12.190 -1.664 1.00 0.00 Didn't type the following atom: ATOM 12324 QG2 ILE 34 -3.736 4.341 -2.155 1.00 0.00 Didn't type the following atom: ATOM 12325 QD1 ILE 34 -4.674 1.530 -1.265 1.00 0.00 Didn't type the following atom: ATOM 12336 QB ALA 35 -5.638 7.829 1.089 1.00 0.00 Didn't type the following atom: ATOM 12385 QB LEU 38 -7.400 1.067 2.401 1.00 0.00 Didn't type the following atom: ATOM 12386 QD1 LEU 38 -9.068 -1.770 1.773 1.00 0.00 Didn't type the following atom: ATOM 12387 QD2 LEU 38 -7.121 -0.527 -0.394 1.00 0.00 Didn't type the following atom: ATOM 12388 QQD LEU 38 -8.094 -1.149 0.690 1.00 0.00 Didn't type the following atom: ATOM 12420 QB LEU 40 -4.839 4.097 4.050 1.00 0.00 Didn't type the following atom: ATOM 12421 QD1 LEU 40 -6.996 1.856 5.243 1.00 0.00 Didn't type the following atom: ATOM 12422 QD2 LEU 40 -4.129 1.364 4.189 1.00 0.00 Didn't type the following atom: ATOM 12423 QQD LEU 40 -5.563 1.610 4.715 1.00 0.00 Didn't type the following atom: ATOM 12481 QG ARG 43 -0.306 8.744 7.623 1.00 0.00 Didn't type the following atom: ATOM 12503 QG GLN 44 -2.286 4.071 6.161 1.00 0.00 Didn't type the following atom: ATOM 12524 QG1 ILE 45 -2.615 4.775 2.064 1.00 0.00 Didn't type the following atom: ATOM 12525 QG2 ILE 45 -0.231 3.603 0.047 1.00 0.00 Didn't type the following atom: ATOM 12526 QD1 ILE 45 -3.012 2.589 1.497 1.00 0.00 Didn't type the following atom: ATOM 12600 QB TRP 48 1.186 -0.053 4.507 1.00 0.00 Didn't type the following atom: ATOM 12622 QR PHE 49 1.499 0.573 -1.653 1.00 0.00 Didn't type the following atom: ATOM 12640 QB GLN 50 7.769 1.961 4.047 1.00 0.00 Didn't type the following atom: ATOM 12683 QB ARG 52 4.137 -3.592 1.962 1.00 0.00 Didn't type the following atom: ATOM 12685 QD ARG 52 3.647 -5.216 -1.063 1.00 0.00 Didn't type the following atom: ATOM 12686 QH1 ARG 52 4.872 -2.209 -2.549 1.00 0.00 Didn't type the following atom: ATOM 12687 QH2 ARG 52 1.666 -2.326 -2.933 1.00 0.00 Didn't type the following atom: ATOM 12712 QB ARG 53 7.760 -2.954 -2.058 1.00 0.00 Didn't type the following atom: ATOM 12713 QG ARG 53 9.173 -3.857 -3.853 1.00 0.00 Didn't type the following atom: ATOM 12714 QD ARG 53 8.353 -1.989 -4.944 1.00 0.00 Didn't type the following atom: ATOM 12715 QH1 ARG 53 6.409 -0.189 -2.822 1.00 0.00 Didn't type the following atom: ATOM 12813 QD LYS 57 11.883 -1.664 -3.400 1.00 0.00 Didn't type the following atom: ATOM 12986 QD PRO 66 30.407 -14.025 -7.908 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1hrq.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrq.pdb ############========== now at pdbs/nmr/1hrq.pdb 683 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m1.pdb ############========== now at pdbs/nmr/1hrr-m1.pdb 684 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m10.pdb ############========== now at pdbs/nmr/1hrr-m10.pdb 685 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m11.pdb ############========== now at pdbs/nmr/1hrr-m11.pdb 686 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m12.pdb ############========== now at pdbs/nmr/1hrr-m12.pdb 687 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m13.pdb ############========== now at pdbs/nmr/1hrr-m13.pdb 688 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m14.pdb ############========== now at pdbs/nmr/1hrr-m14.pdb 689 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m15.pdb ############========== now at pdbs/nmr/1hrr-m15.pdb 690 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m2.pdb ############========== now at pdbs/nmr/1hrr-m2.pdb 691 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m3.pdb ############========== now at pdbs/nmr/1hrr-m3.pdb 692 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m4.pdb ############========== now at pdbs/nmr/1hrr-m4.pdb 693 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m5.pdb ############========== now at pdbs/nmr/1hrr-m5.pdb 694 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m6.pdb ############========== now at pdbs/nmr/1hrr-m6.pdb 695 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m7.pdb ############========== now at pdbs/nmr/1hrr-m7.pdb 696 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m8.pdb ############========== now at pdbs/nmr/1hrr-m8.pdb 697 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hrr-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hrr-m9.pdb ############========== now at pdbs/nmr/1hrr-m9.pdb 698 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsm.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsm.pdb ############========== now at pdbs/nmr/1hsm.pdb 699 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m1.pdb ############========== now at pdbs/nmr/1hsn-m1.pdb 700 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m10.pdb ############========== now at pdbs/nmr/1hsn-m10.pdb 701 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m11.pdb ############========== now at pdbs/nmr/1hsn-m11.pdb 702 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m12.pdb ############========== now at pdbs/nmr/1hsn-m12.pdb 703 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m13.pdb ############========== now at pdbs/nmr/1hsn-m13.pdb 704 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m14.pdb ############========== now at pdbs/nmr/1hsn-m14.pdb 705 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m15.pdb ############========== now at pdbs/nmr/1hsn-m15.pdb 706 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m16.pdb ############========== now at pdbs/nmr/1hsn-m16.pdb 707 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m17.pdb ############========== now at pdbs/nmr/1hsn-m17.pdb 708 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m18.pdb ############========== now at pdbs/nmr/1hsn-m18.pdb 709 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m19.pdb ############========== now at pdbs/nmr/1hsn-m19.pdb 710 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m2.pdb ############========== now at pdbs/nmr/1hsn-m2.pdb 711 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m20.pdb ############========== now at pdbs/nmr/1hsn-m20.pdb 712 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m21.pdb ############========== now at pdbs/nmr/1hsn-m21.pdb 713 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m22.pdb ############========== now at pdbs/nmr/1hsn-m22.pdb 714 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m23.pdb ############========== now at pdbs/nmr/1hsn-m23.pdb 715 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m24.pdb ############========== now at pdbs/nmr/1hsn-m24.pdb 716 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m25.pdb ############========== now at pdbs/nmr/1hsn-m25.pdb 717 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m26.pdb ############========== now at pdbs/nmr/1hsn-m26.pdb 718 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m27.pdb ############========== now at pdbs/nmr/1hsn-m27.pdb 719 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m28.pdb ############========== now at pdbs/nmr/1hsn-m28.pdb 720 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m29.pdb ############========== now at pdbs/nmr/1hsn-m29.pdb 721 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m3.pdb ############========== now at pdbs/nmr/1hsn-m3.pdb 722 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m30.pdb ############========== now at pdbs/nmr/1hsn-m30.pdb 723 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m31.pdb ############========== now at pdbs/nmr/1hsn-m31.pdb 724 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m32.pdb ############========== now at pdbs/nmr/1hsn-m32.pdb 725 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m33.pdb ############========== now at pdbs/nmr/1hsn-m33.pdb 726 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m34.pdb ############========== now at pdbs/nmr/1hsn-m34.pdb 727 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m35.pdb ############========== now at pdbs/nmr/1hsn-m35.pdb 728 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m36.pdb ############========== now at pdbs/nmr/1hsn-m36.pdb 729 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m37.pdb ############========== now at pdbs/nmr/1hsn-m37.pdb 730 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m38.pdb ############========== now at pdbs/nmr/1hsn-m38.pdb 731 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m39.pdb ############========== now at pdbs/nmr/1hsn-m39.pdb 732 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m4.pdb ############========== now at pdbs/nmr/1hsn-m4.pdb 733 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m40.pdb ############========== now at pdbs/nmr/1hsn-m40.pdb 734 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m41.pdb ############========== now at pdbs/nmr/1hsn-m41.pdb 735 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m42.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m42.pdb ############========== now at pdbs/nmr/1hsn-m42.pdb 736 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m43.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m43.pdb ############========== now at pdbs/nmr/1hsn-m43.pdb 737 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m44.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m44.pdb ############========== now at pdbs/nmr/1hsn-m44.pdb 738 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m45.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m45.pdb ############========== now at pdbs/nmr/1hsn-m45.pdb 739 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m46.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m46.pdb ############========== now at pdbs/nmr/1hsn-m46.pdb 740 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m47.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m47.pdb ############========== now at pdbs/nmr/1hsn-m47.pdb 741 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m48.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m48.pdb ############========== now at pdbs/nmr/1hsn-m48.pdb 742 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m49.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m49.pdb ############========== now at pdbs/nmr/1hsn-m49.pdb 743 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m5.pdb ############========== now at pdbs/nmr/1hsn-m5.pdb 744 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m6.pdb ############========== now at pdbs/nmr/1hsn-m6.pdb 745 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m7.pdb ############========== now at pdbs/nmr/1hsn-m7.pdb 746 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m8.pdb ############========== now at pdbs/nmr/1hsn-m8.pdb 747 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hsn-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hsn-m9.pdb ############========== now at pdbs/nmr/1hsn-m9.pdb 748 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m1.pdb ############========== now at pdbs/nmr/1hue-m1.pdb 749 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m10.pdb ############========== now at pdbs/nmr/1hue-m10.pdb 750 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m11.pdb ############========== now at pdbs/nmr/1hue-m11.pdb 751 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m12.pdb ############========== now at pdbs/nmr/1hue-m12.pdb 752 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m13.pdb ############========== now at pdbs/nmr/1hue-m13.pdb 753 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m14.pdb ############========== now at pdbs/nmr/1hue-m14.pdb 754 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m15.pdb ############========== now at pdbs/nmr/1hue-m15.pdb 755 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m16.pdb ############========== now at pdbs/nmr/1hue-m16.pdb 756 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m17.pdb ############========== now at pdbs/nmr/1hue-m17.pdb 757 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m18.pdb ############========== now at pdbs/nmr/1hue-m18.pdb 758 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m19.pdb ############========== now at pdbs/nmr/1hue-m19.pdb 759 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m2.pdb ############========== now at pdbs/nmr/1hue-m2.pdb 760 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m20.pdb ############========== now at pdbs/nmr/1hue-m20.pdb 761 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m21.pdb ############========== now at pdbs/nmr/1hue-m21.pdb 762 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m22.pdb ############========== now at pdbs/nmr/1hue-m22.pdb 763 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m23.pdb ############========== now at pdbs/nmr/1hue-m23.pdb 764 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m24.pdb ############========== now at pdbs/nmr/1hue-m24.pdb 765 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m25.pdb ############========== now at pdbs/nmr/1hue-m25.pdb 766 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m3.pdb ############========== now at pdbs/nmr/1hue-m3.pdb 767 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m4.pdb ############========== now at pdbs/nmr/1hue-m4.pdb 768 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m5.pdb ############========== now at pdbs/nmr/1hue-m5.pdb 769 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m6.pdb ############========== now at pdbs/nmr/1hue-m6.pdb 770 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m7.pdb ############========== now at pdbs/nmr/1hue-m7.pdb 771 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m8.pdb ############========== now at pdbs/nmr/1hue-m8.pdb 772 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hue-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hue-m9.pdb ############========== now at pdbs/nmr/1hue-m9.pdb 773 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hum.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hum.pdb ############========== now at pdbs/nmr/1hum.pdb 774 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m1.pdb ############========== now at pdbs/nmr/1hun-m1.pdb 775 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m10.pdb ############========== now at pdbs/nmr/1hun-m10.pdb 776 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m11.pdb ############========== now at pdbs/nmr/1hun-m11.pdb 777 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m12.pdb ############========== now at pdbs/nmr/1hun-m12.pdb 778 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m13.pdb ############========== now at pdbs/nmr/1hun-m13.pdb 779 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m14.pdb ############========== now at pdbs/nmr/1hun-m14.pdb 780 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m15.pdb ############========== now at pdbs/nmr/1hun-m15.pdb 781 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m16.pdb ############========== now at pdbs/nmr/1hun-m16.pdb 782 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m17.pdb ############========== now at pdbs/nmr/1hun-m17.pdb 783 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m18.pdb ############========== now at pdbs/nmr/1hun-m18.pdb 784 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m19.pdb ############========== now at pdbs/nmr/1hun-m19.pdb 785 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m2.pdb ############========== now at pdbs/nmr/1hun-m2.pdb 786 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m20.pdb ############========== now at pdbs/nmr/1hun-m20.pdb 787 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m21.pdb ############========== now at pdbs/nmr/1hun-m21.pdb 788 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m22.pdb ############========== now at pdbs/nmr/1hun-m22.pdb 789 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m23.pdb ############========== now at pdbs/nmr/1hun-m23.pdb 790 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m24.pdb ############========== now at pdbs/nmr/1hun-m24.pdb 791 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m25.pdb ############========== now at pdbs/nmr/1hun-m25.pdb 792 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m26.pdb ############========== now at pdbs/nmr/1hun-m26.pdb 793 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m27.pdb ############========== now at pdbs/nmr/1hun-m27.pdb 794 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m28.pdb ############========== now at pdbs/nmr/1hun-m28.pdb 795 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m29.pdb ############========== now at pdbs/nmr/1hun-m29.pdb 796 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m3.pdb ############========== now at pdbs/nmr/1hun-m3.pdb 797 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m30.pdb ############========== now at pdbs/nmr/1hun-m30.pdb 798 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m31.pdb ############========== now at pdbs/nmr/1hun-m31.pdb 799 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m32.pdb ############========== now at pdbs/nmr/1hun-m32.pdb 800 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m33.pdb ############========== now at pdbs/nmr/1hun-m33.pdb 801 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m34.pdb ############========== now at pdbs/nmr/1hun-m34.pdb 802 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m35.pdb ############========== now at pdbs/nmr/1hun-m35.pdb 803 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m4.pdb ############========== now at pdbs/nmr/1hun-m4.pdb 804 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m5.pdb ############========== now at pdbs/nmr/1hun-m5.pdb 805 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m6.pdb ############========== now at pdbs/nmr/1hun-m6.pdb 806 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m7.pdb ############========== now at pdbs/nmr/1hun-m7.pdb 807 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m8.pdb ############========== now at pdbs/nmr/1hun-m8.pdb 808 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1hun-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1hun-m9.pdb ############========== now at pdbs/nmr/1hun-m9.pdb 809 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1il8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1il8.pdb ############========== now at pdbs/nmr/1il8.pdb 810 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m1.pdb ############========== now at pdbs/nmr/1iml-m1.pdb 811 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m10.pdb ############========== now at pdbs/nmr/1iml-m10.pdb 812 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m11.pdb ############========== now at pdbs/nmr/1iml-m11.pdb 813 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m12.pdb ############========== now at pdbs/nmr/1iml-m12.pdb 814 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m13.pdb ############========== now at pdbs/nmr/1iml-m13.pdb 815 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m14.pdb ############========== now at pdbs/nmr/1iml-m14.pdb 816 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m15.pdb ############========== now at pdbs/nmr/1iml-m15.pdb 817 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m16.pdb ############========== now at pdbs/nmr/1iml-m16.pdb 818 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m17.pdb ############========== now at pdbs/nmr/1iml-m17.pdb 819 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m18.pdb ############========== now at pdbs/nmr/1iml-m18.pdb 820 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m19.pdb ############========== now at pdbs/nmr/1iml-m19.pdb 821 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m2.pdb ############========== now at pdbs/nmr/1iml-m2.pdb 822 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m20.pdb ############========== now at pdbs/nmr/1iml-m20.pdb 823 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m21.pdb ############========== now at pdbs/nmr/1iml-m21.pdb 824 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m22.pdb ############========== now at pdbs/nmr/1iml-m22.pdb 825 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m23.pdb ############========== now at pdbs/nmr/1iml-m23.pdb 826 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m24.pdb ############========== now at pdbs/nmr/1iml-m24.pdb 827 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m25.pdb ############========== now at pdbs/nmr/1iml-m25.pdb 828 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m26.pdb ############========== now at pdbs/nmr/1iml-m26.pdb 829 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m27.pdb ############========== now at pdbs/nmr/1iml-m27.pdb 830 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m28.pdb ############========== now at pdbs/nmr/1iml-m28.pdb 831 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m29.pdb ############========== now at pdbs/nmr/1iml-m29.pdb 832 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m3.pdb ############========== now at pdbs/nmr/1iml-m3.pdb 833 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m30.pdb ############========== now at pdbs/nmr/1iml-m30.pdb 834 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m31.pdb ############========== now at pdbs/nmr/1iml-m31.pdb 835 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m32.pdb ############========== now at pdbs/nmr/1iml-m32.pdb 836 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m33.pdb ############========== now at pdbs/nmr/1iml-m33.pdb 837 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m34.pdb ############========== now at pdbs/nmr/1iml-m34.pdb 838 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m35.pdb ############========== now at pdbs/nmr/1iml-m35.pdb 839 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m36.pdb ############========== now at pdbs/nmr/1iml-m36.pdb 840 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m37.pdb ############========== now at pdbs/nmr/1iml-m37.pdb 841 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m38.pdb ############========== now at pdbs/nmr/1iml-m38.pdb 842 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m39.pdb ############========== now at pdbs/nmr/1iml-m39.pdb 843 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m4.pdb ############========== now at pdbs/nmr/1iml-m4.pdb 844 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m40.pdb ############========== now at pdbs/nmr/1iml-m40.pdb 845 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m41.pdb ############========== now at pdbs/nmr/1iml-m41.pdb 846 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m42.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m42.pdb ############========== now at pdbs/nmr/1iml-m42.pdb 847 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m43.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m43.pdb ############========== now at pdbs/nmr/1iml-m43.pdb 848 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m44.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m44.pdb ############========== now at pdbs/nmr/1iml-m44.pdb 849 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m45.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m45.pdb ############========== now at pdbs/nmr/1iml-m45.pdb 850 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m46.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m46.pdb ############========== now at pdbs/nmr/1iml-m46.pdb 851 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m47.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m47.pdb ############========== now at pdbs/nmr/1iml-m47.pdb 852 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m48.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m48.pdb ############========== now at pdbs/nmr/1iml-m48.pdb 853 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m5.pdb ############========== now at pdbs/nmr/1iml-m5.pdb 854 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m6.pdb ############========== now at pdbs/nmr/1iml-m6.pdb 855 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m7.pdb ############========== now at pdbs/nmr/1iml-m7.pdb 856 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m8.pdb ############========== now at pdbs/nmr/1iml-m8.pdb 857 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1iml-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1iml-m9.pdb ############========== now at pdbs/nmr/1iml-m9.pdb 858 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m1.pdb ############========== now at pdbs/nmr/1irp-m1.pdb 859 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m10.pdb ############========== now at pdbs/nmr/1irp-m10.pdb 860 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m11.pdb ############========== now at pdbs/nmr/1irp-m11.pdb 861 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m12.pdb ############========== now at pdbs/nmr/1irp-m12.pdb 862 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m2.pdb ############========== now at pdbs/nmr/1irp-m2.pdb 863 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m3.pdb ############========== now at pdbs/nmr/1irp-m3.pdb 864 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m4.pdb ############========== now at pdbs/nmr/1irp-m4.pdb 865 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m5.pdb ############========== now at pdbs/nmr/1irp-m5.pdb 866 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m6.pdb ############========== now at pdbs/nmr/1irp-m6.pdb 867 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m7.pdb ############========== now at pdbs/nmr/1irp-m7.pdb 868 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m8.pdb ############========== now at pdbs/nmr/1irp-m8.pdb 869 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1irp-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1irp-m9.pdb ############========== now at pdbs/nmr/1irp-m9.pdb 870 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb7.pdb ############========== now at pdbs/nmr/1kb7.pdb 871 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m1.pdb ############========== now at pdbs/nmr/1kb8-m1.pdb 872 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m10.pdb ############========== now at pdbs/nmr/1kb8-m10.pdb 873 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m11.pdb ############========== now at pdbs/nmr/1kb8-m11.pdb 874 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m12.pdb ############========== now at pdbs/nmr/1kb8-m12.pdb 875 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m13.pdb ############========== now at pdbs/nmr/1kb8-m13.pdb 876 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m14.pdb ############========== now at pdbs/nmr/1kb8-m14.pdb 877 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m15.pdb ############========== now at pdbs/nmr/1kb8-m15.pdb 878 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m16.pdb ############========== now at pdbs/nmr/1kb8-m16.pdb 879 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m17.pdb ############========== now at pdbs/nmr/1kb8-m17.pdb 880 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m18.pdb ############========== now at pdbs/nmr/1kb8-m18.pdb 881 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m19.pdb ############========== now at pdbs/nmr/1kb8-m19.pdb 882 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m2.pdb ############========== now at pdbs/nmr/1kb8-m2.pdb 883 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m20.pdb ############========== now at pdbs/nmr/1kb8-m20.pdb 884 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m21.pdb ############========== now at pdbs/nmr/1kb8-m21.pdb 885 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m22.pdb ############========== now at pdbs/nmr/1kb8-m22.pdb 886 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m23.pdb ############========== now at pdbs/nmr/1kb8-m23.pdb 887 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m24.pdb ############========== now at pdbs/nmr/1kb8-m24.pdb 888 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m25.pdb ############========== now at pdbs/nmr/1kb8-m25.pdb 889 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m26.pdb ############========== now at pdbs/nmr/1kb8-m26.pdb 890 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m27.pdb ############========== now at pdbs/nmr/1kb8-m27.pdb 891 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m28.pdb ############========== now at pdbs/nmr/1kb8-m28.pdb 892 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m29.pdb ############========== now at pdbs/nmr/1kb8-m29.pdb 893 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m3.pdb ############========== now at pdbs/nmr/1kb8-m3.pdb 894 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m30.pdb ############========== now at pdbs/nmr/1kb8-m30.pdb 895 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m31.pdb ############========== now at pdbs/nmr/1kb8-m31.pdb 896 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m32.pdb ############========== now at pdbs/nmr/1kb8-m32.pdb 897 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m33.pdb ############========== now at pdbs/nmr/1kb8-m33.pdb 898 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m4.pdb ############========== now at pdbs/nmr/1kb8-m4.pdb 899 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m5.pdb ############========== now at pdbs/nmr/1kb8-m5.pdb 900 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m6.pdb ############========== now at pdbs/nmr/1kb8-m6.pdb 901 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m7.pdb ############========== now at pdbs/nmr/1kb8-m7.pdb 902 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m8.pdb ############========== now at pdbs/nmr/1kb8-m8.pdb 903 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1kb8-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1kb8-m9.pdb ############========== now at pdbs/nmr/1kb8-m9.pdb 904 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m1.pdb ############========== now at pdbs/nmr/1ldl-m1.pdb 905 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m10.pdb ############========== now at pdbs/nmr/1ldl-m10.pdb 906 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m2.pdb ############========== now at pdbs/nmr/1ldl-m2.pdb 907 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m3.pdb ############========== now at pdbs/nmr/1ldl-m3.pdb 908 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m4.pdb ############========== now at pdbs/nmr/1ldl-m4.pdb 909 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m5.pdb ############========== now at pdbs/nmr/1ldl-m5.pdb 910 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m6.pdb ############========== now at pdbs/nmr/1ldl-m6.pdb 911 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m7.pdb ############========== now at pdbs/nmr/1ldl-m7.pdb 912 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m8.pdb ############========== now at pdbs/nmr/1ldl-m8.pdb 913 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldl-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldl-m9.pdb ############========== now at pdbs/nmr/1ldl-m9.pdb 914 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m1.pdb ############========== now at pdbs/nmr/1ldr-m1.pdb 915 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m10.pdb ############========== now at pdbs/nmr/1ldr-m10.pdb 916 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m2.pdb ############========== now at pdbs/nmr/1ldr-m2.pdb 917 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m3.pdb ############========== now at pdbs/nmr/1ldr-m3.pdb 918 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m4.pdb ############========== now at pdbs/nmr/1ldr-m4.pdb 919 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m5.pdb ############========== now at pdbs/nmr/1ldr-m5.pdb 920 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m6.pdb ############========== now at pdbs/nmr/1ldr-m6.pdb 921 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m7.pdb ############========== now at pdbs/nmr/1ldr-m7.pdb 922 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m8.pdb ############========== now at pdbs/nmr/1ldr-m8.pdb 923 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ldr-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ldr-m9.pdb ############========== now at pdbs/nmr/1ldr-m9.pdb 924 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lip-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lip-m1.pdb ############========== now at pdbs/nmr/1lip-m1.pdb 925 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lip-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lip-m2.pdb ############========== now at pdbs/nmr/1lip-m2.pdb 926 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lip-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lip-m3.pdb ############========== now at pdbs/nmr/1lip-m3.pdb 927 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lip-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lip-m4.pdb ############========== now at pdbs/nmr/1lip-m4.pdb 928 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m1.pdb ############========== now at pdbs/nmr/1lpt-m1.pdb 929 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m10.pdb ############========== now at pdbs/nmr/1lpt-m10.pdb 930 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m11.pdb ############========== now at pdbs/nmr/1lpt-m11.pdb 931 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m2.pdb ############========== now at pdbs/nmr/1lpt-m2.pdb 932 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 2624 OXT VAL 90 10.186 -3.945 -6.715 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m3.pdb ############========== now at pdbs/nmr/1lpt-m3.pdb 933 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m4.pdb ############========== now at pdbs/nmr/1lpt-m4.pdb 934 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m5.pdb ############========== now at pdbs/nmr/1lpt-m5.pdb 935 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m6.pdb ############========== now at pdbs/nmr/1lpt-m6.pdb 936 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m7.pdb ############========== now at pdbs/nmr/1lpt-m7.pdb 937 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m8.pdb ############========== now at pdbs/nmr/1lpt-m8.pdb 938 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1lpt-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1lpt-m9.pdb ############========== now at pdbs/nmr/1lpt-m9.pdb 939 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 13 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbe.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbe.pdb ############========== now at pdbs/nmr/1mbe.pdb 940 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m1.pdb ############========== now at pdbs/nmr/1mbf-m1.pdb 941 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m10.pdb ############========== now at pdbs/nmr/1mbf-m10.pdb 942 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m11.pdb ############========== now at pdbs/nmr/1mbf-m11.pdb 943 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m12.pdb ############========== now at pdbs/nmr/1mbf-m12.pdb 944 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m13.pdb ############========== now at pdbs/nmr/1mbf-m13.pdb 945 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m14.pdb ############========== now at pdbs/nmr/1mbf-m14.pdb 946 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m15.pdb ############========== now at pdbs/nmr/1mbf-m15.pdb 947 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m16.pdb ############========== now at pdbs/nmr/1mbf-m16.pdb 948 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m17.pdb ############========== now at pdbs/nmr/1mbf-m17.pdb 949 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m18.pdb ############========== now at pdbs/nmr/1mbf-m18.pdb 950 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m19.pdb ############========== now at pdbs/nmr/1mbf-m19.pdb 951 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m2.pdb ############========== now at pdbs/nmr/1mbf-m2.pdb 952 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m20.pdb ############========== now at pdbs/nmr/1mbf-m20.pdb 953 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m21.pdb ############========== now at pdbs/nmr/1mbf-m21.pdb 954 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m22.pdb ############========== now at pdbs/nmr/1mbf-m22.pdb 955 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m23.pdb ############========== now at pdbs/nmr/1mbf-m23.pdb 956 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m24.pdb ############========== now at pdbs/nmr/1mbf-m24.pdb 957 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m25.pdb ############========== now at pdbs/nmr/1mbf-m25.pdb 958 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m26.pdb ############========== now at pdbs/nmr/1mbf-m26.pdb 959 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m27.pdb ############========== now at pdbs/nmr/1mbf-m27.pdb 960 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m28.pdb ############========== now at pdbs/nmr/1mbf-m28.pdb 961 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m29.pdb ############========== now at pdbs/nmr/1mbf-m29.pdb 962 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m3.pdb ############========== now at pdbs/nmr/1mbf-m3.pdb 963 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m30.pdb ############========== now at pdbs/nmr/1mbf-m30.pdb 964 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m31.pdb ############========== now at pdbs/nmr/1mbf-m31.pdb 965 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m32.pdb ############========== now at pdbs/nmr/1mbf-m32.pdb 966 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m33.pdb ############========== now at pdbs/nmr/1mbf-m33.pdb 967 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m34.pdb ############========== now at pdbs/nmr/1mbf-m34.pdb 968 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m35.pdb ############========== now at pdbs/nmr/1mbf-m35.pdb 969 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m36.pdb ############========== now at pdbs/nmr/1mbf-m36.pdb 970 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m37.pdb ############========== now at pdbs/nmr/1mbf-m37.pdb 971 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m38.pdb ############========== now at pdbs/nmr/1mbf-m38.pdb 972 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m39.pdb ############========== now at pdbs/nmr/1mbf-m39.pdb 973 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m4.pdb ############========== now at pdbs/nmr/1mbf-m4.pdb 974 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m40.pdb ############========== now at pdbs/nmr/1mbf-m40.pdb 975 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m41.pdb ############========== now at pdbs/nmr/1mbf-m41.pdb 976 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m42.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m42.pdb ############========== now at pdbs/nmr/1mbf-m42.pdb 977 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m43.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m43.pdb ############========== now at pdbs/nmr/1mbf-m43.pdb 978 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m44.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m44.pdb ############========== now at pdbs/nmr/1mbf-m44.pdb 979 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m45.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m45.pdb ############========== now at pdbs/nmr/1mbf-m45.pdb 980 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m46.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m46.pdb ############========== now at pdbs/nmr/1mbf-m46.pdb 981 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m47.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m47.pdb ############========== now at pdbs/nmr/1mbf-m47.pdb 982 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m48.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m48.pdb ############========== now at pdbs/nmr/1mbf-m48.pdb 983 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m49.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m49.pdb ############========== now at pdbs/nmr/1mbf-m49.pdb 984 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m5.pdb ############========== now at pdbs/nmr/1mbf-m5.pdb 985 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m50.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m50.pdb ############========== now at pdbs/nmr/1mbf-m50.pdb 986 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m6.pdb ############========== now at pdbs/nmr/1mbf-m6.pdb 987 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m7.pdb ############========== now at pdbs/nmr/1mbf-m7.pdb 988 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m8.pdb ############========== now at pdbs/nmr/1mbf-m8.pdb 989 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbf-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbf-m9.pdb ############========== now at pdbs/nmr/1mbf-m9.pdb 990 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbg.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbg.pdb ############========== now at pdbs/nmr/1mbg.pdb 991 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbj.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbj.pdb ############========== now at pdbs/nmr/1mbj.pdb 992 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m1.pdb ############========== now at pdbs/nmr/1mbk-m1.pdb 993 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m10.pdb ############========== now at pdbs/nmr/1mbk-m10.pdb 994 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m11.pdb ############========== now at pdbs/nmr/1mbk-m11.pdb 995 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m12.pdb ############========== now at pdbs/nmr/1mbk-m12.pdb 996 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m13.pdb ############========== now at pdbs/nmr/1mbk-m13.pdb 997 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m14.pdb ############========== now at pdbs/nmr/1mbk-m14.pdb 998 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m15.pdb ############========== now at pdbs/nmr/1mbk-m15.pdb 999 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m16.pdb ############========== now at pdbs/nmr/1mbk-m16.pdb 1000 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m17.pdb ############========== now at pdbs/nmr/1mbk-m17.pdb 1001 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m18.pdb ############========== now at pdbs/nmr/1mbk-m18.pdb 1002 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m19.pdb ############========== now at pdbs/nmr/1mbk-m19.pdb 1003 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m2.pdb ############========== now at pdbs/nmr/1mbk-m2.pdb 1004 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m20.pdb ############========== now at pdbs/nmr/1mbk-m20.pdb 1005 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m21.pdb ############========== now at pdbs/nmr/1mbk-m21.pdb 1006 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m22.pdb ############========== now at pdbs/nmr/1mbk-m22.pdb 1007 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m23.pdb ############========== now at pdbs/nmr/1mbk-m23.pdb 1008 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m24.pdb ############========== now at pdbs/nmr/1mbk-m24.pdb 1009 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m25.pdb ############========== now at pdbs/nmr/1mbk-m25.pdb 1010 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m26.pdb ############========== now at pdbs/nmr/1mbk-m26.pdb 1011 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m27.pdb ############========== now at pdbs/nmr/1mbk-m27.pdb 1012 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m28.pdb ############========== now at pdbs/nmr/1mbk-m28.pdb 1013 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m29.pdb ############========== now at pdbs/nmr/1mbk-m29.pdb 1014 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m3.pdb ############========== now at pdbs/nmr/1mbk-m3.pdb 1015 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m30.pdb ############========== now at pdbs/nmr/1mbk-m30.pdb 1016 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m31.pdb ############========== now at pdbs/nmr/1mbk-m31.pdb 1017 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m32.pdb ############========== now at pdbs/nmr/1mbk-m32.pdb 1018 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m33.pdb ############========== now at pdbs/nmr/1mbk-m33.pdb 1019 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m34.pdb ############========== now at pdbs/nmr/1mbk-m34.pdb 1020 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m35.pdb ############========== now at pdbs/nmr/1mbk-m35.pdb 1021 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m36.pdb ############========== now at pdbs/nmr/1mbk-m36.pdb 1022 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m37.pdb ############========== now at pdbs/nmr/1mbk-m37.pdb 1023 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m38.pdb ############========== now at pdbs/nmr/1mbk-m38.pdb 1024 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m39.pdb ############========== now at pdbs/nmr/1mbk-m39.pdb 1025 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m4.pdb ############========== now at pdbs/nmr/1mbk-m4.pdb 1026 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m40.pdb ############========== now at pdbs/nmr/1mbk-m40.pdb 1027 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m41.pdb ############========== now at pdbs/nmr/1mbk-m41.pdb 1028 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m42.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m42.pdb ############========== now at pdbs/nmr/1mbk-m42.pdb 1029 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m43.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m43.pdb ############========== now at pdbs/nmr/1mbk-m43.pdb 1030 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m44.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m44.pdb ############========== now at pdbs/nmr/1mbk-m44.pdb 1031 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m45.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m45.pdb ############========== now at pdbs/nmr/1mbk-m45.pdb 1032 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m46.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m46.pdb ############========== now at pdbs/nmr/1mbk-m46.pdb 1033 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m47.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m47.pdb ############========== now at pdbs/nmr/1mbk-m47.pdb 1034 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m48.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m48.pdb ############========== now at pdbs/nmr/1mbk-m48.pdb 1035 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m49.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m49.pdb ############========== now at pdbs/nmr/1mbk-m49.pdb 1036 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m5.pdb ############========== now at pdbs/nmr/1mbk-m5.pdb 1037 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m50.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m50.pdb ############========== now at pdbs/nmr/1mbk-m50.pdb 1038 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m6.pdb ############========== now at pdbs/nmr/1mbk-m6.pdb 1039 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m7.pdb ############========== now at pdbs/nmr/1mbk-m7.pdb 1040 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m8.pdb ############========== now at pdbs/nmr/1mbk-m8.pdb 1041 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mbk-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mbk-m9.pdb ############========== now at pdbs/nmr/1mbk-m9.pdb 1042 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m1.pdb ############========== now at pdbs/nmr/1mef-m1.pdb 1043 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m10.pdb ############========== now at pdbs/nmr/1mef-m10.pdb 1044 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m2.pdb ############========== now at pdbs/nmr/1mef-m2.pdb 1045 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m3.pdb ############========== now at pdbs/nmr/1mef-m3.pdb 1046 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m4.pdb ############========== now at pdbs/nmr/1mef-m4.pdb 1047 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m5.pdb ############========== now at pdbs/nmr/1mef-m5.pdb 1048 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m6.pdb ############========== now at pdbs/nmr/1mef-m6.pdb 1049 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m7.pdb ############========== now at pdbs/nmr/1mef-m7.pdb 1050 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m8.pdb ############========== now at pdbs/nmr/1mef-m8.pdb 1051 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1mef-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1mef-m9.pdb ############========== now at pdbs/nmr/1mef-m9.pdb 1052 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ncp.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ncp.pdb ############========== now at pdbs/nmr/1ncp.pdb 1053 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 37 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1neh.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1neh.pdb ############========== now at pdbs/nmr/1neh.pdb 1054 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1neq.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1neq.pdb ############========== now at pdbs/nmr/1neq.pdb 1055 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m1.pdb ############========== now at pdbs/nmr/1ner-m1.pdb 1056 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m10.pdb ############========== now at pdbs/nmr/1ner-m10.pdb 1057 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m11.pdb ############========== now at pdbs/nmr/1ner-m11.pdb 1058 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m12.pdb ############========== now at pdbs/nmr/1ner-m12.pdb 1059 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m13.pdb ############========== now at pdbs/nmr/1ner-m13.pdb 1060 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m14.pdb ############========== now at pdbs/nmr/1ner-m14.pdb 1061 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m15.pdb ############========== now at pdbs/nmr/1ner-m15.pdb 1062 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m16.pdb ############========== now at pdbs/nmr/1ner-m16.pdb 1063 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m17.pdb ############========== now at pdbs/nmr/1ner-m17.pdb 1064 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m18.pdb ############========== now at pdbs/nmr/1ner-m18.pdb 1065 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m19.pdb ############========== now at pdbs/nmr/1ner-m19.pdb 1066 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m2.pdb ############========== now at pdbs/nmr/1ner-m2.pdb 1067 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m20.pdb ############========== now at pdbs/nmr/1ner-m20.pdb 1068 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m21.pdb ############========== now at pdbs/nmr/1ner-m21.pdb 1069 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m22.pdb ############========== now at pdbs/nmr/1ner-m22.pdb 1070 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m23.pdb ############========== now at pdbs/nmr/1ner-m23.pdb 1071 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m24.pdb ############========== now at pdbs/nmr/1ner-m24.pdb 1072 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m25.pdb ############========== now at pdbs/nmr/1ner-m25.pdb 1073 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m26.pdb ############========== now at pdbs/nmr/1ner-m26.pdb 1074 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m27.pdb ############========== now at pdbs/nmr/1ner-m27.pdb 1075 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m28.pdb ############========== now at pdbs/nmr/1ner-m28.pdb 1076 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m29.pdb ############========== now at pdbs/nmr/1ner-m29.pdb 1077 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m3.pdb ############========== now at pdbs/nmr/1ner-m3.pdb 1078 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m30.pdb ############========== now at pdbs/nmr/1ner-m30.pdb 1079 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m4.pdb ############========== now at pdbs/nmr/1ner-m4.pdb 1080 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m5.pdb ############========== now at pdbs/nmr/1ner-m5.pdb 1081 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m6.pdb ############========== now at pdbs/nmr/1ner-m6.pdb 1082 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m7.pdb ############========== now at pdbs/nmr/1ner-m7.pdb 1083 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m8.pdb ############========== now at pdbs/nmr/1ner-m8.pdb 1084 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ner-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ner-m9.pdb ############========== now at pdbs/nmr/1ner-m9.pdb 1085 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhm.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhm.pdb ############========== now at pdbs/nmr/1nhm.pdb 1086 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m1.pdb ############========== now at pdbs/nmr/1nhn-m1.pdb 1087 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m10.pdb ############========== now at pdbs/nmr/1nhn-m10.pdb 1088 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m11.pdb ############========== now at pdbs/nmr/1nhn-m11.pdb 1089 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m12.pdb ############========== now at pdbs/nmr/1nhn-m12.pdb 1090 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m13.pdb ############========== now at pdbs/nmr/1nhn-m13.pdb 1091 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m14.pdb ############========== now at pdbs/nmr/1nhn-m14.pdb 1092 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m15.pdb ############========== now at pdbs/nmr/1nhn-m15.pdb 1093 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m16.pdb ############========== now at pdbs/nmr/1nhn-m16.pdb 1094 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m17.pdb ############========== now at pdbs/nmr/1nhn-m17.pdb 1095 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m18.pdb ############========== now at pdbs/nmr/1nhn-m18.pdb 1096 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m19.pdb ############========== now at pdbs/nmr/1nhn-m19.pdb 1097 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m2.pdb ############========== now at pdbs/nmr/1nhn-m2.pdb 1098 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m20.pdb ############========== now at pdbs/nmr/1nhn-m20.pdb 1099 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m21.pdb ############========== now at pdbs/nmr/1nhn-m21.pdb 1100 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m22.pdb ############========== now at pdbs/nmr/1nhn-m22.pdb 1101 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m23.pdb ############========== now at pdbs/nmr/1nhn-m23.pdb 1102 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m24.pdb ############========== now at pdbs/nmr/1nhn-m24.pdb 1103 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m25.pdb ############========== now at pdbs/nmr/1nhn-m25.pdb 1104 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m26.pdb ############========== now at pdbs/nmr/1nhn-m26.pdb 1105 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m27.pdb ############========== now at pdbs/nmr/1nhn-m27.pdb 1106 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m28.pdb ############========== now at pdbs/nmr/1nhn-m28.pdb 1107 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m29.pdb ############========== now at pdbs/nmr/1nhn-m29.pdb 1108 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m3.pdb ############========== now at pdbs/nmr/1nhn-m3.pdb 1109 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m30.pdb ############========== now at pdbs/nmr/1nhn-m30.pdb 1110 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m31.pdb ############========== now at pdbs/nmr/1nhn-m31.pdb 1111 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m32.pdb ############========== now at pdbs/nmr/1nhn-m32.pdb 1112 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m33.pdb ############========== now at pdbs/nmr/1nhn-m33.pdb 1113 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m34.pdb ############========== now at pdbs/nmr/1nhn-m34.pdb 1114 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m35.pdb ############========== now at pdbs/nmr/1nhn-m35.pdb 1115 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m36.pdb ############========== now at pdbs/nmr/1nhn-m36.pdb 1116 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m37.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m37.pdb ############========== now at pdbs/nmr/1nhn-m37.pdb 1117 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m38.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m38.pdb ############========== now at pdbs/nmr/1nhn-m38.pdb 1118 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m39.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m39.pdb ############========== now at pdbs/nmr/1nhn-m39.pdb 1119 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m4.pdb ############========== now at pdbs/nmr/1nhn-m4.pdb 1120 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m40.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m40.pdb ############========== now at pdbs/nmr/1nhn-m40.pdb 1121 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m41.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m41.pdb ############========== now at pdbs/nmr/1nhn-m41.pdb 1122 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m5.pdb ############========== now at pdbs/nmr/1nhn-m5.pdb 1123 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m6.pdb ############========== now at pdbs/nmr/1nhn-m6.pdb 1124 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m7.pdb ############========== now at pdbs/nmr/1nhn-m7.pdb 1125 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m8.pdb ############========== now at pdbs/nmr/1nhn-m8.pdb 1126 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nhn-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nhn-m9.pdb ############========== now at pdbs/nmr/1nhn-m9.pdb 1127 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nil.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nil.pdb ############========== now at pdbs/nmr/1nil.pdb 1128 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m1.pdb ############========== now at pdbs/nmr/1nim-m1.pdb 1129 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m10.pdb ############========== now at pdbs/nmr/1nim-m10.pdb 1130 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m11.pdb ############========== now at pdbs/nmr/1nim-m11.pdb 1131 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m12.pdb ############========== now at pdbs/nmr/1nim-m12.pdb 1132 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m13.pdb ############========== now at pdbs/nmr/1nim-m13.pdb 1133 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m14.pdb ############========== now at pdbs/nmr/1nim-m14.pdb 1134 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m15.pdb ############========== now at pdbs/nmr/1nim-m15.pdb 1135 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m16.pdb ############========== now at pdbs/nmr/1nim-m16.pdb 1136 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m17.pdb ############========== now at pdbs/nmr/1nim-m17.pdb 1137 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m18.pdb ############========== now at pdbs/nmr/1nim-m18.pdb 1138 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m19.pdb ############========== now at pdbs/nmr/1nim-m19.pdb 1139 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m2.pdb ############========== now at pdbs/nmr/1nim-m2.pdb 1140 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m20.pdb ############========== now at pdbs/nmr/1nim-m20.pdb 1141 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m21.pdb ############========== now at pdbs/nmr/1nim-m21.pdb 1142 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m22.pdb ############========== now at pdbs/nmr/1nim-m22.pdb 1143 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m23.pdb ############========== now at pdbs/nmr/1nim-m23.pdb 1144 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m24.pdb ############========== now at pdbs/nmr/1nim-m24.pdb 1145 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m25.pdb ############========== now at pdbs/nmr/1nim-m25.pdb 1146 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m3.pdb ############========== now at pdbs/nmr/1nim-m3.pdb 1147 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m4.pdb ############========== now at pdbs/nmr/1nim-m4.pdb 1148 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m5.pdb ############========== now at pdbs/nmr/1nim-m5.pdb 1149 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m6.pdb ############========== now at pdbs/nmr/1nim-m6.pdb 1150 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m7.pdb ############========== now at pdbs/nmr/1nim-m7.pdb 1151 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m8.pdb ############========== now at pdbs/nmr/1nim-m8.pdb 1152 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nim-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nim-m9.pdb ############========== now at pdbs/nmr/1nim-m9.pdb 1153 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m1.pdb ############========== now at pdbs/nmr/1nmf-m1.pdb 1154 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m10.pdb ############========== now at pdbs/nmr/1nmf-m10.pdb 1155 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m11.pdb ############========== now at pdbs/nmr/1nmf-m11.pdb 1156 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m12.pdb ############========== now at pdbs/nmr/1nmf-m12.pdb 1157 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m13.pdb ############========== now at pdbs/nmr/1nmf-m13.pdb 1158 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m14.pdb ############========== now at pdbs/nmr/1nmf-m14.pdb 1159 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m15.pdb ############========== now at pdbs/nmr/1nmf-m15.pdb 1160 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m16.pdb ############========== now at pdbs/nmr/1nmf-m16.pdb 1161 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m17.pdb ############========== now at pdbs/nmr/1nmf-m17.pdb 1162 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m18.pdb ############========== now at pdbs/nmr/1nmf-m18.pdb 1163 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m19.pdb ############========== now at pdbs/nmr/1nmf-m19.pdb 1164 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m2.pdb ############========== now at pdbs/nmr/1nmf-m2.pdb 1165 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m20.pdb ############========== now at pdbs/nmr/1nmf-m20.pdb 1166 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m3.pdb ############========== now at pdbs/nmr/1nmf-m3.pdb 1167 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m4.pdb ############========== now at pdbs/nmr/1nmf-m4.pdb 1168 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m5.pdb ############========== now at pdbs/nmr/1nmf-m5.pdb 1169 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m6.pdb ############========== now at pdbs/nmr/1nmf-m6.pdb 1170 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m7.pdb ############========== now at pdbs/nmr/1nmf-m7.pdb 1171 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m8.pdb ############========== now at pdbs/nmr/1nmf-m8.pdb 1172 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmf-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmf-m9.pdb ############========== now at pdbs/nmr/1nmf-m9.pdb 1173 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1nmg.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1nmg.pdb ############========== now at pdbs/nmr/1nmg.pdb 1174 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m1.pdb ############========== now at pdbs/nmr/1noe-m1.pdb 1175 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m10.pdb ############========== now at pdbs/nmr/1noe-m10.pdb 1176 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m11.pdb ############========== now at pdbs/nmr/1noe-m11.pdb 1177 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m12.pdb ############========== now at pdbs/nmr/1noe-m12.pdb 1178 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m13.pdb ############========== now at pdbs/nmr/1noe-m13.pdb 1179 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m14.pdb ############========== now at pdbs/nmr/1noe-m14.pdb 1180 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m15.pdb ############========== now at pdbs/nmr/1noe-m15.pdb 1181 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m2.pdb ############========== now at pdbs/nmr/1noe-m2.pdb 1182 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 2456 OXT GLY 85 3.547 4.057 14.757 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m3.pdb ############========== now at pdbs/nmr/1noe-m3.pdb 1183 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m4.pdb ############========== now at pdbs/nmr/1noe-m4.pdb 1184 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m5.pdb ############========== now at pdbs/nmr/1noe-m5.pdb 1185 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m6.pdb ############========== now at pdbs/nmr/1noe-m6.pdb 1186 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m7.pdb ############========== now at pdbs/nmr/1noe-m7.pdb 1187 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m8.pdb ############========== now at pdbs/nmr/1noe-m8.pdb 1188 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 9860 OXT GLY 85 2.010 4.447 14.275 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1noe-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1noe-m9.pdb ############========== now at pdbs/nmr/1noe-m9.pdb 1189 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odp-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odp-m1.pdb ############========== now at pdbs/nmr/1odp-m1.pdb 1190 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odp-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odp-m2.pdb ############========== now at pdbs/nmr/1odp-m2.pdb 1191 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odp-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odp-m3.pdb ############========== now at pdbs/nmr/1odp-m3.pdb 1192 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odp-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odp-m4.pdb ############========== now at pdbs/nmr/1odp-m4.pdb 1193 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odp-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odp-m5.pdb ############========== now at pdbs/nmr/1odp-m5.pdb 1194 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odq-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odq-m1.pdb ############========== now at pdbs/nmr/1odq-m1.pdb 1195 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odq-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odq-m2.pdb ############========== now at pdbs/nmr/1odq-m2.pdb 1196 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odq-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odq-m3.pdb ############========== now at pdbs/nmr/1odq-m3.pdb 1197 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odq-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odq-m4.pdb ############========== now at pdbs/nmr/1odq-m4.pdb 1198 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odq-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odq-m5.pdb ############========== now at pdbs/nmr/1odq-m5.pdb 1199 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odr-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odr-m1.pdb ############========== now at pdbs/nmr/1odr-m1.pdb 1200 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odr-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odr-m2.pdb ############========== now at pdbs/nmr/1odr-m2.pdb 1201 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odr-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odr-m3.pdb ############========== now at pdbs/nmr/1odr-m3.pdb 1202 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odr-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odr-m4.pdb ############========== now at pdbs/nmr/1odr-m4.pdb 1203 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1odr-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1odr-m5.pdb ############========== now at pdbs/nmr/1odr-m5.pdb 1204 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pan.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pan.pdb ############========== now at pdbs/nmr/1pan.pdb 1205 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m1.pdb ############========== now at pdbs/nmr/1pao-m1.pdb 1206 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m10.pdb ############========== now at pdbs/nmr/1pao-m10.pdb 1207 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m11.pdb ############========== now at pdbs/nmr/1pao-m11.pdb 1208 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m12.pdb ############========== now at pdbs/nmr/1pao-m12.pdb 1209 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m13.pdb ############========== now at pdbs/nmr/1pao-m13.pdb 1210 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m14.pdb ############========== now at pdbs/nmr/1pao-m14.pdb 1211 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m15.pdb ############========== now at pdbs/nmr/1pao-m15.pdb 1212 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m16.pdb ############========== now at pdbs/nmr/1pao-m16.pdb 1213 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m17.pdb ############========== now at pdbs/nmr/1pao-m17.pdb 1214 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m18.pdb ############========== now at pdbs/nmr/1pao-m18.pdb 1215 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m19.pdb ############========== now at pdbs/nmr/1pao-m19.pdb 1216 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m2.pdb ############========== now at pdbs/nmr/1pao-m2.pdb 1217 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m20.pdb ############========== now at pdbs/nmr/1pao-m20.pdb 1218 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m21.pdb ############========== now at pdbs/nmr/1pao-m21.pdb 1219 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m22.pdb ############========== now at pdbs/nmr/1pao-m22.pdb 1220 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m23.pdb ############========== now at pdbs/nmr/1pao-m23.pdb 1221 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m24.pdb ############========== now at pdbs/nmr/1pao-m24.pdb 1222 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m25.pdb ############========== now at pdbs/nmr/1pao-m25.pdb 1223 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m26.pdb ############========== now at pdbs/nmr/1pao-m26.pdb 1224 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m27.pdb ############========== now at pdbs/nmr/1pao-m27.pdb 1225 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m28.pdb ############========== now at pdbs/nmr/1pao-m28.pdb 1226 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m29.pdb ############========== now at pdbs/nmr/1pao-m29.pdb 1227 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m3.pdb ############========== now at pdbs/nmr/1pao-m3.pdb 1228 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m30.pdb ############========== now at pdbs/nmr/1pao-m30.pdb 1229 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m31.pdb ############========== now at pdbs/nmr/1pao-m31.pdb 1230 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m32.pdb ############========== now at pdbs/nmr/1pao-m32.pdb 1231 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m33.pdb ############========== now at pdbs/nmr/1pao-m33.pdb 1232 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m4.pdb ############========== now at pdbs/nmr/1pao-m4.pdb 1233 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m5.pdb ############========== now at pdbs/nmr/1pao-m5.pdb 1234 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m6.pdb ############========== now at pdbs/nmr/1pao-m6.pdb 1235 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m7.pdb ############========== now at pdbs/nmr/1pao-m7.pdb 1236 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m8.pdb ############========== now at pdbs/nmr/1pao-m8.pdb 1237 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pao-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pao-m9.pdb ############========== now at pdbs/nmr/1pao-m9.pdb 1238 ===========############# ------- changing CYS 129 to CSS because of disulfide -------- ------- changing CYS 142 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m1.pdb ############========== now at pdbs/nmr/1pcp-m1.pdb 1239 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m10.pdb ############========== now at pdbs/nmr/1pcp-m10.pdb 1240 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m11.pdb ############========== now at pdbs/nmr/1pcp-m11.pdb 1241 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m12.pdb ############========== now at pdbs/nmr/1pcp-m12.pdb 1242 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m13.pdb ############========== now at pdbs/nmr/1pcp-m13.pdb 1243 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m14.pdb ############========== now at pdbs/nmr/1pcp-m14.pdb 1244 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m15.pdb ############========== now at pdbs/nmr/1pcp-m15.pdb 1245 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m16.pdb ############========== now at pdbs/nmr/1pcp-m16.pdb 1246 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m17.pdb ############========== now at pdbs/nmr/1pcp-m17.pdb 1247 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m18.pdb ############========== now at pdbs/nmr/1pcp-m18.pdb 1248 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m19.pdb ############========== now at pdbs/nmr/1pcp-m19.pdb 1249 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m2.pdb ############========== now at pdbs/nmr/1pcp-m2.pdb 1250 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m3.pdb ############========== now at pdbs/nmr/1pcp-m3.pdb 1251 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m4.pdb ############========== now at pdbs/nmr/1pcp-m4.pdb 1252 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m5.pdb ############========== now at pdbs/nmr/1pcp-m5.pdb 1253 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m6.pdb ############========== now at pdbs/nmr/1pcp-m6.pdb 1254 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m7.pdb ############========== now at pdbs/nmr/1pcp-m7.pdb 1255 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m8.pdb ############========== now at pdbs/nmr/1pcp-m8.pdb 1256 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pcp-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pcp-m9.pdb ############========== now at pdbs/nmr/1pcp-m9.pdb 1257 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 68 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pdc.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pdc.pdb ############========== now at pdbs/nmr/1pdc.pdb 1258 ===========############# ------- changing CYS 1 to CSS because of disulfide -------- ------- changing CYS 15 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m1.pdb ############========== now at pdbs/nmr/1pih-m1.pdb 1259 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m10.pdb ############========== now at pdbs/nmr/1pih-m10.pdb 1260 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m11.pdb ############========== now at pdbs/nmr/1pih-m11.pdb 1261 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m12.pdb ############========== now at pdbs/nmr/1pih-m12.pdb 1262 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m13.pdb ############========== now at pdbs/nmr/1pih-m13.pdb 1263 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m14.pdb ############========== now at pdbs/nmr/1pih-m14.pdb 1264 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m15.pdb ############========== now at pdbs/nmr/1pih-m15.pdb 1265 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m2.pdb ############========== now at pdbs/nmr/1pih-m2.pdb 1266 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m3.pdb ############========== now at pdbs/nmr/1pih-m3.pdb 1267 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m4.pdb ############========== now at pdbs/nmr/1pih-m4.pdb 1268 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m5.pdb ############========== now at pdbs/nmr/1pih-m5.pdb 1269 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m6.pdb ############========== now at pdbs/nmr/1pih-m6.pdb 1270 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m7.pdb ############========== now at pdbs/nmr/1pih-m7.pdb 1271 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m8.pdb ############========== now at pdbs/nmr/1pih-m8.pdb 1272 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pih-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pih-m9.pdb ############========== now at pdbs/nmr/1pih-m9.pdb 1273 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pij.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pij.pdb ############========== now at pdbs/nmr/1pij.pdb 1274 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m1.pdb ############========== now at pdbs/nmr/1pmc-m1.pdb 1275 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m10.pdb ############========== now at pdbs/nmr/1pmc-m10.pdb 1276 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m11.pdb ############========== now at pdbs/nmr/1pmc-m11.pdb 1277 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m12.pdb ############========== now at pdbs/nmr/1pmc-m12.pdb 1278 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m13.pdb ############========== now at pdbs/nmr/1pmc-m13.pdb 1279 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m14.pdb ############========== now at pdbs/nmr/1pmc-m14.pdb 1280 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m15.pdb ############========== now at pdbs/nmr/1pmc-m15.pdb 1281 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m16.pdb ############========== now at pdbs/nmr/1pmc-m16.pdb 1282 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m17.pdb ############========== now at pdbs/nmr/1pmc-m17.pdb 1283 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m18.pdb ############========== now at pdbs/nmr/1pmc-m18.pdb 1284 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m19.pdb ############========== now at pdbs/nmr/1pmc-m19.pdb 1285 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m2.pdb ############========== now at pdbs/nmr/1pmc-m2.pdb 1286 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m20.pdb ############========== now at pdbs/nmr/1pmc-m20.pdb 1287 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m21.pdb ############========== now at pdbs/nmr/1pmc-m21.pdb 1288 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m22.pdb ############========== now at pdbs/nmr/1pmc-m22.pdb 1289 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m23.pdb ############========== now at pdbs/nmr/1pmc-m23.pdb 1290 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m24.pdb ############========== now at pdbs/nmr/1pmc-m24.pdb 1291 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m25.pdb ############========== now at pdbs/nmr/1pmc-m25.pdb 1292 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m26.pdb ############========== now at pdbs/nmr/1pmc-m26.pdb 1293 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m27.pdb ############========== now at pdbs/nmr/1pmc-m27.pdb 1294 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m28.pdb ############========== now at pdbs/nmr/1pmc-m28.pdb 1295 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m29.pdb ############========== now at pdbs/nmr/1pmc-m29.pdb 1296 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m3.pdb ############========== now at pdbs/nmr/1pmc-m3.pdb 1297 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m30.pdb ############========== now at pdbs/nmr/1pmc-m30.pdb 1298 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m31.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m31.pdb ############========== now at pdbs/nmr/1pmc-m31.pdb 1299 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m32.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m32.pdb ############========== now at pdbs/nmr/1pmc-m32.pdb 1300 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m33.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m33.pdb ############========== now at pdbs/nmr/1pmc-m33.pdb 1301 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m34.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m34.pdb ############========== now at pdbs/nmr/1pmc-m34.pdb 1302 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m35.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m35.pdb ############========== now at pdbs/nmr/1pmc-m35.pdb 1303 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m36.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m36.pdb ############========== now at pdbs/nmr/1pmc-m36.pdb 1304 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m4.pdb ############========== now at pdbs/nmr/1pmc-m4.pdb 1305 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m5.pdb ############========== now at pdbs/nmr/1pmc-m5.pdb 1306 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m6.pdb ############========== now at pdbs/nmr/1pmc-m6.pdb 1307 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m7.pdb ############========== now at pdbs/nmr/1pmc-m7.pdb 1308 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m8.pdb ############========== now at pdbs/nmr/1pmc-m8.pdb 1309 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pmc-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pmc-m9.pdb ############========== now at pdbs/nmr/1pmc-m9.pdb 1310 ===========############# ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 33 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m1.pdb ############========== now at pdbs/nmr/1pog-m1.pdb 1311 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m10.pdb ############========== now at pdbs/nmr/1pog-m10.pdb 1312 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m11.pdb ############========== now at pdbs/nmr/1pog-m11.pdb 1313 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m12.pdb ############========== now at pdbs/nmr/1pog-m12.pdb 1314 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m13.pdb ############========== now at pdbs/nmr/1pog-m13.pdb 1315 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m2.pdb ############========== now at pdbs/nmr/1pog-m2.pdb 1316 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 2165 OXT ILE 62 8.797 -0.194 4.452 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m3.pdb ############========== now at pdbs/nmr/1pog-m3.pdb 1317 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m4.pdb ############========== now at pdbs/nmr/1pog-m4.pdb 1318 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m5.pdb ############========== now at pdbs/nmr/1pog-m5.pdb 1319 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m6.pdb ############========== now at pdbs/nmr/1pog-m6.pdb 1320 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m7.pdb ############========== now at pdbs/nmr/1pog-m7.pdb 1321 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m8.pdb ############========== now at pdbs/nmr/1pog-m8.pdb 1322 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pog-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pog-m9.pdb ############========== now at pdbs/nmr/1pog-m9.pdb 1323 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m1.pdb ############========== now at pdbs/nmr/1pra-m1.pdb 1324 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 32 QG1 ILE 2 -1.382 7.049 -1.343 1.00 0.00 Didn't type the following atom: ATOM 34 QD1 ILE 2 -3.422 6.020 -1.672 1.00 0.00 Didn't type the following atom: ATOM 58 QB SER 4 -3.512 9.087 6.098 1.00 0.00 Didn't type the following atom: ATOM 83 QB ARG 5 -6.135 4.733 2.652 1.00 0.00 Didn't type the following atom: ATOM 104 QG1 VAL 6 -0.192 1.122 2.248 1.00 0.00 Didn't type the following atom: ATOM 105 QG2 VAL 6 -2.114 2.846 0.553 1.00 0.00 Didn't type the following atom: ATOM 106 QQG VAL 6 -1.153 1.984 1.400 1.00 0.00 Didn't type the following atom: ATOM 168 QB LYS 9 -5.340 0.062 5.066 1.00 0.00 Didn't type the following atom: ATOM 169 QG LYS 9 -6.431 -2.051 5.114 1.00 0.00 Didn't type the following atom: ATOM 197 QB ARG 10 -0.194 -0.768 7.275 1.00 0.00 Didn't type the following atom: ATOM 198 QG ARG 10 0.300 -2.893 6.132 1.00 0.00 Didn't type the following atom: ATOM 199 QD ARG 10 2.443 -2.446 6.615 1.00 0.00 Didn't type the following atom: ATOM 200 QH1 ARG 10 1.924 -0.438 3.603 1.00 0.00 Didn't type the following atom: ATOM 201 QH2 ARG 10 2.697 1.992 5.356 1.00 0.00 Didn't type the following atom: ATOM 263 QB LEU 13 -3.204 -5.455 7.865 1.00 0.00 Didn't type the following atom: ATOM 294 QB LEU 15 0.885 -6.372 7.570 1.00 0.00 Didn't type the following atom: ATOM 295 QD1 LEU 15 -0.484 -8.391 6.262 1.00 0.00 Didn't type the following atom: ATOM 297 QQD LEU 15 -0.041 -8.868 7.677 1.00 0.00 Didn't type the following atom: ATOM 332 QG GLN 17 5.016 0.226 5.590 1.00 0.00 Didn't type the following atom: ATOM 360 QB GLU 19 3.868 -7.956 6.634 1.00 0.00 Didn't type the following atom: ATOM 381 QB LEU 20 2.828 -4.134 3.854 1.00 0.00 Didn't type the following atom: ATOM 382 QD1 LEU 20 -0.037 -4.110 2.552 1.00 0.00 Didn't type the following atom: ATOM 383 QD2 LEU 20 2.225 -2.255 1.528 1.00 0.00 Didn't type the following atom: ATOM 384 QQD LEU 20 1.094 -3.183 2.040 1.00 0.00 Didn't type the following atom: ATOM 395 QB ALA 21 7.950 -4.951 1.093 1.00 0.00 Didn't type the following atom: ATOM 438 QB LYS 23 1.282 -8.875 1.085 1.00 0.00 Didn't type the following atom: ATOM 441 QE LYS 23 0.476 -10.779 4.698 1.00 0.00 Didn't type the following atom: ATOM 459 QG1 VAL 24 3.366 -4.809 -4.011 1.00 0.00 Didn't type the following atom: ATOM 460 QG2 VAL 24 1.799 -5.036 -1.413 1.00 0.00 Didn't type the following atom: ATOM 461 QQG VAL 24 2.583 -4.923 -2.712 1.00 0.00 Didn't type the following atom: ATOM 484 QG2 THR 26 6.530 -3.991 -2.879 1.00 0.00 Didn't type the following atom: ATOM 518 QG GLN 28 9.757 -1.149 4.035 1.00 0.00 Didn't type the following atom: ATOM 551 QB SER 30 8.244 -0.872 -3.606 1.00 0.00 Didn't type the following atom: ATOM 571 QG1 ILE 31 6.393 -2.397 0.488 1.00 0.00 Didn't type the following atom: ATOM 572 QG2 ILE 31 4.646 -0.136 2.107 1.00 0.00 Didn't type the following atom: ATOM 573 QD1 ILE 31 4.549 -2.063 -0.876 1.00 0.00 Didn't type the following atom: ATOM 608 QB GLN 33 9.743 4.307 -2.541 1.00 0.00 Didn't type the following atom: ATOM 609 QG GLN 33 8.283 5.774 -3.882 1.00 0.00 Didn't type the following atom: ATOM 630 QB LEU 34 4.288 3.115 -2.149 1.00 0.00 Didn't type the following atom: ATOM 631 QD1 LEU 34 2.497 4.867 -4.307 1.00 0.00 Didn't type the following atom: ATOM 632 QD2 LEU 34 1.514 2.430 -2.587 1.00 0.00 Didn't type the following atom: ATOM 633 QQD LEU 34 2.005 3.649 -3.447 1.00 0.00 Didn't type the following atom: ATOM 716 QG2 THR 39 4.054 5.746 -6.749 1.00 0.00 Didn't type the following atom: ATOM 787 QB PRO 42 2.450 1.612 -6.620 1.00 0.00 Didn't type the following atom: ATOM 815 QG ARG 43 5.219 -1.692 -9.214 1.00 0.00 Didn't type the following atom: ATOM 839 QB PHE 44 2.974 -3.644 -6.356 1.00 0.00 Didn't type the following atom: ATOM 840 QR PHE 44 4.393 -0.777 -5.505 1.00 0.00 Didn't type the following atom: ATOM 861 QD1 LEU 45 -2.639 2.029 -10.334 1.00 0.00 Didn't type the following atom: ATOM 862 QD2 LEU 45 -2.891 2.067 -7.253 1.00 0.00 Didn't type the following atom: ATOM 863 QQD LEU 45 -2.765 2.048 -8.793 1.00 0.00 Didn't type the following atom: ATOM 896 QB GLU 47 1.158 -5.867 -5.672 1.00 0.00 Didn't type the following atom: ATOM 917 QB LEU 48 -0.850 -1.645 -3.717 1.00 0.00 Didn't type the following atom: ATOM 918 QD1 LEU 48 -2.092 -1.370 -0.480 1.00 0.00 Didn't type the following atom: ATOM 919 QD2 LEU 48 0.914 -1.301 -1.102 1.00 0.00 Didn't type the following atom: ATOM 920 QQD LEU 48 -0.589 -1.335 -0.791 1.00 0.00 Didn't type the following atom: ATOM 931 QB ALA 49 -5.934 -3.215 -5.026 1.00 0.00 Didn't type the following atom: ATOM 954 QB ALA 51 -0.719 -6.253 -0.134 1.00 0.00 Didn't type the following atom: ATOM 974 QB LEU 52 -5.297 -3.143 1.542 1.00 0.00 Didn't type the following atom: ATOM 975 QD1 LEU 52 -4.148 -3.548 4.749 1.00 0.00 Didn't type the following atom: ATOM 976 QD2 LEU 52 -2.342 -2.359 2.598 1.00 0.00 Didn't type the following atom: ATOM 977 QQD LEU 52 -3.245 -2.954 3.673 1.00 0.00 Didn't type the following atom: ATOM 1002 QG1 VAL 54 -9.351 -1.862 1.605 1.00 0.00 Didn't type the following atom: ATOM 1003 QG2 VAL 54 -7.096 -1.551 -0.539 1.00 0.00 Didn't type the following atom: ATOM 1004 QQG VAL 54 -8.224 -1.706 0.533 1.00 0.00 Didn't type the following atom: ATOM 1093 QB LEU 59 -5.315 1.970 -4.660 1.00 0.00 Didn't type the following atom: ATOM 1094 QD1 LEU 59 -3.765 -0.174 -3.845 1.00 0.00 Didn't type the following atom: ATOM 1095 QD2 LEU 59 -4.034 1.843 -1.518 1.00 0.00 Didn't type the following atom: ATOM 1096 QQD LEU 59 -3.900 0.835 -2.681 1.00 0.00 Didn't type the following atom: ATOM 1118 QD2 LEU 60 -4.612 5.581 -8.502 1.00 0.00 Didn't type the following atom: ATOM 1119 QQD LEU 60 -5.875 5.021 -9.221 1.00 0.00 Didn't type the following atom: ATOM 1143 QA GLY 62 -9.269 6.002 -0.636 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m10.pdb ############========== now at pdbs/nmr/1pra-m10.pdb 1325 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 11372 QG1 ILE 2 -2.082 6.766 -2.312 1.00 0.00 Didn't type the following atom: ATOM 11373 QG2 ILE 2 -0.948 4.565 -0.672 1.00 0.00 Didn't type the following atom: ATOM 11374 QD1 ILE 2 -0.495 8.379 -2.802 1.00 0.00 Didn't type the following atom: ATOM 11423 QB ARG 5 -4.757 4.747 1.883 1.00 0.00 Didn't type the following atom: ATOM 11427 QH2 ARG 5 -6.894 7.043 -2.982 1.00 0.00 Didn't type the following atom: ATOM 11444 QG1 VAL 6 0.600 0.968 3.547 1.00 0.00 Didn't type the following atom: ATOM 11445 QG2 VAL 6 -1.110 2.090 1.145 1.00 0.00 Didn't type the following atom: ATOM 11446 QQG VAL 6 -0.255 1.529 2.346 1.00 0.00 Didn't type the following atom: ATOM 11469 QB LYS 7 -0.451 4.681 7.605 1.00 0.00 Didn't type the following atom: ATOM 11508 QB LYS 9 -5.337 -0.154 4.975 1.00 0.00 Didn't type the following atom: ATOM 11509 QG LYS 9 -6.014 -2.262 4.466 1.00 0.00 Didn't type the following atom: ATOM 11537 QB ARG 10 -0.463 -0.536 7.847 1.00 0.00 Didn't type the following atom: ATOM 11538 QG ARG 10 0.595 -2.644 7.182 1.00 0.00 Didn't type the following atom: ATOM 11563 QD1 ILE 11 -1.242 1.744 11.371 1.00 0.00 Didn't type the following atom: ATOM 11603 QB LEU 13 -3.156 -5.627 7.899 1.00 0.00 Didn't type the following atom: ATOM 11605 QD2 LEU 13 -6.377 -5.170 6.773 1.00 0.00 Didn't type the following atom: ATOM 11634 QB LEU 15 0.873 -6.600 7.698 1.00 0.00 Didn't type the following atom: ATOM 11635 QD1 LEU 15 -0.569 -8.598 6.361 1.00 0.00 Didn't type the following atom: ATOM 11637 QQD LEU 15 -0.182 -9.075 7.781 1.00 0.00 Didn't type the following atom: ATOM 11672 QG GLN 17 4.466 -0.296 5.821 1.00 0.00 Didn't type the following atom: ATOM 11673 QE2 GLN 17 6.803 1.743 4.402 1.00 0.00 Didn't type the following atom: ATOM 11700 QB GLU 19 3.821 -8.295 6.615 1.00 0.00 Didn't type the following atom: ATOM 11721 QB LEU 20 3.060 -4.274 3.770 1.00 0.00 Didn't type the following atom: ATOM 11722 QD1 LEU 20 -0.011 -5.269 3.734 1.00 0.00 Didn't type the following atom: ATOM 11723 QD2 LEU 20 1.169 -2.557 2.638 1.00 0.00 Didn't type the following atom: ATOM 11724 QQD LEU 20 0.579 -3.913 3.185 1.00 0.00 Didn't type the following atom: ATOM 11735 QB ALA 21 7.904 -5.076 1.100 1.00 0.00 Didn't type the following atom: ATOM 11778 QB LYS 23 1.278 -9.189 0.883 1.00 0.00 Didn't type the following atom: ATOM 11779 QG LYS 23 2.149 -9.875 2.973 1.00 0.00 Didn't type the following atom: ATOM 11799 QG1 VAL 24 3.756 -5.321 -4.424 1.00 0.00 Didn't type the following atom: ATOM 11800 QG2 VAL 24 2.130 -5.328 -1.848 1.00 0.00 Didn't type the following atom: ATOM 11801 QQG VAL 24 2.943 -5.325 -3.136 1.00 0.00 Didn't type the following atom: ATOM 11824 QG2 THR 26 6.878 -4.325 -2.892 1.00 0.00 Didn't type the following atom: ATOM 11858 QG GLN 28 9.600 -0.953 4.022 1.00 0.00 Didn't type the following atom: ATOM 11891 QB SER 30 7.762 -0.986 -3.646 1.00 0.00 Didn't type the following atom: ATOM 11911 QG1 ILE 31 6.289 -2.476 0.654 1.00 0.00 Didn't type the following atom: ATOM 11912 QG2 ILE 31 4.583 -0.286 2.281 1.00 0.00 Didn't type the following atom: ATOM 11913 QD1 ILE 31 4.660 -2.076 -0.928 1.00 0.00 Didn't type the following atom: ATOM 11949 QG GLN 33 7.436 5.345 -4.257 1.00 0.00 Didn't type the following atom: ATOM 11970 QB LEU 34 3.836 2.890 -2.238 1.00 0.00 Didn't type the following atom: ATOM 11971 QD1 LEU 34 1.481 4.748 -3.789 1.00 0.00 Didn't type the following atom: ATOM 11972 QD2 LEU 34 1.184 1.981 -2.383 1.00 0.00 Didn't type the following atom: ATOM 11973 QQD LEU 34 1.333 3.364 -3.086 1.00 0.00 Didn't type the following atom: ATOM 12005 QB ASN 36 7.629 8.762 -0.305 1.00 0.00 Didn't type the following atom: ATOM 12038 QG LYS 38 7.362 8.424 -3.879 1.00 0.00 Didn't type the following atom: ATOM 12128 QG PRO 42 1.732 2.112 -6.525 1.00 0.00 Didn't type the following atom: ATOM 12129 QD PRO 42 0.594 3.780 -7.658 1.00 0.00 Didn't type the following atom: ATOM 12180 QR PHE 44 4.747 -0.760 -5.833 1.00 0.00 Didn't type the following atom: ATOM 12201 QD1 LEU 45 -3.855 1.141 -6.647 1.00 0.00 Didn't type the following atom: ATOM 12202 QD2 LEU 45 -1.349 2.740 -5.826 1.00 0.00 Didn't type the following atom: ATOM 12203 QQD LEU 45 -2.602 1.941 -6.236 1.00 0.00 Didn't type the following atom: ATOM 12236 QB GLU 47 1.069 -5.956 -6.000 1.00 0.00 Didn't type the following atom: ATOM 12257 QB LEU 48 0.404 -1.862 -3.547 1.00 0.00 Didn't type the following atom: ATOM 12258 QD1 LEU 48 -0.908 -0.314 -0.942 1.00 0.00 Didn't type the following atom: ATOM 12259 QD2 LEU 48 1.353 -2.349 -0.354 1.00 0.00 Didn't type the following atom: ATOM 12260 QQD LEU 48 0.223 -1.331 -0.649 1.00 0.00 Didn't type the following atom: ATOM 12271 QB ALA 49 -5.295 -2.022 -4.174 1.00 0.00 Didn't type the following atom: ATOM 12294 QB ALA 51 -0.283 -6.507 -0.273 1.00 0.00 Didn't type the following atom: ATOM 12314 QB LEU 52 -4.360 -2.826 1.964 1.00 0.00 Didn't type the following atom: ATOM 12315 QD1 LEU 52 -2.453 -0.825 2.211 1.00 0.00 Didn't type the following atom: ATOM 12316 QD2 LEU 52 -2.487 -2.727 4.689 1.00 0.00 Didn't type the following atom: ATOM 12317 QQD LEU 52 -2.470 -1.776 3.451 1.00 0.00 Didn't type the following atom: ATOM 12342 QG1 VAL 54 -8.107 -1.184 1.875 1.00 0.00 Didn't type the following atom: ATOM 12343 QG2 VAL 54 -6.378 -0.857 -0.690 1.00 0.00 Didn't type the following atom: ATOM 12344 QQG VAL 54 -7.242 -1.021 0.593 1.00 0.00 Didn't type the following atom: ATOM 12374 QG2 VAL 56 -5.654 -1.689 -7.856 1.00 0.00 Didn't type the following atom: ATOM 12433 QB LEU 59 -4.813 2.348 -4.295 1.00 0.00 Didn't type the following atom: ATOM 12434 QD1 LEU 59 -3.000 0.831 -2.752 1.00 0.00 Didn't type the following atom: ATOM 12435 QD2 LEU 59 -3.862 3.257 -1.126 1.00 0.00 Didn't type the following atom: ATOM 12436 QQD LEU 59 -3.431 2.044 -1.939 1.00 0.00 Didn't type the following atom: ATOM 12458 QD2 LEU 60 -4.335 6.321 -8.790 1.00 0.00 Didn't type the following atom: ATOM 12459 QQD LEU 60 -5.331 5.280 -9.403 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m11.pdb ############========== now at pdbs/nmr/1pra-m11.pdb 1326 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 Didn't type the following atom: ATOM 12632 QG1 ILE 2 -1.298 5.867 -1.252 1.00 0.00 Didn't type the following atom: ATOM 12633 QG2 ILE 2 0.602 8.450 -0.614 1.00 0.00 Didn't type the following atom: ATOM 12634 QD1 ILE 2 -0.693 6.515 -3.389 1.00 0.00 Didn't type the following atom: ATOM 12683 QB ARG 5 -5.488 4.085 1.914 1.00 0.00 Didn't type the following atom: ATOM 12685 QD ARG 5 -7.439 5.923 0.829 1.00 0.00 Didn't type the following atom: ATOM 12704 QG1 VAL 6 0.321 0.573 2.675 1.00 0.00 Didn't type the following atom: ATOM 12705 QG2 VAL 6 -1.289 2.311 0.688 1.00 0.00 Didn't type the following atom: ATOM 12706 QQG VAL 6 -0.484 1.442 1.680 1.00 0.00 Didn't type the following atom: ATOM 12730 QG LYS 7 0.414 3.075 9.170 1.00 0.00 Didn't type the following atom: ATOM 12768 QB LYS 9 -5.558 -0.527 4.963 1.00 0.00 Didn't type the following atom: ATOM 12769 QG LYS 9 -6.447 -2.688 4.975 1.00 0.00 Didn't type the following atom: ATOM 12771 QE LYS 9 -9.152 -3.323 6.396 1.00 0.00 Didn't type the following atom: ATOM 12797 QB ARG 10 -0.532 -1.050 7.001 1.00 0.00 Didn't type the following atom: ATOM 12798 QG ARG 10 0.502 -2.660 8.524 1.00 0.00 Didn't type the following atom: ATOM 12799 QD ARG 10 2.189 -2.457 6.950 1.00 0.00 Didn't type the following atom: ATOM 12823 QD1 ILE 11 -0.594 1.684 11.042 1.00 0.00 Didn't type the following atom: ATOM 12863 QB LEU 13 -3.313 -6.146 8.564 1.00 0.00 Didn't type the following atom: ATOM 12864 QD1 LEU 13 -5.298 -5.507 6.245 1.00 0.00 Didn't type the following atom: ATOM 12866 QQD LEU 13 -5.033 -6.960 6.724 1.00 0.00 Didn't type the following atom: ATOM 12894 QB LEU 15 1.095 -6.135 8.062 1.00 0.00 Didn't type the following atom: ATOM 12895 QD1 LEU 15 -0.803 -7.979 7.031 1.00 0.00 Didn't type the following atom: ATOM 12897 QQD LEU 15 0.154 -8.616 8.059 1.00 0.00 Didn't type the following atom: ATOM 12931 QB GLN 17 7.122 -1.171 5.703 1.00 0.00 Didn't type the following atom: ATOM 12932 QG GLN 17 5.157 0.255 5.713 1.00 0.00 Didn't type the following atom: ATOM 12960 QB GLU 19 3.617 -8.005 6.702 1.00 0.00 Didn't type the following atom: ATOM 12981 QB LEU 20 2.786 -3.950 4.144 1.00 0.00 Didn't type the following atom: ATOM 12982 QD1 LEU 20 0.466 -2.483 3.139 1.00 0.00 Didn't type the following atom: ATOM 12983 QD2 LEU 20 3.066 -2.395 1.463 1.00 0.00 Didn't type the following atom: ATOM 12984 QQD LEU 20 1.766 -2.439 2.301 1.00 0.00 Didn't type the following atom: ATOM 12995 QB ALA 21 7.897 -5.061 1.139 1.00 0.00 Didn't type the following atom: ATOM 13039 QG LYS 23 0.971 -8.209 1.701 1.00 0.00 Didn't type the following atom: ATOM 13040 QD LYS 23 1.709 -9.082 3.764 1.00 0.00 Didn't type the following atom: ATOM 13059 QG1 VAL 24 3.371 -4.692 -3.927 1.00 0.00 Didn't type the following atom: ATOM 13060 QG2 VAL 24 1.797 -4.895 -1.350 1.00 0.00 Didn't type the following atom: ATOM 13061 QQG VAL 24 2.584 -4.794 -2.639 1.00 0.00 Didn't type the following atom: ATOM 13084 QG2 THR 26 6.499 -3.692 -2.650 1.00 0.00 Didn't type the following atom: ATOM 13118 QG GLN 28 9.449 -1.482 4.446 1.00 0.00 Didn't type the following atom: ATOM 13151 QB SER 30 8.547 -0.449 -3.635 1.00 0.00 Didn't type the following atom: ATOM 13171 QG1 ILE 31 6.521 -2.326 0.421 1.00 0.00 Didn't type the following atom: ATOM 13172 QG2 ILE 31 4.978 -0.138 2.293 1.00 0.00 Didn't type the following atom: ATOM 13173 QD1 ILE 31 4.840 -1.697 -1.049 1.00 0.00 Didn't type the following atom: ATOM 13208 QB GLN 33 9.421 5.190 -2.512 1.00 0.00 Didn't type the following atom: ATOM 13230 QB LEU 34 4.453 3.030 -1.539 1.00 0.00 Didn't type the following atom: ATOM 13231 QD1 LEU 34 1.574 4.758 -2.238 1.00 0.00 Didn't type the following atom: ATOM 13232 QD2 LEU 34 3.503 3.951 -4.514 1.00 0.00 Didn't type the following atom: ATOM 13233 QQD LEU 34 2.538 4.355 -3.376 1.00 0.00 Didn't type the following atom: ATOM 13250 QG GLU 35 3.057 4.687 4.334 1.00 0.00 Didn't type the following atom: ATOM 13298 QG LYS 38 7.046 6.433 -4.663 1.00 0.00 Didn't type the following atom: ATOM 13316 QG2 THR 39 4.139 5.552 -7.361 1.00 0.00 Didn't type the following atom: ATOM 13340 QG LYS 40 0.186 8.525 -11.196 1.00 0.00 Didn't type the following atom: ATOM 13370 QD ARG 41 -3.357 3.388 -11.625 1.00 0.00 Didn't type the following atom: ATOM 13387 QB PRO 42 3.713 1.933 -7.468 1.00 0.00 Didn't type the following atom: ATOM 13388 QG PRO 42 1.570 1.665 -6.632 1.00 0.00 Didn't type the following atom: ATOM 13389 QD PRO 42 0.509 3.500 -7.577 1.00 0.00 Didn't type the following atom: ATOM 13415 QG ARG 43 5.317 -1.798 -9.509 1.00 0.00 Didn't type the following atom: ATOM 13440 QR PHE 44 4.480 -0.909 -5.373 1.00 0.00 Didn't type the following atom: ATOM 13461 QD1 LEU 45 -4.071 0.974 -7.294 1.00 0.00 Didn't type the following atom: ATOM 13462 QD2 LEU 45 -1.652 2.128 -5.801 1.00 0.00 Didn't type the following atom: ATOM 13463 QQD LEU 45 -2.861 1.551 -6.547 1.00 0.00 Didn't type the following atom: ATOM 13496 QB GLU 47 0.971 -6.052 -5.897 1.00 0.00 Didn't type the following atom: ATOM 13517 QB LEU 48 -0.540 -1.899 -3.724 1.00 0.00 Didn't type the following atom: ATOM 13518 QD1 LEU 48 -1.685 -1.725 -0.378 1.00 0.00 Didn't type the following atom: ATOM 13519 QD2 LEU 48 1.224 -1.688 -1.112 1.00 0.00 Didn't type the following atom: ATOM 13520 QQD LEU 48 -0.231 -1.706 -0.744 1.00 0.00 Didn't type the following atom: ATOM 13531 QB ALA 49 -5.941 -2.835 -5.100 1.00 0.00 Didn't type the following atom: ATOM 13554 QB ALA 51 -0.950 -6.622 -0.655 1.00 0.00 Didn't type the following atom: ATOM 13574 QB LEU 52 -5.292 -3.364 1.371 1.00 0.00 Didn't type the following atom: ATOM 13575 QD1 LEU 52 -4.089 -4.010 4.519 1.00 0.00 Didn't type the following atom: ATOM 13576 QD2 LEU 52 -2.293 -2.775 2.373 1.00 0.00 Didn't type the following atom: ATOM 13577 QQD LEU 52 -3.191 -3.393 3.446 1.00 0.00 Didn't type the following atom: ATOM 13602 QG1 VAL 54 -8.690 -2.110 1.373 1.00 0.00 Didn't type the following atom: ATOM 13603 QG2 VAL 54 -6.832 -1.599 -1.077 1.00 0.00 Didn't type the following atom: ATOM 13604 QQG VAL 54 -7.761 -1.855 0.148 1.00 0.00 Didn't type the following atom: ATOM 13648 QB ASP 57 -11.847 2.919 -6.925 1.00 0.00 Didn't type the following atom: ATOM 13673 QB TRP 58 -10.268 1.893 -2.243 1.00 0.00 Didn't type the following atom: ATOM 13693 QB LEU 59 -4.802 1.554 -4.542 1.00 0.00 Didn't type the following atom: ATOM 13694 QD1 LEU 59 -3.409 -0.521 -3.554 1.00 0.00 Didn't type the following atom: ATOM 13695 QD2 LEU 59 -3.275 1.772 -1.511 1.00 0.00 Didn't type the following atom: ATOM 13696 QQD LEU 59 -3.342 0.625 -2.533 1.00 0.00 Didn't type the following atom: ATOM 13716 QB LEU 60 -7.159 5.965 -7.514 1.00 0.00 Didn't type the following atom: ATOM 13717 QD1 LEU 60 -6.872 4.406 -9.872 1.00 0.00 Didn't type the following atom: ATOM 13718 QD2 LEU 60 -4.181 5.647 -8.929 1.00 0.00 Didn't type the following atom: ATOM 13719 QQD LEU 60 -5.527 5.026 -9.400 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m12.pdb ############========== now at pdbs/nmr/1pra-m12.pdb 1327 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 13894 QD1 ILE 2 0.425 5.448 0.074 1.00 0.00 Didn't type the following atom: ATOM 13943 QB ARG 5 -5.297 4.344 2.294 1.00 0.00 Didn't type the following atom: ATOM 13946 QH1 ARG 5 -5.069 4.097 -0.396 1.00 0.00 Didn't type the following atom: ATOM 13964 QG1 VAL 6 0.292 0.704 2.574 1.00 0.00 Didn't type the following atom: ATOM 13965 QG2 VAL 6 -1.544 2.350 0.740 1.00 0.00 Didn't type the following atom: ATOM 13966 QQG VAL 6 -0.626 1.527 1.657 1.00 0.00 Didn't type the following atom: ATOM 13991 QD LYS 7 2.196 3.377 8.452 1.00 0.00 Didn't type the following atom: ATOM 14028 QB LYS 9 -4.829 -0.569 5.000 1.00 0.00 Didn't type the following atom: ATOM 14029 QG LYS 9 -5.411 -2.716 4.590 1.00 0.00 Didn't type the following atom: ATOM 14030 QD LYS 9 -7.138 -2.522 6.270 1.00 0.00 Didn't type the following atom: ATOM 14057 QB ARG 10 0.016 -0.571 7.928 1.00 0.00 Didn't type the following atom: ATOM 14059 QD ARG 10 1.728 -2.502 5.957 1.00 0.00 Didn't type the following atom: ATOM 14060 QH1 ARG 10 2.030 -1.290 3.231 1.00 0.00 Didn't type the following atom: ATOM 14061 QH2 ARG 10 2.803 1.611 4.491 1.00 0.00 Didn't type the following atom: ATOM 14083 QD1 ILE 11 -0.801 1.837 11.327 1.00 0.00 Didn't type the following atom: ATOM 14102 QG GLN 12 -6.738 -3.717 8.882 1.00 0.00 Didn't type the following atom: ATOM 14123 QB LEU 13 -2.425 -5.979 8.402 1.00 0.00 Didn't type the following atom: ATOM 14124 QD1 LEU 13 -3.418 -5.579 5.672 1.00 0.00 Didn't type the following atom: ATOM 14126 QQD LEU 13 -3.678 -6.944 6.317 1.00 0.00 Didn't type the following atom: ATOM 14154 QB LEU 15 1.628 -6.480 8.462 1.00 0.00 Didn't type the following atom: ATOM 14155 QD1 LEU 15 -0.118 -8.432 7.414 1.00 0.00 Didn't type the following atom: ATOM 14157 QQD LEU 15 0.826 -8.999 8.487 1.00 0.00 Didn't type the following atom: ATOM 14220 QB GLU 19 3.967 -7.496 7.208 1.00 0.00 Didn't type the following atom: ATOM 14241 QB LEU 20 2.309 -4.067 4.358 1.00 0.00 Didn't type the following atom: ATOM 14242 QD1 LEU 20 -0.619 -3.646 4.078 1.00 0.00 Didn't type the following atom: ATOM 14243 QD2 LEU 20 0.947 -3.458 1.454 1.00 0.00 Didn't type the following atom: ATOM 14244 QQD LEU 20 0.163 -3.553 2.766 1.00 0.00 Didn't type the following atom: ATOM 14255 QB ALA 21 7.400 -4.361 1.292 1.00 0.00 Didn't type the following atom: ATOM 14298 QB LYS 23 1.067 -8.998 1.762 1.00 0.00 Didn't type the following atom: ATOM 14300 QD LYS 23 0.348 -9.415 4.158 1.00 0.00 Didn't type the following atom: ATOM 14319 QG1 VAL 24 2.724 -4.875 -3.707 1.00 0.00 Didn't type the following atom: ATOM 14320 QG2 VAL 24 1.762 -4.907 -0.794 1.00 0.00 Didn't type the following atom: ATOM 14321 QQG VAL 24 2.242 -4.891 -2.250 1.00 0.00 Didn't type the following atom: ATOM 14344 QG2 THR 26 5.994 -3.947 -2.804 1.00 0.00 Didn't type the following atom: ATOM 14379 QE2 GLN 28 8.133 -0.694 3.488 1.00 0.00 Didn't type the following atom: ATOM 14411 QB SER 30 7.155 -1.186 -3.289 1.00 0.00 Didn't type the following atom: ATOM 14431 QG1 ILE 31 4.515 -1.522 1.132 1.00 0.00 Didn't type the following atom: ATOM 14432 QG2 ILE 31 5.199 0.406 2.912 1.00 0.00 Didn't type the following atom: ATOM 14433 QD1 ILE 31 5.245 -2.052 -0.951 1.00 0.00 Didn't type the following atom: ATOM 14468 QB GLN 33 9.087 4.356 -3.119 1.00 0.00 Didn't type the following atom: ATOM 14490 QB LEU 34 4.172 3.463 -2.328 1.00 0.00 Didn't type the following atom: ATOM 14491 QD1 LEU 34 2.471 5.151 -4.585 1.00 0.00 Didn't type the following atom: ATOM 14492 QD2 LEU 34 1.481 2.715 -2.964 1.00 0.00 Didn't type the following atom: ATOM 14493 QQD LEU 34 1.976 3.933 -3.774 1.00 0.00 Didn't type the following atom: ATOM 14510 QG GLU 35 4.362 3.494 2.797 1.00 0.00 Didn't type the following atom: ATOM 14525 QB ASN 36 8.091 9.577 0.172 1.00 0.00 Didn't type the following atom: ATOM 14647 QB PRO 42 3.282 1.942 -7.116 1.00 0.00 Didn't type the following atom: ATOM 14648 QG PRO 42 1.102 2.459 -6.626 1.00 0.00 Didn't type the following atom: ATOM 14700 QR PHE 44 4.286 -0.629 -5.228 1.00 0.00 Didn't type the following atom: ATOM 14721 QD1 LEU 45 -1.619 2.629 -6.028 1.00 0.00 Didn't type the following atom: ATOM 14722 QD2 LEU 45 -3.906 2.084 -8.031 1.00 0.00 Didn't type the following atom: ATOM 14723 QQD LEU 45 -2.763 2.355 -7.030 1.00 0.00 Didn't type the following atom: ATOM 14756 QB GLU 47 0.956 -6.279 -5.752 1.00 0.00 Didn't type the following atom: ATOM 14777 QB LEU 48 -0.235 -2.413 -3.178 1.00 0.00 Didn't type the following atom: ATOM 14778 QD1 LEU 48 1.175 -1.319 -0.833 1.00 0.00 Didn't type the following atom: ATOM 14779 QD2 LEU 48 -1.844 -0.842 -1.015 1.00 0.00 Didn't type the following atom: ATOM 14780 QQD LEU 48 -0.334 -1.080 -0.923 1.00 0.00 Didn't type the following atom: ATOM 14791 QB ALA 49 -5.772 -2.830 -4.969 1.00 0.00 Didn't type the following atom: ATOM 14814 QB ALA 51 -1.360 -7.967 -0.701 1.00 0.00 Didn't type the following atom: ATOM 14834 QB LEU 52 -5.535 -3.867 0.895 1.00 0.00 Didn't type the following atom: ATOM 14835 QD1 LEU 52 -3.726 -1.802 1.494 1.00 0.00 Didn't type the following atom: ATOM 14836 QD2 LEU 52 -3.678 -4.144 3.568 1.00 0.00 Didn't type the following atom: ATOM 14837 QQD LEU 52 -3.702 -2.973 2.532 1.00 0.00 Didn't type the following atom: ATOM 14862 QG1 VAL 54 -8.862 -2.123 1.298 1.00 0.00 Didn't type the following atom: ATOM 14863 QG2 VAL 54 -6.992 -1.650 -1.127 1.00 0.00 Didn't type the following atom: ATOM 14864 QQG VAL 54 -7.927 -1.887 0.086 1.00 0.00 Didn't type the following atom: ATOM 14894 QG2 VAL 56 -5.905 -1.780 -8.210 1.00 0.00 Didn't type the following atom: ATOM 14953 QB LEU 59 -4.937 1.782 -4.787 1.00 0.00 Didn't type the following atom: ATOM 14954 QD1 LEU 59 -3.432 -0.317 -3.853 1.00 0.00 Didn't type the following atom: ATOM 14955 QD2 LEU 59 -3.859 1.674 -1.541 1.00 0.00 Didn't type the following atom: ATOM 14956 QQD LEU 59 -3.645 0.678 -2.697 1.00 0.00 Didn't type the following atom: ATOM 14978 QD2 LEU 60 -4.004 5.668 -8.555 1.00 0.00 Didn't type the following atom: ATOM 14979 QQD LEU 60 -5.274 5.214 -9.331 1.00 0.00 Didn't type the following atom: ATOM 15003 QA GLY 62 -8.415 6.647 -0.479 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m13.pdb ############========== now at pdbs/nmr/1pra-m13.pdb 1328 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 15153 QG2 ILE 2 -0.374 6.410 -0.991 1.00 0.00 Didn't type the following atom: ATOM 15154 QD1 ILE 2 -3.068 8.294 -2.341 1.00 0.00 Didn't type the following atom: ATOM 15203 QB ARG 5 -4.547 3.587 1.811 1.00 0.00 Didn't type the following atom: ATOM 15204 QG ARG 5 -6.578 4.860 1.653 1.00 0.00 Didn't type the following atom: ATOM 15205 QD ARG 5 -4.987 6.675 1.546 1.00 0.00 Didn't type the following atom: ATOM 15206 QH1 ARG 5 -3.647 4.924 -1.180 1.00 0.00 Didn't type the following atom: ATOM 15207 QH2 ARG 5 -5.543 6.667 -3.011 1.00 0.00 Didn't type the following atom: ATOM 15224 QG1 VAL 6 1.241 1.128 3.409 1.00 0.00 Didn't type the following atom: ATOM 15225 QG2 VAL 6 -0.206 2.805 1.265 1.00 0.00 Didn't type the following atom: ATOM 15226 QQG VAL 6 0.517 1.967 2.337 1.00 0.00 Didn't type the following atom: ATOM 15250 QG LYS 7 0.368 3.307 9.742 1.00 0.00 Didn't type the following atom: ATOM 15288 QB LYS 9 -4.858 -0.460 4.790 1.00 0.00 Didn't type the following atom: ATOM 15289 QG LYS 9 -5.621 -2.702 4.741 1.00 0.00 Didn't type the following atom: ATOM 15317 QB ARG 10 -0.278 -0.749 7.269 1.00 0.00 Didn't type the following atom: ATOM 15318 QG ARG 10 0.716 -2.379 8.776 1.00 0.00 Didn't type the following atom: ATOM 15319 QD ARG 10 2.427 -2.057 7.225 1.00 0.00 Didn't type the following atom: ATOM 15362 QG GLN 12 -7.078 -3.559 8.447 1.00 0.00 Didn't type the following atom: ATOM 15383 QB LEU 13 -2.754 -5.572 8.107 1.00 0.00 Didn't type the following atom: ATOM 15414 QB LEU 15 1.366 -6.165 8.100 1.00 0.00 Didn't type the following atom: ATOM 15451 QB GLN 17 7.151 -0.959 5.719 1.00 0.00 Didn't type the following atom: ATOM 15452 QG GLN 17 5.092 0.355 5.827 1.00 0.00 Didn't type the following atom: ATOM 15480 QB GLU 19 4.098 -7.272 6.942 1.00 0.00 Didn't type the following atom: ATOM 15501 QB LEU 20 3.161 -3.670 3.819 1.00 0.00 Didn't type the following atom: ATOM 15502 QD1 LEU 20 0.735 -2.230 3.743 1.00 0.00 Didn't type the following atom: ATOM 15503 QD2 LEU 20 1.338 -3.728 1.084 1.00 0.00 Didn't type the following atom: ATOM 15504 QQD LEU 20 1.035 -2.979 2.413 1.00 0.00 Didn't type the following atom: ATOM 15515 QB ALA 21 8.080 -4.910 1.117 1.00 0.00 Didn't type the following atom: ATOM 15559 QG LYS 23 2.302 -8.504 2.303 1.00 0.00 Didn't type the following atom: ATOM 15560 QD LYS 23 0.007 -7.859 1.969 1.00 0.00 Didn't type the following atom: ATOM 15562 QZ LYS 23 -1.361 -6.991 4.197 1.00 0.00 Didn't type the following atom: ATOM 15579 QG1 VAL 24 3.420 -4.920 -3.985 1.00 0.00 Didn't type the following atom: ATOM 15580 QG2 VAL 24 1.789 -5.230 -1.432 1.00 0.00 Didn't type the following atom: ATOM 15581 QQG VAL 24 2.605 -5.075 -2.708 1.00 0.00 Didn't type the following atom: ATOM 15604 QG2 THR 26 6.397 -4.063 -2.598 1.00 0.00 Didn't type the following atom: ATOM 15671 QB SER 30 7.553 -1.181 -3.472 1.00 0.00 Didn't type the following atom: ATOM 15691 QG1 ILE 31 6.392 -2.489 0.932 1.00 0.00 Didn't type the following atom: ATOM 15692 QG2 ILE 31 4.553 -0.384 2.555 1.00 0.00 Didn't type the following atom: ATOM 15693 QD1 ILE 31 4.629 -2.253 -0.572 1.00 0.00 Didn't type the following atom: ATOM 15709 QB GLU 32 9.736 3.271 2.029 1.00 0.00 Didn't type the following atom: ATOM 15710 QG GLU 32 9.355 5.732 2.190 1.00 0.00 Didn't type the following atom: ATOM 15729 QG GLN 33 7.087 3.650 -3.316 1.00 0.00 Didn't type the following atom: ATOM 15750 QB LEU 34 3.633 2.440 -1.692 1.00 0.00 Didn't type the following atom: ATOM 15751 QD1 LEU 34 1.320 4.156 -3.422 1.00 0.00 Didn't type the following atom: ATOM 15752 QD2 LEU 34 1.155 1.231 -2.358 1.00 0.00 Didn't type the following atom: ATOM 15753 QQD LEU 34 1.237 2.693 -2.890 1.00 0.00 Didn't type the following atom: ATOM 15770 QG GLU 35 2.826 3.664 4.232 1.00 0.00 Didn't type the following atom: ATOM 15786 QD2 ASN 36 7.501 8.932 -0.431 1.00 0.00 Didn't type the following atom: ATOM 15860 QG LYS 40 2.843 8.321 -11.701 1.00 0.00 Didn't type the following atom: ATOM 15907 QB PRO 42 3.481 1.670 -7.228 1.00 0.00 Didn't type the following atom: ATOM 15908 QG PRO 42 1.409 2.211 -6.399 1.00 0.00 Didn't type the following atom: ATOM 15960 QR PHE 44 4.422 -0.888 -5.761 1.00 0.00 Didn't type the following atom: ATOM 15981 QD1 LEU 45 -2.572 2.347 -9.653 1.00 0.00 Didn't type the following atom: ATOM 15982 QD2 LEU 45 -2.835 1.824 -6.623 1.00 0.00 Didn't type the following atom: ATOM 15983 QQD LEU 45 -2.704 2.086 -8.138 1.00 0.00 Didn't type the following atom: ATOM 16016 QB GLU 47 0.987 -6.106 -5.955 1.00 0.00 Didn't type the following atom: ATOM 16037 QB LEU 48 -0.861 -1.927 -3.819 1.00 0.00 Didn't type the following atom: ATOM 16038 QD1 LEU 48 -1.581 -2.133 -0.394 1.00 0.00 Didn't type the following atom: ATOM 16039 QD2 LEU 48 1.230 -1.761 -1.473 1.00 0.00 Didn't type the following atom: ATOM 16040 QQD LEU 48 -0.176 -1.947 -0.933 1.00 0.00 Didn't type the following atom: ATOM 16051 QB ALA 49 -6.044 -3.205 -5.072 1.00 0.00 Didn't type the following atom: ATOM 16074 QB ALA 51 -0.574 -6.988 -0.919 1.00 0.00 Didn't type the following atom: ATOM 16094 QB LEU 52 -4.741 -3.285 1.207 1.00 0.00 Didn't type the following atom: ATOM 16095 QD1 LEU 52 -3.303 -1.057 2.110 1.00 0.00 Didn't type the following atom: ATOM 16096 QD2 LEU 52 -2.697 -3.525 3.989 1.00 0.00 Didn't type the following atom: ATOM 16097 QQD LEU 52 -3.000 -2.292 3.050 1.00 0.00 Didn't type the following atom: ATOM 16122 QG1 VAL 54 -8.829 -1.753 1.647 1.00 0.00 Didn't type the following atom: ATOM 16123 QG2 VAL 54 -6.807 -1.734 -0.698 1.00 0.00 Didn't type the following atom: ATOM 16124 QQG VAL 54 -7.818 -1.744 0.474 1.00 0.00 Didn't type the following atom: ATOM 16193 QB TRP 58 -10.603 2.208 -2.193 1.00 0.00 Didn't type the following atom: ATOM 16213 QB LEU 59 -5.054 1.400 -4.153 1.00 0.00 Didn't type the following atom: ATOM 16214 QD1 LEU 59 -3.931 -0.706 -2.786 1.00 0.00 Didn't type the following atom: ATOM 16215 QD2 LEU 59 -3.877 1.760 -0.961 1.00 0.00 Didn't type the following atom: ATOM 16216 QQD LEU 59 -3.904 0.528 -1.874 1.00 0.00 Didn't type the following atom: ATOM 16236 QB LEU 60 -7.009 5.555 -7.752 1.00 0.00 Didn't type the following atom: ATOM 16238 QD2 LEU 60 -4.180 4.962 -9.204 1.00 0.00 Didn't type the following atom: ATOM 16278 QG2 THR 63 -7.292 8.762 0.653 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m14.pdb ############========== now at pdbs/nmr/1pra-m14.pdb 1329 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 Didn't type the following atom: ATOM 16412 QG1 ILE 2 -1.473 5.445 -0.842 1.00 0.00 Didn't type the following atom: ATOM 16413 QG2 ILE 2 -0.165 8.306 -1.251 1.00 0.00 Didn't type the following atom: ATOM 16414 QD1 ILE 2 -2.229 5.622 -3.009 1.00 0.00 Didn't type the following atom: ATOM 16463 QB ARG 5 -4.779 5.003 1.907 1.00 0.00 Didn't type the following atom: ATOM 16467 QH2 ARG 5 -5.845 6.605 -2.783 1.00 0.00 Didn't type the following atom: ATOM 16484 QG1 VAL 6 0.695 1.196 2.677 1.00 0.00 Didn't type the following atom: ATOM 16485 QG2 VAL 6 -0.858 2.854 0.616 1.00 0.00 Didn't type the following atom: ATOM 16486 QQG VAL 6 -0.081 2.025 1.646 1.00 0.00 Didn't type the following atom: ATOM 16511 QD LYS 7 0.050 2.168 9.948 1.00 0.00 Didn't type the following atom: ATOM 16548 QB LYS 9 -4.767 -0.990 4.466 1.00 0.00 Didn't type the following atom: ATOM 16550 QD LYS 9 -6.739 -3.176 4.797 1.00 0.00 Didn't type the following atom: ATOM 16577 QB ARG 10 -0.338 -0.829 7.550 1.00 0.00 Didn't type the following atom: ATOM 16578 QG ARG 10 0.933 -2.781 8.146 1.00 0.00 Didn't type the following atom: ATOM 16579 QD ARG 10 1.382 -3.024 5.884 1.00 0.00 Didn't type the following atom: ATOM 16580 QH1 ARG 10 1.435 -1.249 3.332 1.00 0.00 Didn't type the following atom: ATOM 16581 QH2 ARG 10 3.198 1.056 4.759 1.00 0.00 Didn't type the following atom: ATOM 16621 QB GLN 12 -7.545 -2.755 8.943 1.00 0.00 Didn't type the following atom: ATOM 16643 QB LEU 13 -3.248 -5.999 7.602 1.00 0.00 Didn't type the following atom: ATOM 16674 QB LEU 15 1.014 -6.566 7.500 1.00 0.00 Didn't type the following atom: ATOM 16675 QD1 LEU 15 -0.052 -8.686 6.058 1.00 0.00 Didn't type the following atom: ATOM 16677 QQD LEU 15 0.090 -9.090 7.548 1.00 0.00 Didn't type the following atom: ATOM 16712 QG GLN 17 5.188 0.004 5.352 1.00 0.00 Didn't type the following atom: ATOM 16740 QB GLU 19 3.809 -8.215 6.811 1.00 0.00 Didn't type the following atom: ATOM 16761 QB LEU 20 2.816 -4.528 4.083 1.00 0.00 Didn't type the following atom: ATOM 16762 QD1 LEU 20 3.262 -3.429 1.077 1.00 0.00 Didn't type the following atom: ATOM 16763 QD2 LEU 20 0.749 -5.276 1.492 1.00 0.00 Didn't type the following atom: ATOM 16764 QQD LEU 20 2.006 -4.353 1.285 1.00 0.00 Didn't type the following atom: ATOM 16775 QB ALA 21 8.241 -5.168 1.488 1.00 0.00 Didn't type the following atom: ATOM 16794 QG GLN 22 7.107 -9.751 3.420 1.00 0.00 Didn't type the following atom: ATOM 16818 QB LYS 23 1.799 -8.898 1.226 1.00 0.00 Didn't type the following atom: ATOM 16820 QD LYS 23 1.241 -9.600 3.694 1.00 0.00 Didn't type the following atom: ATOM 16839 QG1 VAL 24 3.671 -5.069 -4.181 1.00 0.00 Didn't type the following atom: ATOM 16840 QG2 VAL 24 1.898 -5.311 -1.716 1.00 0.00 Didn't type the following atom: ATOM 16841 QQG VAL 24 2.784 -5.190 -2.949 1.00 0.00 Didn't type the following atom: ATOM 16864 QG2 THR 26 6.694 -4.074 -2.712 1.00 0.00 Didn't type the following atom: ATOM 16931 QB SER 30 8.006 -1.243 -3.355 1.00 0.00 Didn't type the following atom: ATOM 16951 QG1 ILE 31 6.617 -2.473 0.927 1.00 0.00 Didn't type the following atom: ATOM 16952 QG2 ILE 31 4.209 -0.564 2.051 1.00 0.00 Didn't type the following atom: ATOM 16953 QD1 ILE 31 5.173 -2.396 -0.914 1.00 0.00 Didn't type the following atom: ATOM 16970 QG GLU 32 9.066 5.812 2.026 1.00 0.00 Didn't type the following atom: ATOM 16989 QG GLN 33 7.586 3.329 -3.243 1.00 0.00 Didn't type the following atom: ATOM 17010 QB LEU 34 3.807 2.347 -2.251 1.00 0.00 Didn't type the following atom: ATOM 17011 QD1 LEU 34 1.606 3.986 -4.231 1.00 0.00 Didn't type the following atom: ATOM 17012 QD2 LEU 34 1.511 1.029 -3.349 1.00 0.00 Didn't type the following atom: ATOM 17013 QQD LEU 34 1.559 2.508 -3.790 1.00 0.00 Didn't type the following atom: ATOM 17030 QG GLU 35 2.229 4.210 3.700 1.00 0.00 Didn't type the following atom: ATOM 17046 QD2 ASN 36 7.168 8.721 -0.855 1.00 0.00 Didn't type the following atom: ATOM 17096 QG2 THR 39 4.164 5.718 -7.560 1.00 0.00 Didn't type the following atom: ATOM 17167 QB PRO 42 3.023 2.112 -7.378 1.00 0.00 Didn't type the following atom: ATOM 17168 QG PRO 42 0.881 2.852 -7.057 1.00 0.00 Didn't type the following atom: ATOM 17195 QG ARG 43 4.974 -1.890 -9.731 1.00 0.00 Didn't type the following atom: ATOM 17219 QB PHE 44 3.210 -3.663 -6.551 1.00 0.00 Didn't type the following atom: ATOM 17220 QR PHE 44 4.807 -0.779 -5.908 1.00 0.00 Didn't type the following atom: ATOM 17241 QD1 LEU 45 -1.462 2.736 -5.940 1.00 0.00 Didn't type the following atom: ATOM 17242 QD2 LEU 45 -3.674 2.676 -8.132 1.00 0.00 Didn't type the following atom: ATOM 17243 QQD LEU 45 -2.568 2.707 -7.036 1.00 0.00 Didn't type the following atom: ATOM 17276 QB GLU 47 1.026 -6.022 -5.580 1.00 0.00 Didn't type the following atom: ATOM 17297 QB LEU 48 0.248 -1.850 -3.094 1.00 0.00 Didn't type the following atom: ATOM 17298 QD1 LEU 48 1.795 -1.050 -0.626 1.00 0.00 Didn't type the following atom: ATOM 17299 QD2 LEU 48 -1.191 -0.104 -0.888 1.00 0.00 Didn't type the following atom: ATOM 17300 QQD LEU 48 0.302 -0.577 -0.757 1.00 0.00 Didn't type the following atom: ATOM 17311 QB ALA 49 -5.565 -2.310 -4.170 1.00 0.00 Didn't type the following atom: ATOM 17334 QB ALA 51 -0.547 -6.869 -0.368 1.00 0.00 Didn't type the following atom: ATOM 17354 QB LEU 52 -4.298 -2.843 1.872 1.00 0.00 Didn't type the following atom: ATOM 17355 QD1 LEU 52 -2.169 -3.233 4.647 1.00 0.00 Didn't type the following atom: ATOM 17356 QD2 LEU 52 -1.193 -2.159 2.004 1.00 0.00 Didn't type the following atom: ATOM 17357 QQD LEU 52 -1.681 -2.696 3.326 1.00 0.00 Didn't type the following atom: ATOM 17382 QG1 VAL 54 -8.747 -0.895 1.884 1.00 0.00 Didn't type the following atom: ATOM 17383 QG2 VAL 54 -6.409 -1.042 -0.231 1.00 0.00 Didn't type the following atom: ATOM 17384 QQG VAL 54 -7.578 -0.969 0.827 1.00 0.00 Didn't type the following atom: ATOM 17473 QB LEU 59 -4.960 2.248 -4.916 1.00 0.00 Didn't type the following atom: ATOM 17474 QD1 LEU 59 -3.319 0.156 -3.917 1.00 0.00 Didn't type the following atom: ATOM 17475 QD2 LEU 59 -3.316 2.516 -1.926 1.00 0.00 Didn't type the following atom: ATOM 17476 QQD LEU 59 -3.318 1.335 -2.922 1.00 0.00 Didn't type the following atom: ATOM 17498 QD2 LEU 60 -4.828 5.720 -8.546 1.00 0.00 Didn't type the following atom: ATOM 17499 QQD LEU 60 -6.138 5.359 -9.321 1.00 0.00 Didn't type the following atom: ATOM 17523 QA GLY 62 -8.714 6.241 -0.413 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m15.pdb ############========== now at pdbs/nmr/1pra-m15.pdb 1330 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 Didn't type the following atom: ATOM 17673 QG2 ILE 2 -0.978 3.992 -1.462 1.00 0.00 Didn't type the following atom: ATOM 17674 QD1 ILE 2 0.074 8.070 -3.007 1.00 0.00 Didn't type the following atom: ATOM 17723 QB ARG 5 -4.278 3.839 1.136 1.00 0.00 Didn't type the following atom: ATOM 17725 QD ARG 5 -5.399 5.162 -0.760 1.00 0.00 Didn't type the following atom: ATOM 17744 QG1 VAL 6 1.277 0.847 3.033 1.00 0.00 Didn't type the following atom: ATOM 17745 QG2 VAL 6 -0.362 1.360 0.563 1.00 0.00 Didn't type the following atom: ATOM 17746 QQG VAL 6 0.457 1.104 1.798 1.00 0.00 Didn't type the following atom: ATOM 17769 QB LYS 7 0.028 4.179 6.876 1.00 0.00 Didn't type the following atom: ATOM 17808 QB LYS 9 -4.580 -1.055 4.493 1.00 0.00 Didn't type the following atom: ATOM 17809 QG LYS 9 -6.730 -1.472 4.028 1.00 0.00 Didn't type the following atom: ATOM 17810 QD LYS 9 -6.594 -3.163 5.849 1.00 0.00 Didn't type the following atom: ATOM 17811 QE LYS 9 -7.920 -3.713 3.820 1.00 0.00 Didn't type the following atom: ATOM 17837 QB ARG 10 -0.080 -1.073 7.623 1.00 0.00 Didn't type the following atom: ATOM 17838 QG ARG 10 0.709 -3.257 6.817 1.00 0.00 Didn't type the following atom: ATOM 17839 QD ARG 10 2.696 -2.544 7.565 1.00 0.00 Didn't type the following atom: ATOM 17840 QH1 ARG 10 2.442 -1.415 4.336 1.00 0.00 Didn't type the following atom: ATOM 17841 QH2 ARG 10 3.160 1.549 5.384 1.00 0.00 Didn't type the following atom: ATOM 17863 QD1 ILE 11 -0.829 1.505 10.677 1.00 0.00 Didn't type the following atom: ATOM 17881 QB GLN 12 -7.213 -2.945 9.188 1.00 0.00 Didn't type the following atom: ATOM 17903 QB LEU 13 -2.856 -6.024 7.927 1.00 0.00 Didn't type the following atom: ATOM 17934 QB LEU 15 1.326 -6.809 8.140 1.00 0.00 Didn't type the following atom: ATOM 17935 QD1 LEU 15 0.151 -9.015 6.916 1.00 0.00 Didn't type the following atom: ATOM 17937 QQD LEU 15 0.364 -9.299 8.438 1.00 0.00 Didn't type the following atom: ATOM 17972 QG GLN 17 5.216 0.060 5.985 1.00 0.00 Didn't type the following atom: ATOM 18000 QB GLU 19 3.928 -7.899 7.105 1.00 0.00 Didn't type the following atom: ATOM 18021 QB LEU 20 2.718 -4.296 4.612 1.00 0.00 Didn't type the following atom: ATOM 18022 QD1 LEU 20 0.189 -3.223 3.372 1.00 0.00 Didn't type the following atom: ATOM 18023 QD2 LEU 20 2.930 -2.579 1.964 1.00 0.00 Didn't type the following atom: ATOM 18024 QQD LEU 20 1.561 -2.901 2.668 1.00 0.00 Didn't type the following atom: ATOM 18035 QB ALA 21 7.829 -4.809 1.540 1.00 0.00 Didn't type the following atom: ATOM 18078 QB LYS 23 1.093 -8.679 1.346 1.00 0.00 Didn't type the following atom: ATOM 18079 QG LYS 23 1.749 -9.558 3.423 1.00 0.00 Didn't type the following atom: ATOM 18099 QG1 VAL 24 3.445 -4.728 -3.758 1.00 0.00 Didn't type the following atom: ATOM 18100 QG2 VAL 24 2.077 -4.800 -1.029 1.00 0.00 Didn't type the following atom: ATOM 18101 QQG VAL 24 2.761 -4.765 -2.393 1.00 0.00 Didn't type the following atom: ATOM 18124 QG2 THR 26 6.606 -4.066 -2.736 1.00 0.00 Didn't type the following atom: ATOM 18158 QG GLN 28 9.065 -1.527 4.228 1.00 0.00 Didn't type the following atom: ATOM 18178 QG GLN 29 12.037 -0.580 -2.293 1.00 0.00 Didn't type the following atom: ATOM 18191 QB SER 30 7.873 -0.957 -3.433 1.00 0.00 Didn't type the following atom: ATOM 18211 QG1 ILE 31 4.699 -1.749 0.697 1.00 0.00 Didn't type the following atom: ATOM 18212 QG2 ILE 31 4.511 0.484 2.375 1.00 0.00 Didn't type the following atom: ATOM 18213 QD1 ILE 31 6.187 -2.365 -0.873 1.00 0.00 Didn't type the following atom: ATOM 18249 QG GLN 33 7.466 5.110 -3.961 1.00 0.00 Didn't type the following atom: ATOM 18270 QB LEU 34 4.101 3.392 -2.313 1.00 0.00 Didn't type the following atom: ATOM 18271 QD1 LEU 34 2.676 5.278 -4.627 1.00 0.00 Didn't type the following atom: ATOM 18272 QD2 LEU 34 1.612 2.622 -3.354 1.00 0.00 Didn't type the following atom: ATOM 18273 QQD LEU 34 2.144 3.950 -3.990 1.00 0.00 Didn't type the following atom: ATOM 18290 QG GLU 35 3.514 3.859 3.473 1.00 0.00 Didn't type the following atom: ATOM 18338 QG LYS 38 7.735 8.243 -4.270 1.00 0.00 Didn't type the following atom: ATOM 18356 QG2 THR 39 3.617 6.272 -6.987 1.00 0.00 Didn't type the following atom: ATOM 18409 QG ARG 41 -1.856 4.941 -10.559 1.00 0.00 Didn't type the following atom: ATOM 18427 QB PRO 42 2.806 2.231 -6.914 1.00 0.00 Didn't type the following atom: ATOM 18428 QG PRO 42 0.571 2.540 -6.440 1.00 0.00 Didn't type the following atom: ATOM 18480 QR PHE 44 4.021 -0.608 -4.992 1.00 0.00 Didn't type the following atom: ATOM 18501 QD1 LEU 45 -1.990 2.618 -5.703 1.00 0.00 Didn't type the following atom: ATOM 18502 QD2 LEU 45 -4.175 2.372 -7.879 1.00 0.00 Didn't type the following atom: ATOM 18503 QQD LEU 45 -3.082 2.495 -6.791 1.00 0.00 Didn't type the following atom: ATOM 18536 QB GLU 47 0.988 -6.031 -5.842 1.00 0.00 Didn't type the following atom: ATOM 18557 QB LEU 48 -0.136 -2.380 -3.180 1.00 0.00 Didn't type the following atom: ATOM 18558 QD1 LEU 48 1.113 -1.892 -0.348 1.00 0.00 Didn't type the following atom: ATOM 18559 QD2 LEU 48 -1.422 -0.301 -1.441 1.00 0.00 Didn't type the following atom: ATOM 18560 QQD LEU 48 -0.154 -1.097 -0.894 1.00 0.00 Didn't type the following atom: ATOM 18571 QB ALA 49 -5.852 -3.047 -4.604 1.00 0.00 Didn't type the following atom: ATOM 18594 QB ALA 51 -0.787 -7.225 -0.558 1.00 0.00 Didn't type the following atom: ATOM 18614 QB LEU 52 -4.754 -3.714 1.743 1.00 0.00 Didn't type the following atom: ATOM 18615 QD1 LEU 52 -2.764 -1.665 1.851 1.00 0.00 Didn't type the following atom: ATOM 18616 QD2 LEU 52 -2.504 -3.876 4.120 1.00 0.00 Didn't type the following atom: ATOM 18617 QQD LEU 52 -2.634 -2.770 2.985 1.00 0.00 Didn't type the following atom: ATOM 18642 QG1 VAL 54 -8.165 -1.855 1.903 1.00 0.00 Didn't type the following atom: ATOM 18643 QG2 VAL 54 -6.546 -1.592 -0.716 1.00 0.00 Didn't type the following atom: ATOM 18644 QQG VAL 54 -7.355 -1.723 0.593 1.00 0.00 Didn't type the following atom: ATOM 18713 QB TRP 58 -10.949 2.047 -2.192 1.00 0.00 Didn't type the following atom: ATOM 18733 QB LEU 59 -5.413 1.926 -4.715 1.00 0.00 Didn't type the following atom: ATOM 18734 QD1 LEU 59 -3.931 -0.063 -3.514 1.00 0.00 Didn't type the following atom: ATOM 18735 QD2 LEU 59 -4.053 2.363 -1.628 1.00 0.00 Didn't type the following atom: ATOM 18736 QQD LEU 59 -3.992 1.150 -2.570 1.00 0.00 Didn't type the following atom: ATOM 18758 QD2 LEU 60 -5.084 5.305 -9.449 1.00 0.00 Didn't type the following atom: ATOM 18759 QQD LEU 60 -6.468 4.678 -9.777 1.00 0.00 Didn't type the following atom: ATOM 18783 QA GLY 62 -8.928 6.614 -1.003 1.00 0.00 Didn't type the following atom: ATOM 18798 QG2 THR 63 -10.511 6.980 3.265 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m16.pdb ############========== now at pdbs/nmr/1pra-m16.pdb 1331 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 18932 QG1 ILE 2 -2.448 7.689 -2.711 1.00 0.00 Didn't type the following atom: ATOM 18933 QG2 ILE 2 -1.197 5.138 -1.676 1.00 0.00 Didn't type the following atom: ATOM 18983 QB ARG 5 -5.266 4.565 1.883 1.00 0.00 Didn't type the following atom: ATOM 18985 QD ARG 5 -5.865 6.091 0.010 1.00 0.00 Didn't type the following atom: ATOM 19004 QG1 VAL 6 0.267 1.015 2.628 1.00 0.00 Didn't type the following atom: ATOM 19005 QG2 VAL 6 -1.598 2.433 0.624 1.00 0.00 Didn't type the following atom: ATOM 19006 QQG VAL 6 -0.666 1.724 1.626 1.00 0.00 Didn't type the following atom: ATOM 19068 QB LYS 9 -5.246 -0.117 4.675 1.00 0.00 Didn't type the following atom: ATOM 19069 QG LYS 9 -5.629 -2.422 4.416 1.00 0.00 Didn't type the following atom: ATOM 19070 QD LYS 9 -7.868 -1.428 4.535 1.00 0.00 Didn't type the following atom: ATOM 19071 QE LYS 9 -7.600 -3.932 4.516 1.00 0.00 Didn't type the following atom: ATOM 19097 QB ARG 10 -0.512 -0.624 7.627 1.00 0.00 Didn't type the following atom: ATOM 19098 QG ARG 10 0.775 -2.610 8.151 1.00 0.00 Didn't type the following atom: ATOM 19099 QD ARG 10 1.210 -2.753 5.893 1.00 0.00 Didn't type the following atom: ATOM 19100 QH1 ARG 10 1.791 -1.464 3.287 1.00 0.00 Didn't type the following atom: ATOM 19101 QH2 ARG 10 2.683 1.366 4.606 1.00 0.00 Didn't type the following atom: ATOM 19123 QD1 ILE 11 -1.126 1.447 11.465 1.00 0.00 Didn't type the following atom: ATOM 19142 QG GLN 12 -7.579 -3.504 8.349 1.00 0.00 Didn't type the following atom: ATOM 19163 QB LEU 13 -3.309 -5.701 7.803 1.00 0.00 Didn't type the following atom: ATOM 19194 QB LEU 15 0.820 -6.690 7.881 1.00 0.00 Didn't type the following atom: ATOM 19195 QD1 LEU 15 -0.350 -8.892 6.606 1.00 0.00 Didn't type the following atom: ATOM 19197 QQD LEU 15 -0.124 -9.205 8.113 1.00 0.00 Didn't type the following atom: ATOM 19231 QB GLN 17 6.661 -1.279 5.891 1.00 0.00 Didn't type the following atom: ATOM 19232 QG GLN 17 4.581 -0.097 5.642 1.00 0.00 Didn't type the following atom: ATOM 19260 QB GLU 19 3.485 -8.399 6.826 1.00 0.00 Didn't type the following atom: ATOM 19281 QB LEU 20 2.587 -4.475 3.832 1.00 0.00 Didn't type the following atom: ATOM 19282 QD1 LEU 20 -0.380 -4.827 4.160 1.00 0.00 Didn't type the following atom: ATOM 19283 QD2 LEU 20 0.798 -3.900 1.374 1.00 0.00 Didn't type the following atom: ATOM 19284 QQD LEU 20 0.210 -4.363 2.767 1.00 0.00 Didn't type the following atom: ATOM 19295 QB ALA 21 7.896 -5.093 1.656 1.00 0.00 Didn't type the following atom: ATOM 19314 QG GLN 22 5.814 -10.354 3.158 1.00 0.00 Didn't type the following atom: ATOM 19338 QB LYS 23 1.278 -9.014 1.033 1.00 0.00 Didn't type the following atom: ATOM 19359 QG1 VAL 24 3.718 -5.355 -4.500 1.00 0.00 Didn't type the following atom: ATOM 19360 QG2 VAL 24 1.994 -5.200 -1.961 1.00 0.00 Didn't type the following atom: ATOM 19361 QQG VAL 24 2.856 -5.277 -3.229 1.00 0.00 Didn't type the following atom: ATOM 19384 QG2 THR 26 6.682 -4.174 -3.052 1.00 0.00 Didn't type the following atom: ATOM 19438 QG GLN 29 12.760 -0.817 -1.665 1.00 0.00 Didn't type the following atom: ATOM 19451 QB SER 30 8.778 -0.982 -3.469 1.00 0.00 Didn't type the following atom: ATOM 19471 QG1 ILE 31 6.491 -2.536 0.696 1.00 0.00 Didn't type the following atom: ATOM 19472 QG2 ILE 31 4.621 -0.256 2.093 1.00 0.00 Didn't type the following atom: ATOM 19473 QD1 ILE 31 4.884 -2.166 -0.923 1.00 0.00 Didn't type the following atom: ATOM 19509 QG GLN 33 8.477 4.015 -3.685 1.00 0.00 Didn't type the following atom: ATOM 19530 QB LEU 34 4.649 2.783 -1.939 1.00 0.00 Didn't type the following atom: ATOM 19531 QD1 LEU 34 1.892 4.601 -3.080 1.00 0.00 Didn't type the following atom: ATOM 19532 QD2 LEU 34 3.981 3.301 -5.006 1.00 0.00 Didn't type the following atom: ATOM 19533 QQD LEU 34 2.937 3.951 -4.043 1.00 0.00 Didn't type the following atom: ATOM 19550 QG GLU 35 2.527 4.715 2.783 1.00 0.00 Didn't type the following atom: ATOM 19565 QB ASN 36 8.099 8.804 -0.377 1.00 0.00 Didn't type the following atom: ATOM 19598 QG LYS 38 7.773 8.804 -3.416 1.00 0.00 Didn't type the following atom: ATOM 19616 QG2 THR 39 4.098 5.926 -7.719 1.00 0.00 Didn't type the following atom: ATOM 19688 QG PRO 42 1.381 2.428 -6.718 1.00 0.00 Didn't type the following atom: ATOM 19740 QR PHE 44 4.777 -0.843 -5.839 1.00 0.00 Didn't type the following atom: ATOM 19760 QB LEU 45 -1.396 0.844 -8.529 1.00 0.00 Didn't type the following atom: ATOM 19761 QD1 LEU 45 -1.570 2.702 -5.740 1.00 0.00 Didn't type the following atom: ATOM 19762 QD2 LEU 45 -3.486 2.690 -8.122 1.00 0.00 Didn't type the following atom: ATOM 19763 QQD LEU 45 -2.528 2.696 -6.931 1.00 0.00 Didn't type the following atom: ATOM 19796 QB GLU 47 1.002 -6.152 -6.036 1.00 0.00 Didn't type the following atom: ATOM 19817 QB LEU 48 -0.006 -1.736 -3.494 1.00 0.00 Didn't type the following atom: ATOM 19818 QD1 LEU 48 -1.156 -1.402 -0.314 1.00 0.00 Didn't type the following atom: ATOM 19819 QD2 LEU 48 1.804 -2.109 -0.826 1.00 0.00 Didn't type the following atom: ATOM 19820 QQD LEU 48 0.324 -1.756 -0.570 1.00 0.00 Didn't type the following atom: ATOM 19831 QB ALA 49 -5.421 -2.168 -4.314 1.00 0.00 Didn't type the following atom: ATOM 19854 QB ALA 51 -0.486 -7.178 -0.761 1.00 0.00 Didn't type the following atom: ATOM 19874 QB LEU 52 -4.283 -3.383 1.395 1.00 0.00 Didn't type the following atom: ATOM 19875 QD1 LEU 52 -2.474 -1.299 2.259 1.00 0.00 Didn't type the following atom: ATOM 19876 QD2 LEU 52 -3.192 -3.389 4.539 1.00 0.00 Didn't type the following atom: ATOM 19877 QQD LEU 52 -2.834 -2.345 3.399 1.00 0.00 Didn't type the following atom: ATOM 19902 QG1 VAL 54 -9.169 -1.458 1.591 1.00 0.00 Didn't type the following atom: ATOM 19903 QG2 VAL 54 -6.487 -1.775 -0.005 1.00 0.00 Didn't type the following atom: ATOM 19904 QQG VAL 54 -7.829 -1.616 0.793 1.00 0.00 Didn't type the following atom: ATOM 19933 QG1 VAL 56 -6.288 1.446 -8.995 1.00 0.00 Didn't type the following atom: ATOM 19934 QG2 VAL 56 -5.529 -1.305 -7.765 1.00 0.00 Didn't type the following atom: ATOM 19935 QQG VAL 56 -5.908 0.071 -8.380 1.00 0.00 Didn't type the following atom: ATOM 19993 QB LEU 59 -4.906 2.532 -4.287 1.00 0.00 Didn't type the following atom: ATOM 19994 QD1 LEU 59 -2.913 0.612 -3.606 1.00 0.00 Didn't type the following atom: ATOM 19995 QD2 LEU 59 -4.052 1.725 -1.028 1.00 0.00 Didn't type the following atom: ATOM 19996 QQD LEU 59 -3.482 1.168 -2.316 1.00 0.00 Didn't type the following atom: ATOM 20016 QB LEU 60 -7.416 6.913 -6.730 1.00 0.00 Didn't type the following atom: ATOM 20018 QD2 LEU 60 -4.159 5.552 -7.049 1.00 0.00 Didn't type the following atom: ATOM 20019 QQD LEU 60 -4.883 6.487 -8.027 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m17.pdb ############========== now at pdbs/nmr/1pra-m17.pdb 1332 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 Didn't type the following atom: ATOM 20192 QG1 ILE 2 1.198 7.211 -0.877 1.00 0.00 Didn't type the following atom: ATOM 20193 QG2 ILE 2 1.154 9.866 0.227 1.00 0.00 Didn't type the following atom: ATOM 20194 QD1 ILE 2 -0.630 5.825 -1.180 1.00 0.00 Didn't type the following atom: ATOM 20218 QB SER 4 -2.830 8.867 5.808 1.00 0.00 Didn't type the following atom: ATOM 20243 QB ARG 5 -4.807 4.769 1.877 1.00 0.00 Didn't type the following atom: ATOM 20264 QG1 VAL 6 1.373 1.791 2.871 1.00 0.00 Didn't type the following atom: ATOM 20265 QG2 VAL 6 -0.334 2.352 0.435 1.00 0.00 Didn't type the following atom: ATOM 20266 QQG VAL 6 0.520 2.072 1.653 1.00 0.00 Didn't type the following atom: ATOM 20290 QG LYS 7 1.046 2.559 9.098 1.00 0.00 Didn't type the following atom: ATOM 20328 QB LYS 9 -4.476 -0.510 4.440 1.00 0.00 Didn't type the following atom: ATOM 20330 QD LYS 9 -6.312 -2.711 5.920 1.00 0.00 Didn't type the following atom: ATOM 20332 QZ LYS 9 -7.588 -3.901 3.072 1.00 0.00 Didn't type the following atom: ATOM 20357 QB ARG 10 0.047 -0.873 7.148 1.00 0.00 Didn't type the following atom: ATOM 20358 QG ARG 10 1.330 -2.845 7.796 1.00 0.00 Didn't type the following atom: ATOM 20359 QD ARG 10 2.089 -2.764 5.650 1.00 0.00 Didn't type the following atom: ATOM 20360 QH1 ARG 10 2.366 -1.108 3.178 1.00 0.00 Didn't type the following atom: ATOM 20361 QH2 ARG 10 3.226 1.600 4.733 1.00 0.00 Didn't type the following atom: ATOM 20401 QB GLN 12 -6.794 -1.798 9.144 1.00 0.00 Didn't type the following atom: ATOM 20423 QB LEU 13 -2.981 -5.855 8.249 1.00 0.00 Didn't type the following atom: ATOM 20424 QD1 LEU 13 -4.442 -5.690 5.592 1.00 0.00 Didn't type the following atom: ATOM 20426 QQD LEU 13 -4.245 -7.073 6.275 1.00 0.00 Didn't type the following atom: ATOM 20454 QB LEU 15 1.236 -6.674 8.180 1.00 0.00 Didn't type the following atom: ATOM 20455 QD1 LEU 15 -1.108 -8.546 7.733 1.00 0.00 Didn't type the following atom: ATOM 20491 QB GLN 17 7.258 -1.280 6.085 1.00 0.00 Didn't type the following atom: ATOM 20492 QG GLN 17 5.162 -0.060 6.029 1.00 0.00 Didn't type the following atom: ATOM 20520 QB GLU 19 4.075 -7.583 7.337 1.00 0.00 Didn't type the following atom: ATOM 20541 QB LEU 20 2.720 -4.328 4.387 1.00 0.00 Didn't type the following atom: ATOM 20542 QD1 LEU 20 -0.371 -4.503 4.269 1.00 0.00 Didn't type the following atom: ATOM 20543 QD2 LEU 20 1.247 -3.165 1.865 1.00 0.00 Didn't type the following atom: ATOM 20544 QQD LEU 20 0.438 -3.834 3.068 1.00 0.00 Didn't type the following atom: ATOM 20555 QB ALA 21 7.786 -5.144 1.465 1.00 0.00 Didn't type the following atom: ATOM 20574 QG GLN 22 5.777 -10.213 3.587 1.00 0.00 Didn't type the following atom: ATOM 20599 QG LYS 23 0.409 -8.372 1.196 1.00 0.00 Didn't type the following atom: ATOM 20600 QD LYS 23 -0.484 -7.555 3.089 1.00 0.00 Didn't type the following atom: ATOM 20619 QG1 VAL 24 3.127 -4.990 -3.529 1.00 0.00 Didn't type the following atom: ATOM 20620 QG2 VAL 24 1.637 -4.992 -0.873 1.00 0.00 Didn't type the following atom: ATOM 20621 QQG VAL 24 2.382 -4.991 -2.201 1.00 0.00 Didn't type the following atom: ATOM 20644 QG2 THR 26 6.139 -3.982 -2.720 1.00 0.00 Didn't type the following atom: ATOM 20678 QG GLN 28 9.822 -0.510 3.790 1.00 0.00 Didn't type the following atom: ATOM 20711 QB SER 30 7.350 -0.836 -3.441 1.00 0.00 Didn't type the following atom: ATOM 20731 QG1 ILE 31 4.588 -1.367 1.016 1.00 0.00 Didn't type the following atom: ATOM 20732 QG2 ILE 31 4.883 0.723 2.765 1.00 0.00 Didn't type the following atom: ATOM 20733 QD1 ILE 31 6.030 -2.269 -0.474 1.00 0.00 Didn't type the following atom: ATOM 20749 QB GLU 32 10.012 2.868 2.667 1.00 0.00 Didn't type the following atom: ATOM 20769 QG GLN 33 8.310 3.939 -3.200 1.00 0.00 Didn't type the following atom: ATOM 20790 QB LEU 34 4.615 3.484 -2.233 1.00 0.00 Didn't type the following atom: ATOM 20791 QD1 LEU 34 2.462 5.310 -3.908 1.00 0.00 Didn't type the following atom: ATOM 20792 QD2 LEU 34 1.979 2.545 -2.632 1.00 0.00 Didn't type the following atom: ATOM 20793 QQD LEU 34 2.220 3.927 -3.270 1.00 0.00 Didn't type the following atom: ATOM 20810 QG GLU 35 3.814 4.128 2.907 1.00 0.00 Didn't type the following atom: ATOM 20929 QG ARG 41 -1.920 2.962 -10.893 1.00 0.00 Didn't type the following atom: ATOM 20948 QG PRO 42 0.661 2.101 -5.838 1.00 0.00 Didn't type the following atom: ATOM 20949 QD PRO 42 -0.487 3.596 -7.151 1.00 0.00 Didn't type the following atom: ATOM 21000 QR PHE 44 4.037 -0.568 -4.737 1.00 0.00 Didn't type the following atom: ATOM 21020 QB LEU 45 -1.523 0.280 -8.834 1.00 0.00 Didn't type the following atom: ATOM 21021 QD1 LEU 45 -4.523 0.427 -7.960 1.00 0.00 Didn't type the following atom: ATOM 21022 QD2 LEU 45 -2.666 1.585 -5.874 1.00 0.00 Didn't type the following atom: ATOM 21023 QQD LEU 45 -3.595 1.006 -6.917 1.00 0.00 Didn't type the following atom: ATOM 21040 QD PRO 46 -0.860 -2.692 -9.553 1.00 0.00 Didn't type the following atom: ATOM 21056 QB GLU 47 1.222 -6.102 -5.586 1.00 0.00 Didn't type the following atom: ATOM 21077 QB LEU 48 -0.587 -2.049 -3.453 1.00 0.00 Didn't type the following atom: ATOM 21078 QD1 LEU 48 -0.021 -2.354 -0.250 1.00 0.00 Didn't type the following atom: ATOM 21079 QD2 LEU 48 -0.680 0.237 -1.758 1.00 0.00 Didn't type the following atom: ATOM 21080 QQD LEU 48 -0.350 -1.058 -1.004 1.00 0.00 Didn't type the following atom: ATOM 21091 QB ALA 49 -5.919 -3.363 -5.508 1.00 0.00 Didn't type the following atom: ATOM 21114 QB ALA 51 -0.970 -6.908 -0.686 1.00 0.00 Didn't type the following atom: ATOM 21134 QB LEU 52 -5.145 -3.525 0.909 1.00 0.00 Didn't type the following atom: ATOM 21135 QD1 LEU 52 -3.681 -4.051 3.988 1.00 0.00 Didn't type the following atom: ATOM 21136 QD2 LEU 52 -2.165 -2.677 1.713 1.00 0.00 Didn't type the following atom: ATOM 21137 QQD LEU 52 -2.923 -3.364 2.850 1.00 0.00 Didn't type the following atom: ATOM 21163 QG2 VAL 54 -6.736 -1.789 -0.771 1.00 0.00 Didn't type the following atom: ATOM 21164 QQG VAL 54 -7.930 -1.773 0.260 1.00 0.00 Didn't type the following atom: ATOM 21233 QB TRP 58 -10.318 2.020 -2.391 1.00 0.00 Didn't type the following atom: ATOM 21253 QB LEU 59 -5.097 1.120 -4.377 1.00 0.00 Didn't type the following atom: ATOM 21254 QD1 LEU 59 -4.029 -1.024 -3.098 1.00 0.00 Didn't type the following atom: ATOM 21255 QD2 LEU 59 -3.777 1.435 -1.251 1.00 0.00 Didn't type the following atom: ATOM 21256 QQD LEU 59 -3.903 0.206 -2.174 1.00 0.00 Didn't type the following atom: ATOM 21277 QD1 LEU 60 -6.930 3.564 -9.963 1.00 0.00 Didn't type the following atom: ATOM 21278 QD2 LEU 60 -4.532 5.518 -9.791 1.00 0.00 Didn't type the following atom: ATOM 21279 QQD LEU 60 -5.730 4.541 -9.878 1.00 0.00 Didn't type the following atom: ATOM 21303 QA GLY 62 -7.698 6.896 -0.900 1.00 0.00 Didn't type the following atom: ATOM 21416 QG ARG 69 -13.488 3.620 -9.629 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m18.pdb ############========== now at pdbs/nmr/1pra-m18.pdb 1333 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 21453 QG2 ILE 2 -0.180 6.634 -0.759 1.00 0.00 Didn't type the following atom: ATOM 21454 QD1 ILE 2 -2.042 7.869 -2.960 1.00 0.00 Didn't type the following atom: ATOM 21503 QB ARG 5 -4.575 4.484 1.842 1.00 0.00 Didn't type the following atom: ATOM 21505 QD ARG 5 -7.303 5.405 0.890 1.00 0.00 Didn't type the following atom: ATOM 21506 QH1 ARG 5 -4.315 5.076 -0.719 1.00 0.00 Didn't type the following atom: ATOM 21524 QG1 VAL 6 0.820 0.934 2.593 1.00 0.00 Didn't type the following atom: ATOM 21525 QG2 VAL 6 -0.967 2.481 0.617 1.00 0.00 Didn't type the following atom: ATOM 21526 QQG VAL 6 -0.073 1.708 1.606 1.00 0.00 Didn't type the following atom: ATOM 21549 QB LYS 7 0.235 4.172 7.151 1.00 0.00 Didn't type the following atom: ATOM 21588 QB LYS 9 -5.043 -0.218 4.585 1.00 0.00 Didn't type the following atom: ATOM 21589 QG LYS 9 -6.052 -2.277 4.202 1.00 0.00 Didn't type the following atom: ATOM 21617 QB ARG 10 -0.123 -1.215 7.408 1.00 0.00 Didn't type the following atom: ATOM 21618 QG ARG 10 0.381 -3.343 6.270 1.00 0.00 Didn't type the following atom: ATOM 21619 QD ARG 10 2.465 -2.925 6.957 1.00 0.00 Didn't type the following atom: ATOM 21620 QH1 ARG 10 2.086 -1.132 3.964 1.00 0.00 Didn't type the following atom: ATOM 21621 QH2 ARG 10 2.778 1.517 5.762 1.00 0.00 Didn't type the following atom: ATOM 21643 QD1 ILE 11 -0.095 0.938 11.096 1.00 0.00 Didn't type the following atom: ATOM 21683 QB LEU 13 -3.089 -5.886 7.470 1.00 0.00 Didn't type the following atom: ATOM 21714 QB LEU 15 1.046 -6.662 7.583 1.00 0.00 Didn't type the following atom: ATOM 21715 QD1 LEU 15 -0.113 -8.828 6.230 1.00 0.00 Didn't type the following atom: ATOM 21717 QQD LEU 15 0.226 -9.222 7.695 1.00 0.00 Didn't type the following atom: ATOM 21752 QG GLN 17 4.958 -0.006 6.260 1.00 0.00 Didn't type the following atom: ATOM 21780 QB GLU 19 3.932 -8.234 7.060 1.00 0.00 Didn't type the following atom: ATOM 21801 QB LEU 20 2.740 -4.298 4.012 1.00 0.00 Didn't type the following atom: ATOM 21802 QD1 LEU 20 -0.217 -5.375 3.448 1.00 0.00 Didn't type the following atom: ATOM 21803 QD2 LEU 20 0.960 -2.768 2.212 1.00 0.00 Didn't type the following atom: ATOM 21804 QQD LEU 20 0.371 -4.071 2.830 1.00 0.00 Didn't type the following atom: ATOM 21815 QB ALA 21 7.794 -4.819 1.398 1.00 0.00 Didn't type the following atom: ATOM 21834 QG GLN 22 7.045 -9.510 3.436 1.00 0.00 Didn't type the following atom: ATOM 21858 QB LYS 23 1.619 -9.275 1.446 1.00 0.00 Didn't type the following atom: ATOM 21859 QG LYS 23 2.544 -10.401 3.335 1.00 0.00 Didn't type the following atom: ATOM 21879 QG1 VAL 24 3.147 -5.199 -3.861 1.00 0.00 Didn't type the following atom: ATOM 21880 QG2 VAL 24 1.468 -5.583 -1.318 1.00 0.00 Didn't type the following atom: ATOM 21881 QQG VAL 24 2.307 -5.391 -2.590 1.00 0.00 Didn't type the following atom: ATOM 21904 QG2 THR 26 6.120 -3.991 -2.687 1.00 0.00 Didn't type the following atom: ATOM 21938 QG GLN 28 8.910 -0.602 4.604 1.00 0.00 Didn't type the following atom: ATOM 21971 QB SER 30 7.173 -0.987 -3.327 1.00 0.00 Didn't type the following atom: ATOM 21991 QG1 ILE 31 4.195 -1.359 0.916 1.00 0.00 Didn't type the following atom: ATOM 21992 QG2 ILE 31 4.162 0.748 2.678 1.00 0.00 Didn't type the following atom: ATOM 21993 QD1 ILE 31 5.805 -2.184 -0.435 1.00 0.00 Didn't type the following atom: ATOM 22009 QB GLU 32 9.323 3.488 2.122 1.00 0.00 Didn't type the following atom: ATOM 22029 QG GLN 33 7.126 3.997 -3.389 1.00 0.00 Didn't type the following atom: ATOM 22050 QB LEU 34 3.419 3.394 -2.018 1.00 0.00 Didn't type the following atom: ATOM 22051 QD1 LEU 34 1.682 5.018 -4.382 1.00 0.00 Didn't type the following atom: ATOM 22052 QD2 LEU 34 1.001 2.336 -2.979 1.00 0.00 Didn't type the following atom: ATOM 22053 QQD LEU 34 1.341 3.677 -3.680 1.00 0.00 Didn't type the following atom: ATOM 22070 QG GLU 35 2.629 4.690 3.518 1.00 0.00 Didn't type the following atom: ATOM 22190 QD ARG 41 -2.961 3.759 -10.701 1.00 0.00 Didn't type the following atom: ATOM 22207 QB PRO 42 3.758 1.317 -7.817 1.00 0.00 Didn't type the following atom: ATOM 22208 QG PRO 42 1.959 1.991 -6.609 1.00 0.00 Didn't type the following atom: ATOM 22209 QD PRO 42 0.759 3.389 -8.007 1.00 0.00 Didn't type the following atom: ATOM 22259 QB PHE 44 3.664 -3.917 -6.499 1.00 0.00 Didn't type the following atom: ATOM 22260 QR PHE 44 4.329 -0.797 -5.421 1.00 0.00 Didn't type the following atom: ATOM 22281 QD1 LEU 45 -3.574 0.835 -6.506 1.00 0.00 Didn't type the following atom: ATOM 22282 QD2 LEU 45 -1.034 2.392 -5.746 1.00 0.00 Didn't type the following atom: ATOM 22283 QQD LEU 45 -2.305 1.614 -6.127 1.00 0.00 Didn't type the following atom: ATOM 22316 QB GLU 47 1.056 -6.357 -5.796 1.00 0.00 Didn't type the following atom: ATOM 22337 QB LEU 48 0.139 -2.318 -3.223 1.00 0.00 Didn't type the following atom: ATOM 22338 QD1 LEU 48 2.001 -1.801 -0.869 1.00 0.00 Didn't type the following atom: ATOM 22339 QD2 LEU 48 -0.671 -0.377 -0.969 1.00 0.00 Didn't type the following atom: ATOM 22340 QQD LEU 48 0.665 -1.089 -0.919 1.00 0.00 Didn't type the following atom: ATOM 22351 QB ALA 49 -5.589 -2.633 -4.710 1.00 0.00 Didn't type the following atom: ATOM 22374 QB ALA 51 -1.024 -7.384 -0.593 1.00 0.00 Didn't type the following atom: ATOM 22394 QB LEU 52 -4.531 -3.173 1.468 1.00 0.00 Didn't type the following atom: ATOM 22395 QD1 LEU 52 -2.629 -1.211 1.997 1.00 0.00 Didn't type the following atom: ATOM 22396 QD2 LEU 52 -2.765 -3.334 4.283 1.00 0.00 Didn't type the following atom: ATOM 22397 QQD LEU 52 -2.697 -2.272 3.140 1.00 0.00 Didn't type the following atom: ATOM 22422 QG1 VAL 54 -8.559 -1.280 1.695 1.00 0.00 Didn't type the following atom: ATOM 22423 QG2 VAL 54 -6.464 -1.271 -0.622 1.00 0.00 Didn't type the following atom: ATOM 22424 QQG VAL 54 -7.512 -1.276 0.536 1.00 0.00 Didn't type the following atom: ATOM 22453 QG1 VAL 56 -5.704 1.042 -9.233 1.00 0.00 Didn't type the following atom: ATOM 22454 QG2 VAL 56 -5.596 -1.840 -7.867 1.00 0.00 Didn't type the following atom: ATOM 22455 QQG VAL 56 -5.650 -0.399 -8.551 1.00 0.00 Didn't type the following atom: ATOM 22513 QB LEU 59 -4.496 1.830 -4.154 1.00 0.00 Didn't type the following atom: ATOM 22514 QD1 LEU 59 -3.142 -0.322 -3.091 1.00 0.00 Didn't type the following atom: ATOM 22515 QD2 LEU 59 -3.028 2.132 -1.181 1.00 0.00 Didn't type the following atom: ATOM 22516 QQD LEU 59 -3.085 0.905 -2.135 1.00 0.00 Didn't type the following atom: ATOM 22537 QD1 LEU 60 -3.956 6.576 -9.349 1.00 0.00 Didn't type the following atom: ATOM 22538 QD2 LEU 60 -2.757 4.802 -7.124 1.00 0.00 Didn't type the following atom: ATOM 22539 QQD LEU 60 -3.356 5.689 -8.237 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m19.pdb ############========== now at pdbs/nmr/1pra-m19.pdb 1334 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 22712 QG1 ILE 2 0.894 6.999 -1.446 1.00 0.00 Didn't type the following atom: ATOM 22713 QG2 ILE 2 0.658 9.640 -0.409 1.00 0.00 Didn't type the following atom: ATOM 22714 QD1 ILE 2 -0.620 5.266 -1.259 1.00 0.00 Didn't type the following atom: ATOM 22763 QB ARG 5 -4.004 4.584 1.240 1.00 0.00 Didn't type the following atom: ATOM 22784 QG1 VAL 6 0.774 0.474 2.312 1.00 0.00 Didn't type the following atom: ATOM 22785 QG2 VAL 6 -0.580 2.377 0.313 1.00 0.00 Didn't type the following atom: ATOM 22786 QQG VAL 6 0.097 1.424 1.313 1.00 0.00 Didn't type the following atom: ATOM 22809 QB LYS 7 0.515 4.229 6.807 1.00 0.00 Didn't type the following atom: ATOM 22848 QB LYS 9 -4.064 -0.532 4.348 1.00 0.00 Didn't type the following atom: ATOM 22850 QD LYS 9 -5.917 -2.936 4.378 1.00 0.00 Didn't type the following atom: ATOM 22877 QB ARG 10 0.151 -1.072 7.342 1.00 0.00 Didn't type the following atom: ATOM 22878 QG ARG 10 0.660 -3.387 6.663 1.00 0.00 Didn't type the following atom: ATOM 22879 QD ARG 10 2.765 -2.921 7.255 1.00 0.00 Didn't type the following atom: ATOM 22880 QH1 ARG 10 2.078 -1.489 4.101 1.00 0.00 Didn't type the following atom: ATOM 22881 QH2 ARG 10 2.816 1.336 5.527 1.00 0.00 Didn't type the following atom: ATOM 22903 QD1 ILE 11 -0.317 1.938 10.970 1.00 0.00 Didn't type the following atom: ATOM 22943 QB LEU 13 -2.837 -5.555 7.904 1.00 0.00 Didn't type the following atom: ATOM 22974 QB LEU 15 1.157 -6.527 7.962 1.00 0.00 Didn't type the following atom: ATOM 22975 QD1 LEU 15 -0.469 -8.475 6.785 1.00 0.00 Didn't type the following atom: ATOM 22977 QQD LEU 15 0.121 -8.981 8.129 1.00 0.00 Didn't type the following atom: ATOM 23011 QB GLN 17 7.204 -1.206 6.039 1.00 0.00 Didn't type the following atom: ATOM 23012 QG GLN 17 5.154 0.042 6.308 1.00 0.00 Didn't type the following atom: ATOM 23040 QB GLU 19 3.554 -8.032 7.147 1.00 0.00 Didn't type the following atom: ATOM 23061 QB LEU 20 2.996 -4.132 3.990 1.00 0.00 Didn't type the following atom: ATOM 23062 QD1 LEU 20 -0.116 -4.786 4.061 1.00 0.00 Didn't type the following atom: ATOM 23063 QD2 LEU 20 1.267 -2.912 1.796 1.00 0.00 Didn't type the following atom: ATOM 23064 QQD LEU 20 0.576 -3.848 2.929 1.00 0.00 Didn't type the following atom: ATOM 23075 QB ALA 21 8.196 -5.443 1.895 1.00 0.00 Didn't type the following atom: ATOM 23094 QG GLN 22 5.690 -10.216 3.439 1.00 0.00 Didn't type the following atom: ATOM 23118 QB LYS 23 1.567 -8.670 1.553 1.00 0.00 Didn't type the following atom: ATOM 23139 QG1 VAL 24 3.449 -4.914 -3.799 1.00 0.00 Didn't type the following atom: ATOM 23140 QG2 VAL 24 2.165 -4.967 -1.032 1.00 0.00 Didn't type the following atom: ATOM 23141 QQG VAL 24 2.806 -4.941 -2.416 1.00 0.00 Didn't type the following atom: ATOM 23164 QG2 THR 26 6.559 -4.015 -2.619 1.00 0.00 Didn't type the following atom: ATOM 23198 QG GLN 28 9.083 -1.463 5.022 1.00 0.00 Didn't type the following atom: ATOM 23231 QB SER 30 7.647 -1.026 -2.904 1.00 0.00 Didn't type the following atom: ATOM 23251 QG1 ILE 31 4.435 -1.741 1.321 1.00 0.00 Didn't type the following atom: ATOM 23252 QG2 ILE 31 4.336 0.446 2.955 1.00 0.00 Didn't type the following atom: ATOM 23253 QD1 ILE 31 6.020 -2.564 -0.055 1.00 0.00 Didn't type the following atom: ATOM 23288 QB GLN 33 9.666 3.797 -1.929 1.00 0.00 Didn't type the following atom: ATOM 23310 QB LEU 34 4.532 3.034 -2.733 1.00 0.00 Didn't type the following atom: ATOM 23311 QD1 LEU 34 2.908 4.172 -5.126 1.00 0.00 Didn't type the following atom: ATOM 23312 QD2 LEU 34 1.665 2.348 -2.959 1.00 0.00 Didn't type the following atom: ATOM 23313 QQD LEU 34 2.286 3.260 -4.042 1.00 0.00 Didn't type the following atom: ATOM 23330 QG GLU 35 2.712 3.651 2.038 1.00 0.00 Didn't type the following atom: ATOM 23421 QD LYS 40 -0.602 7.881 -12.140 1.00 0.00 Didn't type the following atom: ATOM 23468 QG PRO 42 0.903 2.209 -6.838 1.00 0.00 Didn't type the following atom: ATOM 23469 QD PRO 42 -0.212 3.784 -8.093 1.00 0.00 Didn't type the following atom: ATOM 23520 QR PHE 44 4.086 -0.732 -5.219 1.00 0.00 Didn't type the following atom: ATOM 23541 QD1 LEU 45 -1.618 2.433 -5.848 1.00 0.00 Didn't type the following atom: ATOM 23542 QD2 LEU 45 -3.559 2.533 -8.343 1.00 0.00 Didn't type the following atom: ATOM 23543 QQD LEU 45 -2.589 2.483 -7.096 1.00 0.00 Didn't type the following atom: ATOM 23576 QB GLU 47 1.346 -6.079 -5.821 1.00 0.00 Didn't type the following atom: ATOM 23597 QB LEU 48 0.242 -2.307 -3.092 1.00 0.00 Didn't type the following atom: ATOM 23598 QD1 LEU 48 1.062 -0.919 -0.655 1.00 0.00 Didn't type the following atom: ATOM 23599 QD2 LEU 48 -2.060 -0.998 -1.274 1.00 0.00 Didn't type the following atom: ATOM 23600 QQD LEU 48 -0.499 -0.959 -0.964 1.00 0.00 Didn't type the following atom: ATOM 23611 QB ALA 49 -5.567 -2.885 -4.944 1.00 0.00 Didn't type the following atom: ATOM 23634 QB ALA 51 -0.742 -7.282 -0.466 1.00 0.00 Didn't type the following atom: ATOM 23654 QB LEU 52 -4.754 -3.596 0.983 1.00 0.00 Didn't type the following atom: ATOM 23655 QD1 LEU 52 -3.544 -4.225 4.243 1.00 0.00 Didn't type the following atom: ATOM 23656 QD2 LEU 52 -1.871 -2.876 2.105 1.00 0.00 Didn't type the following atom: ATOM 23657 QQD LEU 52 -2.707 -3.550 3.174 1.00 0.00 Didn't type the following atom: ATOM 23683 QG2 VAL 54 -6.451 -1.345 -1.176 1.00 0.00 Didn't type the following atom: ATOM 23684 QQG VAL 54 -7.333 -1.464 0.117 1.00 0.00 Didn't type the following atom: ATOM 23773 QB LEU 59 -5.199 1.799 -5.219 1.00 0.00 Didn't type the following atom: ATOM 23774 QD1 LEU 59 -3.530 -0.277 -4.380 1.00 0.00 Didn't type the following atom: ATOM 23775 QD2 LEU 59 -3.199 2.164 -2.427 1.00 0.00 Didn't type the following atom: ATOM 23776 QQD LEU 59 -3.365 0.943 -3.404 1.00 0.00 Didn't type the following atom: ATOM 23798 QD2 LEU 60 -4.371 5.707 -9.053 1.00 0.00 Didn't type the following atom: ATOM 23799 QQD LEU 60 -5.651 5.132 -9.721 1.00 0.00 Didn't type the following atom: ATOM 23823 QA GLY 62 -7.895 6.544 -0.863 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m2.pdb ############========== now at pdbs/nmr/1pra-m2.pdb 1335 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 1292 QG1 ILE 2 -1.135 6.128 -0.787 1.00 0.00 Didn't type the following atom: ATOM 1294 QD1 ILE 2 -0.786 6.834 -2.962 1.00 0.00 Didn't type the following atom: ATOM 1343 QB ARG 5 -5.495 4.282 2.303 1.00 0.00 Didn't type the following atom: ATOM 1344 QG ARG 5 -5.374 6.715 2.557 1.00 0.00 Didn't type the following atom: ATOM 1364 QG1 VAL 6 0.306 0.861 2.710 1.00 0.00 Didn't type the following atom: ATOM 1365 QG2 VAL 6 -1.376 2.708 0.868 1.00 0.00 Didn't type the following atom: ATOM 1366 QQG VAL 6 -0.535 1.785 1.789 1.00 0.00 Didn't type the following atom: ATOM 1389 QB LYS 7 0.112 4.309 7.314 1.00 0.00 Didn't type the following atom: ATOM 1428 QB LYS 9 -5.003 -0.427 5.194 1.00 0.00 Didn't type the following atom: ATOM 1429 QG LYS 9 -6.057 -2.517 5.154 1.00 0.00 Didn't type the following atom: ATOM 1457 QB ARG 10 -0.131 -0.552 7.691 1.00 0.00 Didn't type the following atom: ATOM 1458 QG ARG 10 1.298 -2.422 8.282 1.00 0.00 Didn't type the following atom: ATOM 1459 QD ARG 10 1.795 -2.482 6.050 1.00 0.00 Didn't type the following atom: ATOM 1460 QH1 ARG 10 2.018 -1.144 3.484 1.00 0.00 Didn't type the following atom: ATOM 1461 QH2 ARG 10 2.957 1.693 4.663 1.00 0.00 Didn't type the following atom: ATOM 1501 QB GLN 12 -6.994 -1.934 10.106 1.00 0.00 Didn't type the following atom: ATOM 1523 QB LEU 13 -2.992 -5.599 8.382 1.00 0.00 Didn't type the following atom: ATOM 1554 QB LEU 15 1.063 -6.345 7.884 1.00 0.00 Didn't type the following atom: ATOM 1555 QD1 LEU 15 -0.461 -8.428 6.785 1.00 0.00 Didn't type the following atom: ATOM 1591 QB GLN 17 7.058 -1.161 5.621 1.00 0.00 Didn't type the following atom: ATOM 1592 QG GLN 17 5.020 0.122 5.345 1.00 0.00 Didn't type the following atom: ATOM 1620 QB GLU 19 3.588 -8.085 6.853 1.00 0.00 Didn't type the following atom: ATOM 1641 QB LEU 20 2.838 -4.120 3.961 1.00 0.00 Didn't type the following atom: ATOM 1642 QD1 LEU 20 -0.247 -4.395 4.313 1.00 0.00 Didn't type the following atom: ATOM 1643 QD2 LEU 20 1.008 -3.078 1.713 1.00 0.00 Didn't type the following atom: ATOM 1644 QQD LEU 20 0.381 -3.737 3.013 1.00 0.00 Didn't type the following atom: ATOM 1655 QB ALA 21 7.855 -5.019 1.296 1.00 0.00 Didn't type the following atom: ATOM 1674 QG GLN 22 5.675 -10.107 3.070 1.00 0.00 Didn't type the following atom: ATOM 1699 QG LYS 23 1.025 -8.169 0.885 1.00 0.00 Didn't type the following atom: ATOM 1700 QD LYS 23 -0.681 -8.223 2.358 1.00 0.00 Didn't type the following atom: ATOM 1701 QE LYS 23 0.717 -8.369 4.229 1.00 0.00 Didn't type the following atom: ATOM 1719 QG1 VAL 24 3.499 -4.702 -3.691 1.00 0.00 Didn't type the following atom: ATOM 1720 QG2 VAL 24 1.829 -4.872 -1.153 1.00 0.00 Didn't type the following atom: ATOM 1721 QQG VAL 24 2.663 -4.787 -2.422 1.00 0.00 Didn't type the following atom: ATOM 1744 QG2 THR 26 6.546 -3.994 -2.723 1.00 0.00 Didn't type the following atom: ATOM 1778 QG GLN 28 9.182 -1.778 4.295 1.00 0.00 Didn't type the following atom: ATOM 1798 QG GLN 29 12.295 -0.707 -2.282 1.00 0.00 Didn't type the following atom: ATOM 1811 QB SER 30 8.157 -0.939 -3.676 1.00 0.00 Didn't type the following atom: ATOM 1831 QG1 ILE 31 6.178 -2.457 0.554 1.00 0.00 Didn't type the following atom: ATOM 1832 QG2 ILE 31 4.333 -0.157 2.000 1.00 0.00 Didn't type the following atom: ATOM 1833 QD1 ILE 31 4.387 -2.142 -0.866 1.00 0.00 Didn't type the following atom: ATOM 1890 QB LEU 34 4.668 3.126 -2.468 1.00 0.00 Didn't type the following atom: ATOM 1891 QD1 LEU 34 2.744 5.148 -4.281 1.00 0.00 Didn't type the following atom: ATOM 1892 QD2 LEU 34 2.204 2.226 -3.330 1.00 0.00 Didn't type the following atom: ATOM 1893 QQD LEU 34 2.474 3.687 -3.806 1.00 0.00 Didn't type the following atom: ATOM 1910 QG GLU 35 3.231 3.941 3.224 1.00 0.00 Didn't type the following atom: ATOM 1959 QD LYS 38 9.845 8.529 -2.300 1.00 0.00 Didn't type the following atom: ATOM 1976 QG2 THR 39 3.569 5.608 -7.460 1.00 0.00 Didn't type the following atom: ATOM 2029 QG ARG 41 -2.411 4.164 -11.018 1.00 0.00 Didn't type the following atom: ATOM 2047 QB PRO 42 3.639 1.834 -7.262 1.00 0.00 Didn't type the following atom: ATOM 2048 QG PRO 42 1.617 2.145 -6.237 1.00 0.00 Didn't type the following atom: ATOM 2049 QD PRO 42 0.565 3.724 -7.458 1.00 0.00 Didn't type the following atom: ATOM 2100 QR PHE 44 4.613 -0.833 -5.487 1.00 0.00 Didn't type the following atom: ATOM 2120 QB LEU 45 -1.209 0.620 -8.841 1.00 0.00 Didn't type the following atom: ATOM 2121 QD1 LEU 45 -4.050 1.439 -7.884 1.00 0.00 Didn't type the following atom: ATOM 2122 QD2 LEU 45 -1.908 2.098 -5.783 1.00 0.00 Didn't type the following atom: ATOM 2123 QQD LEU 45 -2.978 1.769 -6.834 1.00 0.00 Didn't type the following atom: ATOM 2156 QB GLU 47 1.103 -5.992 -5.783 1.00 0.00 Didn't type the following atom: ATOM 2177 QB LEU 48 -0.119 -1.786 -3.453 1.00 0.00 Didn't type the following atom: ATOM 2178 QD1 LEU 48 0.144 -1.998 -0.136 1.00 0.00 Didn't type the following atom: ATOM 2179 QD2 LEU 48 0.255 0.507 -1.889 1.00 0.00 Didn't type the following atom: ATOM 2180 QQD LEU 48 0.199 -0.746 -1.012 1.00 0.00 Didn't type the following atom: ATOM 2191 QB ALA 49 -5.823 -2.491 -4.870 1.00 0.00 Didn't type the following atom: ATOM 2214 QB ALA 51 -0.880 -6.186 -0.466 1.00 0.00 Didn't type the following atom: ATOM 2234 QB LEU 52 -5.214 -3.143 1.589 1.00 0.00 Didn't type the following atom: ATOM 2235 QD1 LEU 52 -3.773 -3.904 4.642 1.00 0.00 Didn't type the following atom: ATOM 2236 QD2 LEU 52 -2.208 -2.432 2.414 1.00 0.00 Didn't type the following atom: ATOM 2237 QQD LEU 52 -2.991 -3.168 3.528 1.00 0.00 Didn't type the following atom: ATOM 2263 QG2 VAL 54 -6.878 -1.522 -0.632 1.00 0.00 Didn't type the following atom: ATOM 2264 QQG VAL 54 -8.130 -1.578 0.313 1.00 0.00 Didn't type the following atom: ATOM 2294 QG2 VAL 56 -5.606 -1.757 -8.263 1.00 0.00 Didn't type the following atom: ATOM 2295 QQG VAL 56 -5.990 -0.344 -8.910 1.00 0.00 Didn't type the following atom: ATOM 2353 QB LEU 59 -4.870 1.879 -4.561 1.00 0.00 Didn't type the following atom: ATOM 2354 QD1 LEU 59 -3.365 -0.230 -3.424 1.00 0.00 Didn't type the following atom: ATOM 2355 QD2 LEU 59 -3.430 2.187 -1.496 1.00 0.00 Didn't type the following atom: ATOM 2356 QQD LEU 59 -3.398 0.978 -2.460 1.00 0.00 Didn't type the following atom: ATOM 2394 QB ASN 61 -10.971 7.189 -4.226 1.00 0.00 Didn't type the following atom: ATOM 2403 QA GLY 62 -8.554 6.653 -0.461 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m20.pdb ############========== now at pdbs/nmr/1pra-m20.pdb 1336 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 Didn't type the following atom: ATOM 23972 QG1 ILE 2 0.643 7.213 -2.806 1.00 0.00 Didn't type the following atom: ATOM 23973 QG2 ILE 2 0.445 4.374 -1.251 1.00 0.00 Didn't type the following atom: ATOM 23974 QD1 ILE 2 -1.618 6.694 -2.951 1.00 0.00 Didn't type the following atom: ATOM 24023 QB ARG 5 -3.658 4.134 0.971 1.00 0.00 Didn't type the following atom: ATOM 24044 QG1 VAL 6 1.443 0.530 3.136 1.00 0.00 Didn't type the following atom: ATOM 24045 QG2 VAL 6 0.330 2.258 0.828 1.00 0.00 Didn't type the following atom: ATOM 24046 QQG VAL 6 0.886 1.394 1.982 1.00 0.00 Didn't type the following atom: ATOM 24069 QB LYS 7 -0.103 4.531 7.123 1.00 0.00 Didn't type the following atom: ATOM 24070 QG LYS 7 0.306 3.738 9.404 1.00 0.00 Didn't type the following atom: ATOM 24108 QB LYS 9 -4.192 -0.929 4.203 1.00 0.00 Didn't type the following atom: ATOM 24110 QD LYS 9 -5.868 -3.373 5.203 1.00 0.00 Didn't type the following atom: ATOM 24111 QE LYS 9 -8.193 -3.362 5.192 1.00 0.00 Didn't type the following atom: ATOM 24137 QB ARG 10 -0.107 -0.524 7.459 1.00 0.00 Didn't type the following atom: ATOM 24138 QG ARG 10 1.274 -2.536 7.410 1.00 0.00 Didn't type the following atom: ATOM 24163 QD1 ILE 11 -0.965 1.579 11.564 1.00 0.00 Didn't type the following atom: ATOM 24203 QB LEU 13 -2.606 -5.715 7.618 1.00 0.00 Didn't type the following atom: ATOM 24234 QB LEU 15 1.384 -6.623 8.188 1.00 0.00 Didn't type the following atom: ATOM 24235 QD1 LEU 15 0.025 -8.785 6.982 1.00 0.00 Didn't type the following atom: ATOM 24237 QQD LEU 15 0.415 -9.123 8.438 1.00 0.00 Didn't type the following atom: ATOM 24271 QB GLN 17 6.817 -1.006 5.998 1.00 0.00 Didn't type the following atom: ATOM 24272 QG GLN 17 4.745 0.259 6.134 1.00 0.00 Didn't type the following atom: ATOM 24300 QB GLU 19 3.862 -8.322 7.223 1.00 0.00 Didn't type the following atom: ATOM 24321 QB LEU 20 2.587 -4.326 4.828 1.00 0.00 Didn't type the following atom: ATOM 24322 QD1 LEU 20 0.530 -2.542 3.887 1.00 0.00 Didn't type the following atom: ATOM 24323 QD2 LEU 20 3.070 -2.676 2.162 1.00 0.00 Didn't type the following atom: ATOM 24324 QQD LEU 20 1.801 -2.610 3.024 1.00 0.00 Didn't type the following atom: ATOM 24335 QB ALA 21 7.539 -4.726 1.580 1.00 0.00 Didn't type the following atom: ATOM 24378 QB LYS 23 1.493 -8.757 1.957 1.00 0.00 Didn't type the following atom: ATOM 24380 QD LYS 23 -0.750 -9.735 3.021 1.00 0.00 Didn't type the following atom: ATOM 24399 QG1 VAL 24 3.374 -4.678 -3.710 1.00 0.00 Didn't type the following atom: ATOM 24400 QG2 VAL 24 2.133 -4.711 -0.896 1.00 0.00 Didn't type the following atom: ATOM 24401 QQG VAL 24 2.753 -4.694 -2.303 1.00 0.00 Didn't type the following atom: ATOM 24424 QG2 THR 26 6.673 -3.885 -2.600 1.00 0.00 Didn't type the following atom: ATOM 24491 QB SER 30 7.944 -0.993 -3.220 1.00 0.00 Didn't type the following atom: ATOM 24511 QG1 ILE 31 4.901 -1.910 0.865 1.00 0.00 Didn't type the following atom: ATOM 24512 QG2 ILE 31 4.286 0.239 2.363 1.00 0.00 Didn't type the following atom: ATOM 24513 QD1 ILE 31 6.629 -2.435 -0.436 1.00 0.00 Didn't type the following atom: ATOM 24529 QB GLU 32 9.718 2.812 3.103 1.00 0.00 Didn't type the following atom: ATOM 24549 QG GLN 33 8.627 3.899 -3.022 1.00 0.00 Didn't type the following atom: ATOM 24570 QB LEU 34 5.036 3.109 -2.341 1.00 0.00 Didn't type the following atom: ATOM 24571 QD1 LEU 34 3.309 4.089 -4.793 1.00 0.00 Didn't type the following atom: ATOM 24572 QD2 LEU 34 2.341 2.029 -2.623 1.00 0.00 Didn't type the following atom: ATOM 24573 QQD LEU 34 2.825 3.059 -3.708 1.00 0.00 Didn't type the following atom: ATOM 24590 QG GLU 35 3.219 3.618 2.645 1.00 0.00 Didn't type the following atom: ATOM 24656 QG2 THR 39 2.176 6.042 -6.695 1.00 0.00 Didn't type the following atom: ATOM 24709 QG ARG 41 -2.904 3.845 -11.098 1.00 0.00 Didn't type the following atom: ATOM 24728 QG PRO 42 0.835 2.259 -6.458 1.00 0.00 Didn't type the following atom: ATOM 24729 QD PRO 42 -0.334 3.873 -7.629 1.00 0.00 Didn't type the following atom: ATOM 24780 QR PHE 44 4.258 -0.727 -5.144 1.00 0.00 Didn't type the following atom: ATOM 24800 QB LEU 45 -1.750 0.597 -8.361 1.00 0.00 Didn't type the following atom: ATOM 24801 QD1 LEU 45 -1.700 2.403 -5.422 1.00 0.00 Didn't type the following atom: ATOM 24802 QD2 LEU 45 -3.720 2.619 -7.842 1.00 0.00 Didn't type the following atom: ATOM 24803 QQD LEU 45 -2.710 2.511 -6.632 1.00 0.00 Didn't type the following atom: ATOM 24836 QB GLU 47 1.157 -5.947 -5.960 1.00 0.00 Didn't type the following atom: ATOM 24857 QB LEU 48 -0.037 -2.199 -3.120 1.00 0.00 Didn't type the following atom: ATOM 24858 QD1 LEU 48 0.742 -2.559 0.034 1.00 0.00 Didn't type the following atom: ATOM 24859 QD2 LEU 48 -0.368 -0.023 -1.250 1.00 0.00 Didn't type the following atom: ATOM 24860 QQD LEU 48 0.187 -1.291 -0.608 1.00 0.00 Didn't type the following atom: ATOM 24871 QB ALA 49 -5.637 -2.877 -4.746 1.00 0.00 Didn't type the following atom: ATOM 24894 QB ALA 51 -0.826 -7.543 -0.955 1.00 0.00 Didn't type the following atom: ATOM 24914 QB LEU 52 -4.431 -3.683 1.429 1.00 0.00 Didn't type the following atom: ATOM 24915 QD1 LEU 52 -2.487 -1.680 1.897 1.00 0.00 Didn't type the following atom: ATOM 24916 QD2 LEU 52 -2.428 -4.047 4.030 1.00 0.00 Didn't type the following atom: ATOM 24917 QQD LEU 52 -2.458 -2.864 2.963 1.00 0.00 Didn't type the following atom: ATOM 24942 QG1 VAL 54 -7.501 -1.666 1.486 1.00 0.00 Didn't type the following atom: ATOM 24943 QG2 VAL 54 -6.482 -1.305 -1.439 1.00 0.00 Didn't type the following atom: ATOM 24944 QQG VAL 54 -6.991 -1.486 0.024 1.00 0.00 Didn't type the following atom: ATOM 25033 QB LEU 59 -5.231 1.615 -4.827 1.00 0.00 Didn't type the following atom: ATOM 25034 QD1 LEU 59 -3.327 -0.129 -3.608 1.00 0.00 Didn't type the following atom: ATOM 25035 QD2 LEU 59 -3.401 2.555 -2.034 1.00 0.00 Didn't type the following atom: ATOM 25036 QQD LEU 59 -3.364 1.213 -2.821 1.00 0.00 Didn't type the following atom: ATOM 25058 QD2 LEU 60 -4.869 4.864 -9.620 1.00 0.00 Didn't type the following atom: ATOM 25083 QA GLY 62 -7.644 6.809 -0.920 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m3.pdb ############========== now at pdbs/nmr/1pra-m3.pdb 1337 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 2553 QG2 ILE 2 -0.305 5.907 -1.541 1.00 0.00 Didn't type the following atom: ATOM 2554 QD1 ILE 2 -0.190 8.721 -3.578 1.00 0.00 Didn't type the following atom: ATOM 2603 QB ARG 5 -4.653 4.079 1.338 1.00 0.00 Didn't type the following atom: ATOM 2604 QG ARG 5 -6.719 5.377 1.606 1.00 0.00 Didn't type the following atom: ATOM 2624 QG1 VAL 6 0.779 0.645 2.786 1.00 0.00 Didn't type the following atom: ATOM 2625 QG2 VAL 6 -0.474 2.701 0.828 1.00 0.00 Didn't type the following atom: ATOM 2626 QQG VAL 6 0.153 1.673 1.807 1.00 0.00 Didn't type the following atom: ATOM 2649 QB LYS 7 -0.128 4.330 7.336 1.00 0.00 Didn't type the following atom: ATOM 2650 QG LYS 7 1.163 2.997 8.921 1.00 0.00 Didn't type the following atom: ATOM 2688 QB LYS 9 -4.916 -0.646 4.581 1.00 0.00 Didn't type the following atom: ATOM 2689 QG LYS 9 -6.151 -2.623 4.530 1.00 0.00 Didn't type the following atom: ATOM 2717 QB ARG 10 -0.343 -0.966 6.989 1.00 0.00 Didn't type the following atom: ATOM 2718 QG ARG 10 0.632 -2.598 8.522 1.00 0.00 Didn't type the following atom: ATOM 2719 QD ARG 10 2.386 -2.366 7.024 1.00 0.00 Didn't type the following atom: ATOM 2743 QD1 ILE 11 -0.844 1.519 11.087 1.00 0.00 Didn't type the following atom: ATOM 2783 QB LEU 13 -3.045 -6.037 8.109 1.00 0.00 Didn't type the following atom: ATOM 2784 QD1 LEU 13 -4.350 -5.068 5.636 1.00 0.00 Didn't type the following atom: ATOM 2786 QQD LEU 13 -4.650 -6.524 6.084 1.00 0.00 Didn't type the following atom: ATOM 2814 QB LEU 15 1.306 -6.202 7.973 1.00 0.00 Didn't type the following atom: ATOM 2815 QD1 LEU 15 -0.637 -7.927 6.814 1.00 0.00 Didn't type the following atom: ATOM 2817 QQD LEU 15 0.208 -8.608 7.924 1.00 0.00 Didn't type the following atom: ATOM 2851 QB GLN 17 7.116 -1.127 5.623 1.00 0.00 Didn't type the following atom: ATOM 2852 QG GLN 17 5.075 0.212 5.732 1.00 0.00 Didn't type the following atom: ATOM 2880 QB GLU 19 3.913 -8.117 6.935 1.00 0.00 Didn't type the following atom: ATOM 2901 QB LEU 20 2.809 -4.321 4.320 1.00 0.00 Didn't type the following atom: ATOM 2902 QD1 LEU 20 3.253 -3.000 1.412 1.00 0.00 Didn't type the following atom: ATOM 2903 QD2 LEU 20 0.651 -4.789 1.753 1.00 0.00 Didn't type the following atom: ATOM 2904 QQD LEU 20 1.953 -3.894 1.583 1.00 0.00 Didn't type the following atom: ATOM 2915 QB ALA 21 7.990 -5.106 1.286 1.00 0.00 Didn't type the following atom: ATOM 2934 QG GLN 22 5.856 -10.071 3.072 1.00 0.00 Didn't type the following atom: ATOM 2958 QB LYS 23 1.621 -8.519 1.486 1.00 0.00 Didn't type the following atom: ATOM 2960 QD LYS 23 0.772 -9.066 3.749 1.00 0.00 Didn't type the following atom: ATOM 2979 QG1 VAL 24 3.559 -5.078 -4.278 1.00 0.00 Didn't type the following atom: ATOM 2980 QG2 VAL 24 2.017 -4.855 -1.674 1.00 0.00 Didn't type the following atom: ATOM 2981 QQG VAL 24 2.788 -4.967 -2.975 1.00 0.00 Didn't type the following atom: ATOM 3004 QG2 THR 26 6.558 -4.134 -2.590 1.00 0.00 Didn't type the following atom: ATOM 3038 QG GLN 28 10.005 -0.976 4.038 1.00 0.00 Didn't type the following atom: ATOM 3058 QG GLN 29 12.263 -0.871 -2.468 1.00 0.00 Didn't type the following atom: ATOM 3071 QB SER 30 8.098 -0.868 -3.592 1.00 0.00 Didn't type the following atom: ATOM 3091 QG1 ILE 31 6.558 -2.478 0.773 1.00 0.00 Didn't type the following atom: ATOM 3092 QG2 ILE 31 4.703 -0.281 2.342 1.00 0.00 Didn't type the following atom: ATOM 3093 QD1 ILE 31 5.018 -2.064 -0.918 1.00 0.00 Didn't type the following atom: ATOM 3150 QB LEU 34 4.280 2.872 -1.864 1.00 0.00 Didn't type the following atom: ATOM 3151 QD1 LEU 34 2.090 4.730 -3.561 1.00 0.00 Didn't type the following atom: ATOM 3152 QD2 LEU 34 1.669 1.929 -2.326 1.00 0.00 Didn't type the following atom: ATOM 3153 QQD LEU 34 1.880 3.330 -2.943 1.00 0.00 Didn't type the following atom: ATOM 3170 QG GLU 35 2.550 4.354 3.346 1.00 0.00 Didn't type the following atom: ATOM 3185 QB ASN 36 8.203 7.995 0.510 1.00 0.00 Didn't type the following atom: ATOM 3219 QD LYS 38 9.658 7.008 -4.160 1.00 0.00 Didn't type the following atom: ATOM 3236 QG2 THR 39 4.164 5.975 -6.434 1.00 0.00 Didn't type the following atom: ATOM 3290 QD ARG 41 -2.786 4.356 -10.558 1.00 0.00 Didn't type the following atom: ATOM 3307 QB PRO 42 2.933 2.239 -6.797 1.00 0.00 Didn't type the following atom: ATOM 3308 QG PRO 42 0.788 2.667 -6.109 1.00 0.00 Didn't type the following atom: ATOM 3309 QD PRO 42 -0.044 4.185 -7.640 1.00 0.00 Didn't type the following atom: ATOM 3360 QR PHE 44 4.244 -0.723 -5.165 1.00 0.00 Didn't type the following atom: ATOM 3381 QD1 LEU 45 -2.335 2.784 -5.945 1.00 0.00 Didn't type the following atom: ATOM 3382 QD2 LEU 45 -4.306 1.811 -8.140 1.00 0.00 Didn't type the following atom: ATOM 3383 QQD LEU 45 -3.321 2.297 -7.042 1.00 0.00 Didn't type the following atom: ATOM 3416 QB GLU 47 1.016 -6.106 -5.767 1.00 0.00 Didn't type the following atom: ATOM 3437 QB LEU 48 -0.311 -1.991 -3.199 1.00 0.00 Didn't type the following atom: ATOM 3438 QD1 LEU 48 1.099 -1.930 -0.369 1.00 0.00 Didn't type the following atom: ATOM 3439 QD2 LEU 48 -0.985 0.095 -1.269 1.00 0.00 Didn't type the following atom: ATOM 3440 QQD LEU 48 0.057 -0.918 -0.819 1.00 0.00 Didn't type the following atom: ATOM 3451 QB ALA 49 -5.862 -2.914 -4.507 1.00 0.00 Didn't type the following atom: ATOM 3474 QB ALA 51 -0.673 -7.054 -0.585 1.00 0.00 Didn't type the following atom: ATOM 3494 QB LEU 52 -4.506 -3.499 1.689 1.00 0.00 Didn't type the following atom: ATOM 3495 QD1 LEU 52 -2.763 -1.324 2.008 1.00 0.00 Didn't type the following atom: ATOM 3496 QD2 LEU 52 -2.308 -3.498 4.192 1.00 0.00 Didn't type the following atom: ATOM 3497 QQD LEU 52 -2.536 -2.412 3.100 1.00 0.00 Didn't type the following atom: ATOM 3522 QG1 VAL 54 -8.166 -1.576 1.827 1.00 0.00 Didn't type the following atom: ATOM 3523 QG2 VAL 54 -6.462 -1.499 -0.755 1.00 0.00 Didn't type the following atom: ATOM 3524 QQG VAL 54 -7.314 -1.538 0.537 1.00 0.00 Didn't type the following atom: ATOM 3593 QB TRP 58 -10.908 1.794 -2.306 1.00 0.00 Didn't type the following atom: ATOM 3613 QB LEU 59 -5.317 1.735 -4.832 1.00 0.00 Didn't type the following atom: ATOM 3614 QD1 LEU 59 -3.771 -0.198 -3.563 1.00 0.00 Didn't type the following atom: ATOM 3615 QD2 LEU 59 -4.022 2.307 -1.760 1.00 0.00 Didn't type the following atom: ATOM 3616 QQD LEU 59 -3.896 1.054 -2.661 1.00 0.00 Didn't type the following atom: ATOM 3638 QD2 LEU 60 -5.157 4.836 -9.658 1.00 0.00 Didn't type the following atom: ATOM 3639 QQD LEU 60 -6.540 4.225 -9.975 1.00 0.00 Didn't type the following atom: ATOM 3663 QA GLY 62 -8.899 6.300 -1.303 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m4.pdb ############========== now at pdbs/nmr/1pra-m4.pdb 1338 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 3812 QG1 ILE 2 -0.537 6.190 -1.180 1.00 0.00 Didn't type the following atom: ATOM 3814 QD1 ILE 2 -2.272 4.673 -1.163 1.00 0.00 Didn't type the following atom: ATOM 3863 QB ARG 5 -4.893 4.295 2.359 1.00 0.00 Didn't type the following atom: ATOM 3865 QD ARG 5 -7.289 5.475 1.245 1.00 0.00 Didn't type the following atom: ATOM 3884 QG1 VAL 6 0.619 0.757 2.523 1.00 0.00 Didn't type the following atom: ATOM 3885 QG2 VAL 6 -1.318 2.420 0.777 1.00 0.00 Didn't type the following atom: ATOM 3886 QQG VAL 6 -0.349 1.589 1.650 1.00 0.00 Didn't type the following atom: ATOM 3909 QB LYS 7 0.438 4.028 7.238 1.00 0.00 Didn't type the following atom: ATOM 3948 QB LYS 9 -4.808 -0.262 5.016 1.00 0.00 Didn't type the following atom: ATOM 3949 QG LYS 9 -6.076 -2.217 4.725 1.00 0.00 Didn't type the following atom: ATOM 3977 QB ARG 10 0.000 -1.254 7.571 1.00 0.00 Didn't type the following atom: ATOM 3978 QG ARG 10 0.540 -3.384 6.469 1.00 0.00 Didn't type the following atom: ATOM 3979 QD ARG 10 2.643 -2.814 7.013 1.00 0.00 Didn't type the following atom: ATOM 3980 QH1 ARG 10 1.977 -1.263 3.911 1.00 0.00 Didn't type the following atom: ATOM 3981 QH2 ARG 10 2.678 1.532 5.419 1.00 0.00 Didn't type the following atom: ATOM 4043 QB LEU 13 -3.101 -5.991 7.960 1.00 0.00 Didn't type the following atom: ATOM 4044 QD1 LEU 13 -4.150 -5.046 5.463 1.00 0.00 Didn't type the following atom: ATOM 4046 QQD LEU 13 -4.641 -6.463 5.893 1.00 0.00 Didn't type the following atom: ATOM 4074 QB LEU 15 1.075 -6.733 7.698 1.00 0.00 Didn't type the following atom: ATOM 4075 QD1 LEU 15 -0.857 -8.571 6.617 1.00 0.00 Didn't type the following atom: ATOM 4111 QB GLN 17 7.021 -1.192 5.995 1.00 0.00 Didn't type the following atom: ATOM 4112 QG GLN 17 4.940 0.063 6.107 1.00 0.00 Didn't type the following atom: ATOM 4140 QB GLU 19 3.818 -8.371 6.929 1.00 0.00 Didn't type the following atom: ATOM 4161 QB LEU 20 2.564 -4.289 4.255 1.00 0.00 Didn't type the following atom: ATOM 4162 QD1 LEU 20 -0.471 -4.689 3.588 1.00 0.00 Didn't type the following atom: ATOM 4163 QD2 LEU 20 1.316 -2.822 1.832 1.00 0.00 Didn't type the following atom: ATOM 4164 QQD LEU 20 0.422 -3.755 2.710 1.00 0.00 Didn't type the following atom: ATOM 4175 QB ALA 21 7.639 -4.921 1.484 1.00 0.00 Didn't type the following atom: ATOM 4220 QD LYS 23 -0.834 -8.567 1.712 1.00 0.00 Didn't type the following atom: ATOM 4222 QZ LYS 23 -2.305 -7.934 3.993 1.00 0.00 Didn't type the following atom: ATOM 4239 QG1 VAL 24 3.113 -4.963 -3.550 1.00 0.00 Didn't type the following atom: ATOM 4240 QG2 VAL 24 1.299 -5.285 -1.117 1.00 0.00 Didn't type the following atom: ATOM 4241 QQG VAL 24 2.206 -5.124 -2.333 1.00 0.00 Didn't type the following atom: ATOM 4264 QG2 THR 26 6.091 -3.980 -2.589 1.00 0.00 Didn't type the following atom: ATOM 4298 QG GLN 28 9.590 -0.020 3.865 1.00 0.00 Didn't type the following atom: ATOM 4331 QB SER 30 7.059 -1.210 -3.098 1.00 0.00 Didn't type the following atom: ATOM 4351 QG1 ILE 31 4.113 -1.204 1.125 1.00 0.00 Didn't type the following atom: ATOM 4352 QG2 ILE 31 4.333 1.074 2.663 1.00 0.00 Didn't type the following atom: ATOM 4353 QD1 ILE 31 5.605 -2.234 -0.237 1.00 0.00 Didn't type the following atom: ATOM 4389 QG GLN 33 7.037 5.159 -4.428 1.00 0.00 Didn't type the following atom: ATOM 4410 QB LEU 34 3.476 3.700 -2.292 1.00 0.00 Didn't type the following atom: ATOM 4411 QD1 LEU 34 1.942 5.633 -4.540 1.00 0.00 Didn't type the following atom: ATOM 4412 QD2 LEU 34 0.774 3.204 -2.937 1.00 0.00 Didn't type the following atom: ATOM 4413 QQD LEU 34 1.358 4.418 -3.738 1.00 0.00 Didn't type the following atom: ATOM 4478 QG LYS 38 7.559 8.174 -4.836 1.00 0.00 Didn't type the following atom: ATOM 4549 QG ARG 41 -1.451 3.203 -10.299 1.00 0.00 Didn't type the following atom: ATOM 4567 QB PRO 42 3.850 1.837 -7.192 1.00 0.00 Didn't type the following atom: ATOM 4568 QG PRO 42 1.863 2.069 -6.108 1.00 0.00 Didn't type the following atom: ATOM 4569 QD PRO 42 0.743 3.684 -7.332 1.00 0.00 Didn't type the following atom: ATOM 4620 QR PHE 44 4.383 -0.564 -5.067 1.00 0.00 Didn't type the following atom: ATOM 4641 QD1 LEU 45 -3.823 1.199 -7.210 1.00 0.00 Didn't type the following atom: ATOM 4642 QD2 LEU 45 -1.496 2.275 -5.482 1.00 0.00 Didn't type the following atom: ATOM 4643 QQD LEU 45 -2.660 1.738 -6.346 1.00 0.00 Didn't type the following atom: ATOM 4676 QB GLU 47 1.086 -6.061 -5.534 1.00 0.00 Didn't type the following atom: ATOM 4697 QB LEU 48 -0.079 -1.932 -3.119 1.00 0.00 Didn't type the following atom: ATOM 4698 QD1 LEU 48 1.737 -1.282 -0.820 1.00 0.00 Didn't type the following atom: ATOM 4699 QD2 LEU 48 -1.044 -0.094 -0.812 1.00 0.00 Didn't type the following atom: ATOM 4700 QQD LEU 48 0.346 -0.688 -0.816 1.00 0.00 Didn't type the following atom: ATOM 4711 QB ALA 49 -5.730 -2.595 -4.782 1.00 0.00 Didn't type the following atom: ATOM 4734 QB ALA 51 -1.082 -6.723 -0.521 1.00 0.00 Didn't type the following atom: ATOM 4754 QB LEU 52 -5.024 -3.055 1.411 1.00 0.00 Didn't type the following atom: ATOM 4755 QD1 LEU 52 -3.159 -0.968 1.721 1.00 0.00 Didn't type the following atom: ATOM 4756 QD2 LEU 52 -2.986 -3.050 4.019 1.00 0.00 Didn't type the following atom: ATOM 4757 QQD LEU 52 -3.073 -2.009 2.871 1.00 0.00 Didn't type the following atom: ATOM 4782 QG1 VAL 54 -8.904 -1.510 1.536 1.00 0.00 Didn't type the following atom: ATOM 4783 QG2 VAL 54 -6.790 -1.208 -0.742 1.00 0.00 Didn't type the following atom: ATOM 4784 QQG VAL 54 -7.847 -1.360 0.397 1.00 0.00 Didn't type the following atom: ATOM 4814 QG2 VAL 56 -5.559 -1.855 -8.153 1.00 0.00 Didn't type the following atom: ATOM 4828 QB ASP 57 -11.653 2.820 -7.470 1.00 0.00 Didn't type the following atom: ATOM 4873 QB LEU 59 -4.632 1.844 -4.533 1.00 0.00 Didn't type the following atom: ATOM 4874 QD1 LEU 59 -3.421 -0.393 -3.275 1.00 0.00 Didn't type the following atom: ATOM 4875 QD2 LEU 59 -3.133 2.109 -1.529 1.00 0.00 Didn't type the following atom: ATOM 4876 QQD LEU 59 -3.277 0.857 -2.402 1.00 0.00 Didn't type the following atom: ATOM 4914 QB ASN 61 -10.621 7.511 -4.455 1.00 0.00 Didn't type the following atom: ATOM 4923 QA GLY 62 -8.190 6.810 -0.717 1.00 0.00 Didn't type the following atom: ATOM 4950 QB SER 64 -16.276 6.465 -2.116 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m5.pdb ############========== now at pdbs/nmr/1pra-m5.pdb 1339 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 Didn't type the following atom: ATOM 5073 QG2 ILE 2 -2.044 6.552 -1.533 1.00 0.00 Didn't type the following atom: ATOM 5074 QD1 ILE 2 -4.821 9.083 -1.519 1.00 0.00 Didn't type the following atom: ATOM 5123 QB ARG 5 -6.052 4.434 2.332 1.00 0.00 Didn't type the following atom: ATOM 5124 QG ARG 5 -5.993 6.844 2.596 1.00 0.00 Didn't type the following atom: ATOM 5125 QD ARG 5 -8.036 5.957 1.532 1.00 0.00 Didn't type the following atom: ATOM 5144 QG1 VAL 6 0.183 1.646 1.916 1.00 0.00 Didn't type the following atom: ATOM 5145 QG2 VAL 6 -1.636 3.594 0.429 1.00 0.00 Didn't type the following atom: ATOM 5146 QQG VAL 6 -0.726 2.619 1.172 1.00 0.00 Didn't type the following atom: ATOM 5208 QB LYS 9 -4.442 -0.845 4.372 1.00 0.00 Didn't type the following atom: ATOM 5209 QG LYS 9 -5.879 -2.671 4.219 1.00 0.00 Didn't type the following atom: ATOM 5237 QB ARG 10 -0.016 -0.678 7.492 1.00 0.00 Didn't type the following atom: ATOM 5238 QG ARG 10 1.577 -2.463 7.634 1.00 0.00 Didn't type the following atom: ATOM 5239 QD ARG 10 1.691 -2.437 5.348 1.00 0.00 Didn't type the following atom: ATOM 5240 QH1 ARG 10 1.380 -0.711 2.853 1.00 0.00 Didn't type the following atom: ATOM 5241 QH2 ARG 10 2.452 1.941 4.418 1.00 0.00 Didn't type the following atom: ATOM 5263 QD1 ILE 11 -1.236 1.627 10.566 1.00 0.00 Didn't type the following atom: ATOM 5303 QB LEU 13 -2.476 -6.061 7.483 1.00 0.00 Didn't type the following atom: ATOM 5304 QD1 LEU 13 -3.191 -4.787 4.909 1.00 0.00 Didn't type the following atom: ATOM 5306 QQD LEU 13 -3.651 -6.252 5.135 1.00 0.00 Didn't type the following atom: ATOM 5334 QB LEU 15 1.407 -6.776 7.936 1.00 0.00 Didn't type the following atom: ATOM 5335 QD1 LEU 15 0.014 -9.101 7.035 1.00 0.00 Didn't type the following atom: ATOM 5337 QQD LEU 15 1.032 -9.392 8.161 1.00 0.00 Didn't type the following atom: ATOM 5372 QG GLN 17 4.757 0.383 6.038 1.00 0.00 Didn't type the following atom: ATOM 5373 QE2 GLN 17 6.752 2.279 4.256 1.00 0.00 Didn't type the following atom: ATOM 5400 QB GLU 19 4.357 -7.454 7.230 1.00 0.00 Didn't type the following atom: ATOM 5421 QB LEU 20 2.629 -4.326 4.302 1.00 0.00 Didn't type the following atom: ATOM 5422 QD1 LEU 20 -0.330 -4.042 3.547 1.00 0.00 Didn't type the following atom: ATOM 5423 QD2 LEU 20 1.897 -3.157 1.495 1.00 0.00 Didn't type the following atom: ATOM 5424 QQD LEU 20 0.784 -3.599 2.521 1.00 0.00 Didn't type the following atom: ATOM 5435 QB ALA 21 7.711 -4.747 1.212 1.00 0.00 Didn't type the following atom: ATOM 5479 QG LYS 23 2.118 -9.839 3.829 1.00 0.00 Didn't type the following atom: ATOM 5499 QG1 VAL 24 3.200 -5.347 -3.802 1.00 0.00 Didn't type the following atom: ATOM 5500 QG2 VAL 24 1.583 -5.346 -1.215 1.00 0.00 Didn't type the following atom: ATOM 5501 QQG VAL 24 2.391 -5.347 -2.509 1.00 0.00 Didn't type the following atom: ATOM 5524 QG2 THR 26 6.207 -4.209 -2.648 1.00 0.00 Didn't type the following atom: ATOM 5558 QG GLN 28 9.281 -1.817 4.150 1.00 0.00 Didn't type the following atom: ATOM 5578 QG GLN 29 12.006 -0.472 -2.851 1.00 0.00 Didn't type the following atom: ATOM 5591 QB SER 30 7.685 -0.721 -3.746 1.00 0.00 Didn't type the following atom: ATOM 5611 QG1 ILE 31 6.286 -2.283 0.624 1.00 0.00 Didn't type the following atom: ATOM 5612 QG2 ILE 31 4.649 -0.111 2.384 1.00 0.00 Didn't type the following atom: ATOM 5613 QD1 ILE 31 4.424 -1.956 -0.715 1.00 0.00 Didn't type the following atom: ATOM 5649 QG GLN 33 7.823 5.631 -4.054 1.00 0.00 Didn't type the following atom: ATOM 5670 QB LEU 34 4.191 3.268 -2.431 1.00 0.00 Didn't type the following atom: ATOM 5671 QD1 LEU 34 2.297 5.061 -4.479 1.00 0.00 Didn't type the following atom: ATOM 5672 QD2 LEU 34 1.622 2.384 -3.106 1.00 0.00 Didn't type the following atom: ATOM 5673 QQD LEU 34 1.960 3.722 -3.792 1.00 0.00 Didn't type the following atom: ATOM 5690 QG GLU 35 3.869 3.493 3.074 1.00 0.00 Didn't type the following atom: ATOM 5738 QG LYS 38 7.992 8.636 -3.826 1.00 0.00 Didn't type the following atom: ATOM 5756 QG2 THR 39 4.729 5.037 -7.778 1.00 0.00 Didn't type the following atom: ATOM 5827 QB PRO 42 3.493 1.303 -7.318 1.00 0.00 Didn't type the following atom: ATOM 5828 QG PRO 42 1.547 2.250 -6.580 1.00 0.00 Didn't type the following atom: ATOM 5829 QD PRO 42 1.102 3.908 -8.106 1.00 0.00 Didn't type the following atom: ATOM 5880 QR PHE 44 4.415 -1.060 -5.628 1.00 0.00 Didn't type the following atom: ATOM 5901 QD1 LEU 45 -2.409 2.213 -9.658 1.00 0.00 Didn't type the following atom: ATOM 5902 QD2 LEU 45 -2.386 1.636 -6.564 1.00 0.00 Didn't type the following atom: ATOM 5903 QQD LEU 45 -2.398 1.925 -8.111 1.00 0.00 Didn't type the following atom: ATOM 5936 QB GLU 47 0.955 -6.550 -5.520 1.00 0.00 Didn't type the following atom: ATOM 5957 QB LEU 48 -0.463 -1.811 -3.670 1.00 0.00 Didn't type the following atom: ATOM 5958 QD1 LEU 48 1.252 -1.871 -0.936 1.00 0.00 Didn't type the following atom: ATOM 5959 QD2 LEU 48 -0.160 0.551 -2.105 1.00 0.00 Didn't type the following atom: ATOM 5960 QQD LEU 48 0.546 -0.659 -1.520 1.00 0.00 Didn't type the following atom: ATOM 5971 QB ALA 49 -5.783 -2.801 -4.797 1.00 0.00 Didn't type the following atom: ATOM 5994 QB ALA 51 -0.834 -6.778 0.171 1.00 0.00 Didn't type the following atom: ATOM 6014 QB LEU 52 -5.300 -2.659 0.532 1.00 0.00 Didn't type the following atom: ATOM 6015 QD1 LEU 52 -3.983 -0.255 1.895 1.00 0.00 Didn't type the following atom: ATOM 6016 QD2 LEU 52 -2.005 -2.635 1.868 1.00 0.00 Didn't type the following atom: ATOM 6017 QQD LEU 52 -2.994 -1.445 1.881 1.00 0.00 Didn't type the following atom: ATOM 6042 QG1 VAL 54 -10.213 -1.482 1.375 1.00 0.00 Didn't type the following atom: ATOM 6043 QG2 VAL 54 -7.425 -1.296 -0.174 1.00 0.00 Didn't type the following atom: ATOM 6044 QQG VAL 54 -8.818 -1.390 0.601 1.00 0.00 Didn't type the following atom: ATOM 6073 QG1 VAL 56 -5.435 1.155 -8.629 1.00 0.00 Didn't type the following atom: ATOM 6074 QG2 VAL 56 -5.589 -1.763 -7.644 1.00 0.00 Didn't type the following atom: ATOM 6133 QB LEU 59 -4.955 2.053 -3.874 1.00 0.00 Didn't type the following atom: ATOM 6134 QD1 LEU 59 -3.612 -0.186 -3.055 1.00 0.00 Didn't type the following atom: ATOM 6135 QD2 LEU 59 -3.521 2.072 -0.897 1.00 0.00 Didn't type the following atom: ATOM 6136 QQD LEU 59 -3.566 0.943 -1.977 1.00 0.00 Didn't type the following atom: ATOM 6158 QD2 LEU 60 -3.670 4.534 -6.731 1.00 0.00 Didn't type the following atom: ATOM 6159 QQD LEU 60 -3.856 5.850 -7.529 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m6.pdb ############========== now at pdbs/nmr/1pra-m6.pdb 1340 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 6332 QG1 ILE 2 -0.528 6.887 -0.708 1.00 0.00 Didn't type the following atom: ATOM 6333 QG2 ILE 2 0.498 9.589 0.231 1.00 0.00 Didn't type the following atom: ATOM 6334 QD1 ILE 2 -1.616 7.443 -2.670 1.00 0.00 Didn't type the following atom: ATOM 6383 QB ARG 5 -5.119 4.492 2.268 1.00 0.00 Didn't type the following atom: ATOM 6385 QD ARG 5 -7.022 6.377 1.363 1.00 0.00 Didn't type the following atom: ATOM 6404 QG1 VAL 6 0.647 1.010 2.258 1.00 0.00 Didn't type the following atom: ATOM 6405 QG2 VAL 6 -0.746 3.447 0.925 1.00 0.00 Didn't type the following atom: ATOM 6406 QQG VAL 6 -0.049 2.228 1.592 1.00 0.00 Didn't type the following atom: ATOM 6429 QB LYS 7 0.168 4.070 7.523 1.00 0.00 Didn't type the following atom: ATOM 6430 QG LYS 7 0.639 2.511 9.404 1.00 0.00 Didn't type the following atom: ATOM 6468 QB LYS 9 -5.047 -0.450 4.724 1.00 0.00 Didn't type the following atom: ATOM 6469 QG LYS 9 -6.034 -2.629 4.659 1.00 0.00 Didn't type the following atom: ATOM 6471 QE LYS 9 -8.901 -3.057 5.605 1.00 0.00 Didn't type the following atom: ATOM 6497 QB ARG 10 -0.253 -0.864 7.535 1.00 0.00 Didn't type the following atom: ATOM 6498 QG ARG 10 1.032 -2.942 7.391 1.00 0.00 Didn't type the following atom: ATOM 6499 QD ARG 10 1.917 -1.891 5.558 1.00 0.00 Didn't type the following atom: ATOM 6500 QH1 ARG 10 1.455 1.244 4.686 1.00 0.00 Didn't type the following atom: ATOM 6542 QG GLN 12 -7.214 -3.388 8.675 1.00 0.00 Didn't type the following atom: ATOM 6563 QB LEU 13 -3.111 -5.805 7.967 1.00 0.00 Didn't type the following atom: ATOM 6594 QB LEU 15 1.063 -6.574 7.893 1.00 0.00 Didn't type the following atom: ATOM 6595 QD1 LEU 15 0.047 -8.880 6.698 1.00 0.00 Didn't type the following atom: ATOM 6597 QQD LEU 15 0.259 -9.148 8.190 1.00 0.00 Didn't type the following atom: ATOM 6631 QB GLN 17 7.036 -1.010 5.926 1.00 0.00 Didn't type the following atom: ATOM 6632 QG GLN 17 5.063 0.323 6.449 1.00 0.00 Didn't type the following atom: ATOM 6660 QB GLU 19 3.900 -7.643 6.934 1.00 0.00 Didn't type the following atom: ATOM 6681 QB LEU 20 2.949 -3.888 4.051 1.00 0.00 Didn't type the following atom: ATOM 6682 QD1 LEU 20 -0.140 -4.491 4.212 1.00 0.00 Didn't type the following atom: ATOM 6683 QD2 LEU 20 1.166 -2.261 2.316 1.00 0.00 Didn't type the following atom: ATOM 6684 QQD LEU 20 0.514 -3.376 3.264 1.00 0.00 Didn't type the following atom: ATOM 6695 QB ALA 21 7.633 -4.759 1.176 1.00 0.00 Didn't type the following atom: ATOM 6738 QB LYS 23 0.915 -8.919 1.317 1.00 0.00 Didn't type the following atom: ATOM 6740 QD LYS 23 0.709 -9.200 4.169 1.00 0.00 Didn't type the following atom: ATOM 6759 QG1 VAL 24 3.237 -4.509 -3.706 1.00 0.00 Didn't type the following atom: ATOM 6760 QG2 VAL 24 2.125 -4.695 -0.832 1.00 0.00 Didn't type the following atom: ATOM 6761 QQG VAL 24 2.681 -4.602 -2.269 1.00 0.00 Didn't type the following atom: ATOM 6784 QG2 THR 26 6.342 -3.987 -3.096 1.00 0.00 Didn't type the following atom: ATOM 6818 QG GLN 28 9.415 -0.547 3.707 1.00 0.00 Didn't type the following atom: ATOM 6851 QB SER 30 6.880 -0.958 -3.316 1.00 0.00 Didn't type the following atom: ATOM 6871 QG1 ILE 31 3.917 -1.224 0.818 1.00 0.00 Didn't type the following atom: ATOM 6872 QG2 ILE 31 4.200 0.848 2.627 1.00 0.00 Didn't type the following atom: ATOM 6873 QD1 ILE 31 5.396 -2.163 -0.615 1.00 0.00 Didn't type the following atom: ATOM 6889 QB GLU 32 9.652 2.880 2.201 1.00 0.00 Didn't type the following atom: ATOM 6930 QB LEU 34 3.677 3.452 -1.755 1.00 0.00 Didn't type the following atom: ATOM 6931 QD1 LEU 34 1.115 5.622 -2.046 1.00 0.00 Didn't type the following atom: ATOM 6932 QD2 LEU 34 2.367 4.501 -4.570 1.00 0.00 Didn't type the following atom: ATOM 6933 QQD LEU 34 1.741 5.061 -3.307 1.00 0.00 Didn't type the following atom: ATOM 6950 QG GLU 35 3.005 4.546 2.840 1.00 0.00 Didn't type the following atom: ATOM 6997 QB LYS 38 8.757 7.463 -4.064 1.00 0.00 Didn't type the following atom: ATOM 7016 QG2 THR 39 4.691 5.201 -6.720 1.00 0.00 Didn't type the following atom: ATOM 7087 QB PRO 42 3.280 2.012 -7.597 1.00 0.00 Didn't type the following atom: ATOM 7088 QG PRO 42 1.163 2.627 -7.011 1.00 0.00 Didn't type the following atom: ATOM 7140 QR PHE 44 4.078 -0.474 -5.302 1.00 0.00 Didn't type the following atom: ATOM 7161 QD1 LEU 45 -1.524 2.685 -6.168 1.00 0.00 Didn't type the following atom: ATOM 7162 QD2 LEU 45 -3.693 2.225 -8.293 1.00 0.00 Didn't type the following atom: ATOM 7163 QQD LEU 45 -2.608 2.455 -7.231 1.00 0.00 Didn't type the following atom: ATOM 7196 QB GLU 47 1.299 -5.911 -5.722 1.00 0.00 Didn't type the following atom: ATOM 7217 QB LEU 48 0.113 -2.058 -3.066 1.00 0.00 Didn't type the following atom: ATOM 7218 QD1 LEU 48 1.497 -0.959 -0.736 1.00 0.00 Didn't type the following atom: ATOM 7219 QD2 LEU 48 -1.554 -0.490 -0.918 1.00 0.00 Didn't type the following atom: ATOM 7220 QQD LEU 48 -0.029 -0.725 -0.827 1.00 0.00 Didn't type the following atom: ATOM 7231 QB ALA 49 -5.510 -2.696 -4.475 1.00 0.00 Didn't type the following atom: ATOM 7254 QB ALA 51 -0.601 -6.904 -0.176 1.00 0.00 Didn't type the following atom: ATOM 7274 QB LEU 52 -4.819 -3.406 1.301 1.00 0.00 Didn't type the following atom: ATOM 7275 QD1 LEU 52 -3.484 -3.809 4.511 1.00 0.00 Didn't type the following atom: ATOM 7276 QD2 LEU 52 -1.941 -2.551 2.170 1.00 0.00 Didn't type the following atom: ATOM 7277 QQD LEU 52 -2.712 -3.180 3.340 1.00 0.00 Didn't type the following atom: ATOM 7302 QG1 VAL 54 -8.829 -1.655 1.468 1.00 0.00 Didn't type the following atom: ATOM 7303 QG2 VAL 54 -6.604 -1.684 -0.709 1.00 0.00 Didn't type the following atom: ATOM 7304 QQG VAL 54 -7.716 -1.670 0.380 1.00 0.00 Didn't type the following atom: ATOM 7333 QG1 VAL 56 -6.417 0.784 -9.231 1.00 0.00 Didn't type the following atom: ATOM 7393 QB LEU 59 -5.033 1.925 -4.958 1.00 0.00 Didn't type the following atom: ATOM 7394 QD1 LEU 59 -3.240 -0.111 -4.043 1.00 0.00 Didn't type the following atom: ATOM 7395 QD2 LEU 59 -3.325 2.277 -2.046 1.00 0.00 Didn't type the following atom: ATOM 7396 QQD LEU 59 -3.282 1.083 -3.044 1.00 0.00 Didn't type the following atom: ATOM 7443 QA GLY 62 -8.414 6.513 -0.364 1.00 0.00 Didn't type the following atom: ATOM 7510 QB ASN 67 -17.338 1.098 -0.790 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m7.pdb ############========== now at pdbs/nmr/1pra-m7.pdb 1341 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 7592 QG1 ILE 2 -0.523 6.131 -0.422 1.00 0.00 Didn't type the following atom: ATOM 7593 QG2 ILE 2 0.754 9.016 0.240 1.00 0.00 Didn't type the following atom: ATOM 7594 QD1 ILE 2 -0.412 6.871 -2.615 1.00 0.00 Didn't type the following atom: ATOM 7643 QB ARG 5 -4.500 4.310 2.099 1.00 0.00 Didn't type the following atom: ATOM 7645 QD ARG 5 -6.908 5.655 0.758 1.00 0.00 Didn't type the following atom: ATOM 7646 QH1 ARG 5 -4.032 4.074 -0.394 1.00 0.00 Didn't type the following atom: ATOM 7664 QG1 VAL 6 0.792 0.687 3.061 1.00 0.00 Didn't type the following atom: ATOM 7665 QG2 VAL 6 -0.637 2.549 1.082 1.00 0.00 Didn't type the following atom: ATOM 7666 QQG VAL 6 0.077 1.618 2.071 1.00 0.00 Didn't type the following atom: ATOM 7690 QG LYS 7 0.323 3.069 9.750 1.00 0.00 Didn't type the following atom: ATOM 7728 QB LYS 9 -4.865 -0.414 4.770 1.00 0.00 Didn't type the following atom: ATOM 7730 QD LYS 9 -5.855 -3.339 5.581 1.00 0.00 Didn't type the following atom: ATOM 7731 QE LYS 9 -7.067 -4.520 4.036 1.00 0.00 Didn't type the following atom: ATOM 7757 QB ARG 10 -0.333 -1.036 7.181 1.00 0.00 Didn't type the following atom: ATOM 7758 QG ARG 10 0.579 -2.782 8.631 1.00 0.00 Didn't type the following atom: ATOM 7759 QD ARG 10 2.365 -2.470 7.202 1.00 0.00 Didn't type the following atom: ATOM 7783 QD1 ILE 11 -1.095 1.646 11.289 1.00 0.00 Didn't type the following atom: ATOM 7802 QG GLN 12 -6.733 -3.045 8.481 1.00 0.00 Didn't type the following atom: ATOM 7823 QB LEU 13 -3.071 -5.787 7.937 1.00 0.00 Didn't type the following atom: ATOM 7854 QB LEU 15 1.457 -6.471 7.930 1.00 0.00 Didn't type the following atom: ATOM 7855 QD1 LEU 15 -0.358 -8.218 6.657 1.00 0.00 Didn't type the following atom: ATOM 7857 QQD LEU 15 0.135 -8.819 7.993 1.00 0.00 Didn't type the following atom: ATOM 7891 QB GLN 17 6.923 -0.873 5.717 1.00 0.00 Didn't type the following atom: ATOM 7892 QG GLN 17 4.696 0.080 5.971 1.00 0.00 Didn't type the following atom: ATOM 7893 QE2 GLN 17 6.639 2.448 4.779 1.00 0.00 Didn't type the following atom: ATOM 7920 QB GLU 19 3.922 -8.062 6.636 1.00 0.00 Didn't type the following atom: ATOM 7941 QB LEU 20 3.069 -3.786 4.140 1.00 0.00 Didn't type the following atom: ATOM 7942 QD1 LEU 20 0.852 -2.116 4.009 1.00 0.00 Didn't type the following atom: ATOM 7943 QD2 LEU 20 1.785 -3.038 1.202 1.00 0.00 Didn't type the following atom: ATOM 7944 QQD LEU 20 1.319 -2.577 2.605 1.00 0.00 Didn't type the following atom: ATOM 7955 QB ALA 21 7.631 -4.710 0.937 1.00 0.00 Didn't type the following atom: ATOM 7998 QB LYS 23 0.853 -8.856 1.227 1.00 0.00 Didn't type the following atom: ATOM 8000 QD LYS 23 2.143 -9.610 3.747 1.00 0.00 Didn't type the following atom: ATOM 8019 QG1 VAL 24 3.032 -4.716 -4.139 1.00 0.00 Didn't type the following atom: ATOM 8020 QG2 VAL 24 1.891 -4.745 -1.258 1.00 0.00 Didn't type the following atom: ATOM 8021 QQG VAL 24 2.461 -4.730 -2.699 1.00 0.00 Didn't type the following atom: ATOM 8044 QG2 THR 26 6.324 -3.774 -2.936 1.00 0.00 Didn't type the following atom: ATOM 8078 QG GLN 28 9.642 -0.313 3.747 1.00 0.00 Didn't type the following atom: ATOM 8111 QB SER 30 7.267 -0.576 -3.412 1.00 0.00 Didn't type the following atom: ATOM 8131 QG1 ILE 31 4.085 -1.209 0.572 1.00 0.00 Didn't type the following atom: ATOM 8132 QG2 ILE 31 4.106 0.820 2.425 1.00 0.00 Didn't type the following atom: ATOM 8133 QD1 ILE 31 5.706 -2.075 -0.766 1.00 0.00 Didn't type the following atom: ATOM 8149 QB GLU 32 9.579 2.898 2.422 1.00 0.00 Didn't type the following atom: ATOM 8150 QG GLU 32 9.969 5.231 3.091 1.00 0.00 Didn't type the following atom: ATOM 8168 QB GLN 33 9.360 5.185 -2.566 1.00 0.00 Didn't type the following atom: ATOM 8169 QG GLN 33 7.215 5.496 -3.781 1.00 0.00 Didn't type the following atom: ATOM 8190 QB LEU 34 3.825 3.686 -1.771 1.00 0.00 Didn't type the following atom: ATOM 8191 QD1 LEU 34 2.044 5.211 -4.077 1.00 0.00 Didn't type the following atom: ATOM 8192 QD2 LEU 34 1.131 2.850 -2.276 1.00 0.00 Didn't type the following atom: ATOM 8193 QQD LEU 34 1.587 4.030 -3.176 1.00 0.00 Didn't type the following atom: ATOM 8210 QG GLU 35 4.101 3.927 2.810 1.00 0.00 Didn't type the following atom: ATOM 8258 QG LYS 38 7.495 9.097 -2.486 1.00 0.00 Didn't type the following atom: ATOM 8276 QG2 THR 39 4.269 4.914 -7.429 1.00 0.00 Didn't type the following atom: ATOM 8330 QD ARG 41 -2.452 4.082 -11.053 1.00 0.00 Didn't type the following atom: ATOM 8347 QB PRO 42 3.221 1.241 -7.319 1.00 0.00 Didn't type the following atom: ATOM 8348 QG PRO 42 1.325 2.202 -6.487 1.00 0.00 Didn't type the following atom: ATOM 8400 QR PHE 44 4.143 -0.779 -5.701 1.00 0.00 Didn't type the following atom: ATOM 8421 QD1 LEU 45 -2.270 2.084 -9.733 1.00 0.00 Didn't type the following atom: ATOM 8422 QD2 LEU 45 -3.418 1.305 -6.949 1.00 0.00 Didn't type the following atom: ATOM 8423 QQD LEU 45 -2.844 1.695 -8.341 1.00 0.00 Didn't type the following atom: ATOM 8456 QB GLU 47 1.157 -6.193 -5.776 1.00 0.00 Didn't type the following atom: ATOM 8477 QB LEU 48 -0.215 -2.140 -3.491 1.00 0.00 Didn't type the following atom: ATOM 8478 QD1 LEU 48 1.510 -0.947 -1.421 1.00 0.00 Didn't type the following atom: ATOM 8479 QD2 LEU 48 -1.500 -0.505 -1.124 1.00 0.00 Didn't type the following atom: ATOM 8480 QQD LEU 48 0.006 -0.727 -1.273 1.00 0.00 Didn't type the following atom: ATOM 8491 QB ALA 49 -5.754 -3.113 -4.911 1.00 0.00 Didn't type the following atom: ATOM 8514 QB ALA 51 -0.687 -6.890 -0.488 1.00 0.00 Didn't type the following atom: ATOM 8534 QB LEU 52 -4.723 -3.493 1.743 1.00 0.00 Didn't type the following atom: ATOM 8535 QD1 LEU 52 -2.736 -1.482 1.862 1.00 0.00 Didn't type the following atom: ATOM 8536 QD2 LEU 52 -2.411 -3.614 4.124 1.00 0.00 Didn't type the following atom: ATOM 8537 QQD LEU 52 -2.574 -2.548 2.993 1.00 0.00 Didn't type the following atom: ATOM 8562 QG1 VAL 54 -8.096 -1.600 1.645 1.00 0.00 Didn't type the following atom: ATOM 8563 QG2 VAL 54 -6.454 -1.391 -0.989 1.00 0.00 Didn't type the following atom: ATOM 8564 QQG VAL 54 -7.274 -1.495 0.328 1.00 0.00 Didn't type the following atom: ATOM 8633 QB TRP 58 -10.330 2.035 -2.395 1.00 0.00 Didn't type the following atom: ATOM 8653 QB LEU 59 -4.909 1.780 -4.811 1.00 0.00 Didn't type the following atom: ATOM 8654 QD1 LEU 59 -3.695 -0.522 -3.622 1.00 0.00 Didn't type the following atom: ATOM 8655 QD2 LEU 59 -2.836 2.194 -2.322 1.00 0.00 Didn't type the following atom: ATOM 8656 QQD LEU 59 -3.266 0.836 -2.972 1.00 0.00 Didn't type the following atom: ATOM 8677 QD1 LEU 60 -4.857 6.097 -9.835 1.00 0.00 Didn't type the following atom: ATOM 8678 QD2 LEU 60 -4.691 3.526 -8.146 1.00 0.00 Didn't type the following atom: ATOM 8679 QQD LEU 60 -4.773 4.812 -8.990 1.00 0.00 Didn't type the following atom: ATOM 8703 QA GLY 62 -7.947 6.774 -0.967 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m8.pdb ############========== now at pdbs/nmr/1pra-m8.pdb 1342 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 8852 QG1 ILE 2 -2.435 8.017 -2.064 1.00 0.00 Didn't type the following atom: ATOM 8853 QG2 ILE 2 -2.086 5.275 -1.178 1.00 0.00 Didn't type the following atom: ATOM 8854 QD1 ILE 2 -0.504 9.312 -2.096 1.00 0.00 Didn't type the following atom: ATOM 8903 QB ARG 5 -5.230 5.029 2.273 1.00 0.00 Didn't type the following atom: ATOM 8924 QG1 VAL 6 0.192 0.832 2.533 1.00 0.00 Didn't type the following atom: ATOM 8925 QG2 VAL 6 -1.719 2.282 0.575 1.00 0.00 Didn't type the following atom: ATOM 8926 QQG VAL 6 -0.763 1.557 1.554 1.00 0.00 Didn't type the following atom: ATOM 8949 QB LYS 7 0.045 4.046 6.998 1.00 0.00 Didn't type the following atom: ATOM 8950 QG LYS 7 1.374 2.709 8.501 1.00 0.00 Didn't type the following atom: ATOM 8988 QB LYS 9 -5.365 -0.344 4.823 1.00 0.00 Didn't type the following atom: ATOM 8990 QD LYS 9 -6.733 -2.860 4.598 1.00 0.00 Didn't type the following atom: ATOM 8991 QE LYS 9 -8.999 -3.010 5.520 1.00 0.00 Didn't type the following atom: ATOM 9017 QB ARG 10 -0.539 -1.151 7.334 1.00 0.00 Didn't type the following atom: ATOM 9018 QG ARG 10 -0.011 -3.107 5.963 1.00 0.00 Didn't type the following atom: ATOM 9019 QD ARG 10 2.097 -3.035 6.668 1.00 0.00 Didn't type the following atom: ATOM 9043 QD1 ILE 11 -0.444 1.147 10.652 1.00 0.00 Didn't type the following atom: ATOM 9062 QG GLN 12 -7.209 -3.013 8.805 1.00 0.00 Didn't type the following atom: ATOM 9083 QB LEU 13 -3.560 -5.962 7.989 1.00 0.00 Didn't type the following atom: ATOM 9084 QD1 LEU 13 -4.910 -5.672 5.447 1.00 0.00 Didn't type the following atom: ATOM 9086 QQD LEU 13 -5.016 -7.068 6.129 1.00 0.00 Didn't type the following atom: ATOM 9114 QB LEU 15 0.737 -6.373 7.578 1.00 0.00 Didn't type the following atom: ATOM 9115 QD1 LEU 15 -1.282 -8.094 6.495 1.00 0.00 Didn't type the following atom: ATOM 9117 QQD LEU 15 -0.180 -8.847 7.253 1.00 0.00 Didn't type the following atom: ATOM 9151 QB GLN 17 6.675 -1.027 5.557 1.00 0.00 Didn't type the following atom: ATOM 9152 QG GLN 17 4.555 0.134 5.923 1.00 0.00 Didn't type the following atom: ATOM 9180 QB GLU 19 3.452 -7.919 6.850 1.00 0.00 Didn't type the following atom: ATOM 9201 QB LEU 20 2.778 -4.039 3.873 1.00 0.00 Didn't type the following atom: ATOM 9202 QD1 LEU 20 -0.224 -4.670 3.036 1.00 0.00 Didn't type the following atom: ATOM 9203 QD2 LEU 20 1.437 -2.138 2.187 1.00 0.00 Didn't type the following atom: ATOM 9204 QQD LEU 20 0.606 -3.404 2.612 1.00 0.00 Didn't type the following atom: ATOM 9215 QB ALA 21 7.777 -4.787 1.366 1.00 0.00 Didn't type the following atom: ATOM 9234 QG GLN 22 5.860 -10.238 3.159 1.00 0.00 Didn't type the following atom: ATOM 9259 QG LYS 23 1.012 -8.475 1.007 1.00 0.00 Didn't type the following atom: ATOM 9260 QD LYS 23 0.485 -8.128 3.199 1.00 0.00 Didn't type the following atom: ATOM 9279 QG1 VAL 24 3.489 -4.941 -3.755 1.00 0.00 Didn't type the following atom: ATOM 9280 QG2 VAL 24 1.770 -5.137 -1.252 1.00 0.00 Didn't type the following atom: ATOM 9281 QQG VAL 24 2.628 -5.039 -2.504 1.00 0.00 Didn't type the following atom: ATOM 9304 QG2 THR 26 6.403 -3.849 -2.700 1.00 0.00 Didn't type the following atom: ATOM 9338 QG GLN 28 8.816 -1.145 4.512 1.00 0.00 Didn't type the following atom: ATOM 9371 QB SER 30 8.101 -0.460 -3.769 1.00 0.00 Didn't type the following atom: ATOM 9391 QG1 ILE 31 6.188 -2.059 0.443 1.00 0.00 Didn't type the following atom: ATOM 9392 QG2 ILE 31 4.471 0.207 2.056 1.00 0.00 Didn't type the following atom: ATOM 9393 QD1 ILE 31 4.466 -1.620 -1.032 1.00 0.00 Didn't type the following atom: ATOM 9409 QB GLU 32 9.750 3.260 2.587 1.00 0.00 Didn't type the following atom: ATOM 9450 QB LEU 34 4.788 3.495 -2.710 1.00 0.00 Didn't type the following atom: ATOM 9451 QD1 LEU 34 2.660 5.062 -4.676 1.00 0.00 Didn't type the following atom: ATOM 9452 QD2 LEU 34 2.249 2.375 -3.208 1.00 0.00 Didn't type the following atom: ATOM 9453 QQD LEU 34 2.454 3.718 -3.942 1.00 0.00 Didn't type the following atom: ATOM 9470 QG GLU 35 2.727 3.988 1.624 1.00 0.00 Didn't type the following atom: ATOM 9485 QB ASN 36 7.894 8.852 0.159 1.00 0.00 Didn't type the following atom: ATOM 9519 QD LYS 38 6.868 11.827 -2.207 1.00 0.00 Didn't type the following atom: ATOM 9536 QG2 THR 39 3.862 5.662 -8.061 1.00 0.00 Didn't type the following atom: ATOM 9563 QZ LYS 40 -3.619 9.062 -4.872 1.00 0.00 Didn't type the following atom: ATOM 9607 QB PRO 42 3.118 1.794 -6.975 1.00 0.00 Didn't type the following atom: ATOM 9608 QG PRO 42 0.882 1.859 -6.382 1.00 0.00 Didn't type the following atom: ATOM 9635 QG ARG 43 5.151 -1.935 -9.481 1.00 0.00 Didn't type the following atom: ATOM 9660 QR PHE 44 4.265 -0.923 -5.254 1.00 0.00 Didn't type the following atom: ATOM 9681 QD1 LEU 45 -2.444 2.156 -9.805 1.00 0.00 Didn't type the following atom: ATOM 9682 QD2 LEU 45 -3.872 1.023 -7.287 1.00 0.00 Didn't type the following atom: ATOM 9683 QQD LEU 45 -3.158 1.589 -8.546 1.00 0.00 Didn't type the following atom: ATOM 9716 QB GLU 47 1.252 -6.566 -5.632 1.00 0.00 Didn't type the following atom: ATOM 9737 QB LEU 48 -0.714 -2.003 -3.780 1.00 0.00 Didn't type the following atom: ATOM 9738 QD1 LEU 48 -2.473 -1.332 -1.004 1.00 0.00 Didn't type the following atom: ATOM 9739 QD2 LEU 48 0.550 -2.004 -0.733 1.00 0.00 Didn't type the following atom: ATOM 9740 QQD LEU 48 -0.961 -1.669 -0.868 1.00 0.00 Didn't type the following atom: ATOM 9774 QB ALA 51 -0.634 -6.334 -0.253 1.00 0.00 Didn't type the following atom: ATOM 9794 QB LEU 52 -4.907 -2.925 1.338 1.00 0.00 Didn't type the following atom: ATOM 9795 QD1 LEU 52 -3.331 -3.195 4.459 1.00 0.00 Didn't type the following atom: ATOM 9796 QD2 LEU 52 -1.982 -2.010 2.037 1.00 0.00 Didn't type the following atom: ATOM 9797 QQD LEU 52 -2.657 -2.603 3.248 1.00 0.00 Didn't type the following atom: ATOM 9822 QG1 VAL 54 -8.646 -1.596 1.644 1.00 0.00 Didn't type the following atom: ATOM 9823 QG2 VAL 54 -6.550 -1.440 -0.667 1.00 0.00 Didn't type the following atom: ATOM 9824 QQG VAL 54 -7.599 -1.518 0.489 1.00 0.00 Didn't type the following atom: ATOM 9893 QB TRP 58 -10.431 1.897 -2.412 1.00 0.00 Didn't type the following atom: ATOM 9913 QB LEU 59 -4.983 1.914 -5.079 1.00 0.00 Didn't type the following atom: ATOM 9914 QD1 LEU 59 -4.192 -0.664 -4.256 1.00 0.00 Didn't type the following atom: ATOM 9915 QD2 LEU 59 -3.360 1.603 -2.199 1.00 0.00 Didn't type the following atom: ATOM 9916 QQD LEU 59 -3.776 0.470 -3.227 1.00 0.00 Didn't type the following atom: ATOM 9937 QD1 LEU 60 -5.472 6.628 -9.961 1.00 0.00 Didn't type the following atom: ATOM 9938 QD2 LEU 60 -4.731 4.049 -8.383 1.00 0.00 Didn't type the following atom: ATOM 9939 QQD LEU 60 -5.101 5.338 -9.172 1.00 0.00 Didn't type the following atom: ATOM 9963 QA GLY 62 -8.327 6.194 -0.893 1.00 0.00 Didn't type the following atom: ATOM 10015 QB SER 66 -10.259 -0.558 6.920 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1pra-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pra-m9.pdb ############========== now at pdbs/nmr/1pra-m9.pdb 1343 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 10112 QG1 ILE 2 -1.530 6.006 -0.539 1.00 0.00 Didn't type the following atom: ATOM 10113 QG2 ILE 2 -0.162 9.027 -0.296 1.00 0.00 Didn't type the following atom: ATOM 10114 QD1 ILE 2 -0.694 6.488 -2.641 1.00 0.00 Didn't type the following atom: ATOM 10163 QB ARG 5 -4.691 4.408 1.668 1.00 0.00 Didn't type the following atom: ATOM 10165 QD ARG 5 -6.901 5.253 0.165 1.00 0.00 Didn't type the following atom: ATOM 10166 QH1 ARG 5 -4.359 6.008 -1.721 1.00 0.00 Didn't type the following atom: ATOM 10184 QG1 VAL 6 0.594 0.920 2.888 1.00 0.00 Didn't type the following atom: ATOM 10185 QG2 VAL 6 -0.986 2.410 0.665 1.00 0.00 Didn't type the following atom: ATOM 10186 QQG VAL 6 -0.196 1.665 1.776 1.00 0.00 Didn't type the following atom: ATOM 10248 QB LYS 9 -4.814 -0.345 4.494 1.00 0.00 Didn't type the following atom: ATOM 10249 QG LYS 9 -5.930 -2.304 4.026 1.00 0.00 Didn't type the following atom: ATOM 10277 QB ARG 10 -0.084 -0.829 7.695 1.00 0.00 Didn't type the following atom: ATOM 10278 QG ARG 10 1.354 -2.740 7.726 1.00 0.00 Didn't type the following atom: ATOM 10279 QD ARG 10 1.497 -2.557 5.432 1.00 0.00 Didn't type the following atom: ATOM 10280 QH1 ARG 10 2.295 -1.230 2.999 1.00 0.00 Didn't type the following atom: ATOM 10281 QH2 ARG 10 3.399 1.374 4.434 1.00 0.00 Didn't type the following atom: ATOM 10303 QD1 ILE 11 -1.026 1.309 10.999 1.00 0.00 Didn't type the following atom: ATOM 10343 QB LEU 13 -2.760 -6.219 7.584 1.00 0.00 Didn't type the following atom: ATOM 10344 QD1 LEU 13 -3.790 -5.286 4.948 1.00 0.00 Didn't type the following atom: ATOM 10346 QQD LEU 13 -4.041 -6.749 5.348 1.00 0.00 Didn't type the following atom: ATOM 10374 QB LEU 15 1.160 -6.852 7.868 1.00 0.00 Didn't type the following atom: ATOM 10375 QD1 LEU 15 -0.235 -9.100 6.846 1.00 0.00 Didn't type the following atom: ATOM 10411 QB GLN 17 6.737 -0.770 5.844 1.00 0.00 Didn't type the following atom: ATOM 10413 QE2 GLN 17 6.281 2.316 5.029 1.00 0.00 Didn't type the following atom: ATOM 10440 QB GLU 19 4.208 -7.628 7.124 1.00 0.00 Didn't type the following atom: ATOM 10461 QB LEU 20 2.614 -4.308 3.986 1.00 0.00 Didn't type the following atom: ATOM 10462 QD1 LEU 20 -0.175 -4.265 2.862 1.00 0.00 Didn't type the following atom: ATOM 10463 QD2 LEU 20 2.121 -3.169 1.082 1.00 0.00 Didn't type the following atom: ATOM 10464 QQD LEU 20 0.973 -3.717 1.972 1.00 0.00 Didn't type the following atom: ATOM 10475 QB ALA 21 7.878 -4.610 1.244 1.00 0.00 Didn't type the following atom: ATOM 10519 QG LYS 23 1.746 -8.512 1.536 1.00 0.00 Didn't type the following atom: ATOM 10539 QG1 VAL 24 3.399 -5.398 -3.972 1.00 0.00 Didn't type the following atom: ATOM 10540 QG2 VAL 24 2.133 -5.521 -1.189 1.00 0.00 Didn't type the following atom: ATOM 10541 QQG VAL 24 2.766 -5.459 -2.580 1.00 0.00 Didn't type the following atom: ATOM 10564 QG2 THR 26 6.463 -4.037 -2.594 1.00 0.00 Didn't type the following atom: ATOM 10598 QG GLN 28 9.878 -0.582 3.733 1.00 0.00 Didn't type the following atom: ATOM 10631 QB SER 30 7.968 -0.245 -3.774 1.00 0.00 Didn't type the following atom: ATOM 10651 QG1 ILE 31 6.746 -2.023 0.665 1.00 0.00 Didn't type the following atom: ATOM 10652 QG2 ILE 31 5.122 -0.023 2.513 1.00 0.00 Didn't type the following atom: ATOM 10653 QD1 ILE 31 5.019 -1.629 -0.807 1.00 0.00 Didn't type the following atom: ATOM 10690 QE2 GLN 33 6.672 3.782 -4.379 1.00 0.00 Didn't type the following atom: ATOM 10710 QB LEU 34 4.564 3.338 -2.222 1.00 0.00 Didn't type the following atom: ATOM 10711 QD1 LEU 34 2.010 4.771 -3.813 1.00 0.00 Didn't type the following atom: ATOM 10712 QD2 LEU 34 2.192 1.938 -2.658 1.00 0.00 Didn't type the following atom: ATOM 10713 QQD LEU 34 2.101 3.355 -3.236 1.00 0.00 Didn't type the following atom: ATOM 10730 QG GLU 35 2.861 4.129 3.810 1.00 0.00 Didn't type the following atom: ATOM 10867 QB PRO 42 2.776 0.811 -6.947 1.00 0.00 Didn't type the following atom: ATOM 10868 QG PRO 42 0.935 1.884 -6.123 1.00 0.00 Didn't type the following atom: ATOM 10920 QR PHE 44 4.111 -1.295 -5.605 1.00 0.00 Didn't type the following atom: ATOM 10941 QD1 LEU 45 -2.778 1.788 -9.885 1.00 0.00 Didn't type the following atom: ATOM 10942 QD2 LEU 45 -2.650 1.406 -6.793 1.00 0.00 Didn't type the following atom: ATOM 10943 QQD LEU 45 -2.714 1.598 -8.339 1.00 0.00 Didn't type the following atom: ATOM 10976 QB GLU 47 0.871 -6.599 -5.783 1.00 0.00 Didn't type the following atom: ATOM 10997 QB LEU 48 -0.595 -2.432 -3.882 1.00 0.00 Didn't type the following atom: ATOM 10998 QD1 LEU 48 0.191 -2.366 -0.689 1.00 0.00 Didn't type the following atom: ATOM 10999 QD2 LEU 48 -0.397 0.027 -2.520 1.00 0.00 Didn't type the following atom: ATOM 11000 QQD LEU 48 -0.103 -1.169 -1.605 1.00 0.00 Didn't type the following atom: ATOM 11011 QB ALA 49 -6.043 -3.386 -4.997 1.00 0.00 Didn't type the following atom: ATOM 11034 QB ALA 51 -0.910 -7.065 -0.523 1.00 0.00 Didn't type the following atom: ATOM 11054 QB LEU 52 -4.911 -3.154 1.003 1.00 0.00 Didn't type the following atom: ATOM 11055 QD1 LEU 52 -3.100 -1.044 1.185 1.00 0.00 Didn't type the following atom: ATOM 11056 QD2 LEU 52 -2.646 -3.117 3.443 1.00 0.00 Didn't type the following atom: ATOM 11057 QQD LEU 52 -2.873 -2.081 2.314 1.00 0.00 Didn't type the following atom: ATOM 11083 QG2 VAL 54 -6.641 -1.435 -0.433 1.00 0.00 Didn't type the following atom: ATOM 11084 QQG VAL 54 -7.716 -1.363 0.684 1.00 0.00 Didn't type the following atom: ATOM 11114 QG2 VAL 56 -6.099 -1.864 -7.501 1.00 0.00 Didn't type the following atom: ATOM 11173 QB LEU 59 -4.880 2.113 -4.160 1.00 0.00 Didn't type the following atom: ATOM 11174 QD1 LEU 59 -4.051 -0.275 -2.975 1.00 0.00 Didn't type the following atom: ATOM 11175 QD2 LEU 59 -3.651 2.152 -1.056 1.00 0.00 Didn't type the following atom: ATOM 11176 QQD LEU 59 -3.851 0.938 -2.015 1.00 0.00 Didn't type the following atom: ATOM 11198 QD2 LEU 60 -3.686 5.978 -8.564 1.00 0.00 Didn't type the following atom: ATOM 11199 QQD LEU 60 -5.001 5.327 -9.099 1.00 0.00 Didn't type the following atom: ATOM 11238 QG2 THR 63 -8.144 9.086 1.312 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1prr.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prr.pdb ############========== now at pdbs/nmr/1prr.pdb 1344 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m1.pdb ############========== now at pdbs/nmr/1prs-m1.pdb 1345 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 48 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m10.pdb ############========== now at pdbs/nmr/1prs-m10.pdb 1346 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m11.pdb ############========== now at pdbs/nmr/1prs-m11.pdb 1347 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m12.pdb ############========== now at pdbs/nmr/1prs-m12.pdb 1348 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m13.pdb ############========== now at pdbs/nmr/1prs-m13.pdb 1349 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m14.pdb ############========== now at pdbs/nmr/1prs-m14.pdb 1350 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m15.pdb ############========== now at pdbs/nmr/1prs-m15.pdb 1351 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m16.pdb ############========== now at pdbs/nmr/1prs-m16.pdb 1352 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m17.pdb ############========== now at pdbs/nmr/1prs-m17.pdb 1353 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m18.pdb ############========== now at pdbs/nmr/1prs-m18.pdb 1354 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m19.pdb ############========== now at pdbs/nmr/1prs-m19.pdb 1355 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m2.pdb ############========== now at pdbs/nmr/1prs-m2.pdb 1356 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m20.pdb ############========== now at pdbs/nmr/1prs-m20.pdb 1357 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m21.pdb ############========== now at pdbs/nmr/1prs-m21.pdb 1358 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m22.pdb ############========== now at pdbs/nmr/1prs-m22.pdb 1359 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m23.pdb ############========== now at pdbs/nmr/1prs-m23.pdb 1360 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m24.pdb ############========== now at pdbs/nmr/1prs-m24.pdb 1361 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m25.pdb ############========== now at pdbs/nmr/1prs-m25.pdb 1362 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m26.pdb ############========== now at pdbs/nmr/1prs-m26.pdb 1363 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m27.pdb ############========== now at pdbs/nmr/1prs-m27.pdb 1364 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m28.pdb ############========== now at pdbs/nmr/1prs-m28.pdb 1365 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m29.pdb ############========== now at pdbs/nmr/1prs-m29.pdb 1366 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m3.pdb ############========== now at pdbs/nmr/1prs-m3.pdb 1367 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m30.pdb ############========== now at pdbs/nmr/1prs-m30.pdb 1368 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m4.pdb ############========== now at pdbs/nmr/1prs-m4.pdb 1369 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m5.pdb ############========== now at pdbs/nmr/1prs-m5.pdb 1370 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m6.pdb ############========== now at pdbs/nmr/1prs-m6.pdb 1371 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m7.pdb ############========== now at pdbs/nmr/1prs-m7.pdb 1372 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m8.pdb ############========== now at pdbs/nmr/1prs-m8.pdb 1373 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1prs-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1prs-m9.pdb ############========== now at pdbs/nmr/1prs-m9.pdb 1374 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m1.pdb ############========== now at pdbs/nmr/1pse-m1.pdb 1375 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m10.pdb ############========== now at pdbs/nmr/1pse-m10.pdb 1376 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m2.pdb ############========== now at pdbs/nmr/1pse-m2.pdb 1377 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m3.pdb ############========== now at pdbs/nmr/1pse-m3.pdb 1378 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m4.pdb ############========== now at pdbs/nmr/1pse-m4.pdb 1379 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m5.pdb ############========== now at pdbs/nmr/1pse-m5.pdb 1380 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m6.pdb ############========== now at pdbs/nmr/1pse-m6.pdb 1381 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m7.pdb ############========== now at pdbs/nmr/1pse-m7.pdb 1382 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m8.pdb ############========== now at pdbs/nmr/1pse-m8.pdb 1383 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1pse-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1pse-m9.pdb ############========== now at pdbs/nmr/1pse-m9.pdb 1384 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1psf.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1psf.pdb ############========== now at pdbs/nmr/1psf.pdb 1385 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1qwe.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1qwe.pdb ############========== now at pdbs/nmr/1qwe.pdb 1386 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1qwf.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1qwf.pdb ############========== now at pdbs/nmr/1qwf.pdb 1387 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rht.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rht.pdb ############========== now at pdbs/nmr/1rht.pdb 1388 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rip-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rip-m1.pdb ############========== now at pdbs/nmr/1rip-m1.pdb 1389 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rip-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rip-m2.pdb ############========== now at pdbs/nmr/1rip-m2.pdb 1390 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rip-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rip-m3.pdb ############========== now at pdbs/nmr/1rip-m3.pdb 1391 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rip-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rip-m4.pdb ############========== now at pdbs/nmr/1rip-m4.pdb 1392 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rip-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rip-m5.pdb ############========== now at pdbs/nmr/1rip-m5.pdb 1393 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rip-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rip-m6.pdb ############========== now at pdbs/nmr/1rip-m6.pdb 1394 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m1.pdb ############========== now at pdbs/nmr/1rod-m1.pdb 1395 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m2.pdb ############========== now at pdbs/nmr/1rod-m2.pdb 1396 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m3.pdb ############========== now at pdbs/nmr/1rod-m3.pdb 1397 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m4.pdb ############========== now at pdbs/nmr/1rod-m4.pdb 1398 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m5.pdb ############========== now at pdbs/nmr/1rod-m5.pdb 1399 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m6.pdb ############========== now at pdbs/nmr/1rod-m6.pdb 1400 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m7.pdb ############========== now at pdbs/nmr/1rod-m7.pdb 1401 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rod-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rod-m8.pdb ############========== now at pdbs/nmr/1rod-m8.pdb 1402 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m1.pdb ############========== now at pdbs/nmr/1rpv-m1.pdb 1403 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m10.pdb ############========== now at pdbs/nmr/1rpv-m10.pdb 1404 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m11.pdb ############========== now at pdbs/nmr/1rpv-m11.pdb 1405 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m12.pdb ############========== now at pdbs/nmr/1rpv-m12.pdb 1406 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m13.pdb ############========== now at pdbs/nmr/1rpv-m13.pdb 1407 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m14.pdb ############========== now at pdbs/nmr/1rpv-m14.pdb 1408 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m15.pdb ############========== now at pdbs/nmr/1rpv-m15.pdb 1409 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m16.pdb ############========== now at pdbs/nmr/1rpv-m16.pdb 1410 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m17.pdb ############========== now at pdbs/nmr/1rpv-m17.pdb 1411 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m18.pdb ############========== now at pdbs/nmr/1rpv-m18.pdb 1412 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m19.pdb ############========== now at pdbs/nmr/1rpv-m19.pdb 1413 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m2.pdb ############========== now at pdbs/nmr/1rpv-m2.pdb 1414 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m20.pdb ############========== now at pdbs/nmr/1rpv-m20.pdb 1415 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m3.pdb ############========== now at pdbs/nmr/1rpv-m3.pdb 1416 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m4.pdb ############========== now at pdbs/nmr/1rpv-m4.pdb 1417 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m5.pdb ############========== now at pdbs/nmr/1rpv-m5.pdb 1418 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m6.pdb ############========== now at pdbs/nmr/1rpv-m6.pdb 1419 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m7.pdb ############========== now at pdbs/nmr/1rpv-m7.pdb 1420 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m8.pdb ############========== now at pdbs/nmr/1rpv-m8.pdb 1421 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1rpv-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1rpv-m9.pdb ############========== now at pdbs/nmr/1rpv-m9.pdb 1422 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m1.pdb ############========== now at pdbs/nmr/1san-m1.pdb 1423 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 57 QB TYR 8 -2.213 4.459 7.375 1.00 0.00 Didn't type the following atom: ATOM 58 QR TYR 8 1.095 4.910 7.604 1.00 0.00 Didn't type the following atom: ATOM 143 QB GLN 12 -4.388 4.549 5.261 1.00 0.00 Didn't type the following atom: ATOM 180 QB LEU 14 -9.391 -0.305 4.944 1.00 0.00 Didn't type the following atom: ATOM 199 QB GLU 15 -7.180 1.460 1.291 1.00 0.00 Didn't type the following atom: ATOM 200 QG GLU 15 -6.449 1.442 -0.917 1.00 0.00 Didn't type the following atom: ATOM 220 QB LEU 16 -2.356 -1.140 3.502 1.00 0.00 Didn't type the following atom: ATOM 221 QD1 LEU 16 -1.495 1.522 4.048 1.00 0.00 Didn't type the following atom: ATOM 222 QD2 LEU 16 -0.592 0.373 1.301 1.00 0.00 Didn't type the following atom: ATOM 223 QQD LEU 16 -1.044 0.947 2.674 1.00 0.00 Didn't type the following atom: ATOM 263 QB LYS 18 -8.198 -3.909 0.690 1.00 0.00 Didn't type the following atom: ATOM 283 QB GLU 19 -3.456 -2.377 -1.759 1.00 0.00 Didn't type the following atom: ATOM 284 QG GLU 19 -1.904 -2.570 -3.495 1.00 0.00 Didn't type the following atom: ATOM 305 QB PHE 20 -1.575 -6.289 1.466 1.00 0.00 Didn't type the following atom: ATOM 306 QR PHE 20 1.122 -8.208 1.656 1.00 0.00 Didn't type the following atom: ATOM 345 QB PHE 22 -5.649 -6.594 -4.322 1.00 0.00 Didn't type the following atom: ATOM 346 QR PHE 22 -5.210 -6.153 -7.591 1.00 0.00 Didn't type the following atom: ATOM 362 QD2 ASN 23 0.964 -5.251 -5.025 1.00 0.00 Didn't type the following atom: ATOM 387 QB ARG 24 3.441 -9.915 -3.968 1.00 0.00 Didn't type the following atom: ATOM 434 QB LEU 26 3.417 -1.047 -5.160 1.00 0.00 Didn't type the following atom: ATOM 435 QD1 LEU 26 1.532 -0.622 -3.280 1.00 0.00 Didn't type the following atom: ATOM 436 QD2 LEU 26 0.295 -1.928 -5.754 1.00 0.00 Didn't type the following atom: ATOM 437 QQD LEU 26 0.914 -1.275 -4.517 1.00 0.00 Didn't type the following atom: ATOM 481 QH2 ARG 28 4.779 4.893 -7.599 1.00 0.00 Didn't type the following atom: ATOM 536 QG ARG 30 -1.228 -1.370 -8.082 1.00 0.00 Didn't type the following atom: ATOM 564 QB ARG 31 3.639 2.255 -6.731 1.00 0.00 Didn't type the following atom: ATOM 565 QG ARG 31 3.218 2.913 -4.365 1.00 0.00 Didn't type the following atom: ATOM 606 QB GLU 33 -3.216 3.057 -8.631 1.00 0.00 Didn't type the following atom: ATOM 627 QG1 ILE 34 -2.351 2.509 -2.106 1.00 0.00 Didn't type the following atom: ATOM 628 QG2 ILE 34 -0.951 1.328 -4.629 1.00 0.00 Didn't type the following atom: ATOM 629 QD1 ILE 34 -2.629 0.302 -1.567 1.00 0.00 Didn't type the following atom: ATOM 640 QB ALA 35 0.685 6.807 -3.563 1.00 0.00 Didn't type the following atom: ATOM 689 QB LEU 38 -3.294 6.274 0.716 1.00 0.00 Didn't type the following atom: ATOM 690 QD1 LEU 38 -2.759 3.593 1.812 1.00 0.00 Didn't type the following atom: ATOM 691 QD2 LEU 38 -5.236 3.422 0.011 1.00 0.00 Didn't type the following atom: ATOM 692 QQD LEU 38 -3.997 3.508 0.911 1.00 0.00 Didn't type the following atom: ATOM 724 QB LEU 40 0.510 7.302 1.392 1.00 0.00 Didn't type the following atom: ATOM 725 QD1 LEU 40 -0.122 5.947 3.775 1.00 0.00 Didn't type the following atom: ATOM 727 QQD LEU 40 0.352 7.394 4.054 1.00 0.00 Didn't type the following atom: ATOM 759 QG GLU 42 4.502 6.523 -5.260 1.00 0.00 Didn't type the following atom: ATOM 785 QG ARG 43 9.033 6.731 2.043 1.00 0.00 Didn't type the following atom: ATOM 806 QB GLN 44 3.635 6.775 2.829 1.00 0.00 Didn't type the following atom: ATOM 807 QG GLN 44 3.521 6.221 5.078 1.00 0.00 Didn't type the following atom: ATOM 828 QG1 ILE 45 1.391 4.997 -0.650 1.00 0.00 Didn't type the following atom: ATOM 829 QG2 ILE 45 1.469 1.777 -1.517 1.00 0.00 Didn't type the following atom: ATOM 830 QD1 ILE 45 -0.218 3.927 0.557 1.00 0.00 Didn't type the following atom: ATOM 853 QB LYS 46 7.382 2.547 -1.480 1.00 0.00 Didn't type the following atom: ATOM 878 QG2 ILE 47 7.321 2.143 5.722 1.00 0.00 Didn't type the following atom: ATOM 904 QB TRP 48 2.730 1.117 3.835 1.00 0.00 Didn't type the following atom: ATOM 926 QR PHE 49 1.555 -3.471 -1.079 1.00 0.00 Didn't type the following atom: ATOM 987 QB ARG 52 2.690 -4.956 3.954 1.00 0.00 Didn't type the following atom: ATOM 988 QG ARG 52 1.118 -6.638 3.862 1.00 0.00 Didn't type the following atom: ATOM 990 QH1 ARG 52 -1.597 -8.311 5.207 1.00 0.00 Didn't type the following atom: ATOM 1017 QG ARG 53 5.741 -7.952 1.865 1.00 0.00 Didn't type the following atom: ATOM 1019 QH1 ARG 53 4.857 -8.307 -1.029 1.00 0.00 Didn't type the following atom: ATOM 1064 QG LYS 55 2.916 -8.663 11.656 1.00 0.00 Didn't type the following atom: ATOM 1066 QE LYS 55 1.634 -8.204 13.593 1.00 0.00 Didn't type the following atom: ATOM 1092 QB TRP 56 2.832 -10.594 5.139 1.00 0.00 Didn't type the following atom: ATOM 1144 QD LYS 58 6.938 -13.258 10.228 0.00 0.00 Didn't type the following atom: ATOM 1163 QG GLU 59 0.934 -10.678 10.614 0.00 0.00 Didn't type the following atom: ATOM 1206 QZ LYS 61 3.669 -19.972 11.992 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m10.pdb ############========== now at pdbs/nmr/1san-m10.pdb 1424 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 11748 QB TYR 8 -2.288 4.669 7.991 1.00 0.00 Didn't type the following atom: ATOM 11749 QR TYR 8 1.012 4.868 7.797 1.00 0.00 Didn't type the following atom: ATOM 11834 QB GLN 12 -4.300 4.260 5.004 1.00 0.00 Didn't type the following atom: ATOM 11890 QB GLU 15 -7.090 1.203 0.578 1.00 0.00 Didn't type the following atom: ATOM 11911 QB LEU 16 -2.701 -1.287 3.308 1.00 0.00 Didn't type the following atom: ATOM 11912 QD1 LEU 16 -1.570 1.281 3.685 1.00 0.00 Didn't type the following atom: ATOM 11913 QD2 LEU 16 -0.685 -0.235 1.068 1.00 0.00 Didn't type the following atom: ATOM 11914 QQD LEU 16 -1.127 0.523 2.376 1.00 0.00 Didn't type the following atom: ATOM 11958 QZ LYS 18 -8.466 -7.515 -3.206 1.00 0.00 Didn't type the following atom: ATOM 11974 QB GLU 19 -3.247 -3.416 -2.584 1.00 0.00 Didn't type the following atom: ATOM 11996 QB PHE 20 -1.823 -6.485 1.506 1.00 0.00 Didn't type the following atom: ATOM 11997 QR PHE 20 0.419 -8.912 1.979 1.00 0.00 Didn't type the following atom: ATOM 12036 QB PHE 22 -5.817 -8.086 -3.835 1.00 0.00 Didn't type the following atom: ATOM 12037 QR PHE 22 -7.411 -8.487 -6.676 1.00 0.00 Didn't type the following atom: ATOM 12053 QD2 ASN 23 0.173 -5.788 -6.165 1.00 0.00 Didn't type the following atom: ATOM 12079 QG ARG 24 2.808 -9.350 -1.143 1.00 0.00 Didn't type the following atom: ATOM 12080 QD ARG 24 0.825 -10.419 -1.460 1.00 0.00 Didn't type the following atom: ATOM 12126 QD1 LEU 26 2.076 -0.226 -4.136 1.00 0.00 Didn't type the following atom: ATOM 12127 QD2 LEU 26 0.805 -2.696 -5.528 1.00 0.00 Didn't type the following atom: ATOM 12128 QQD LEU 26 1.440 -1.461 -4.832 1.00 0.00 Didn't type the following atom: ATOM 12228 QD ARG 30 -1.389 0.357 -6.176 1.00 0.00 Didn't type the following atom: ATOM 12230 QH2 ARG 30 -2.904 -0.312 -2.367 1.00 0.00 Didn't type the following atom: ATOM 12256 QG ARG 31 3.776 3.600 -4.997 1.00 0.00 Didn't type the following atom: ATOM 12258 QH1 ARG 31 6.090 3.938 -2.649 1.00 0.00 Didn't type the following atom: ATOM 12298 QG GLU 33 -3.593 3.905 -10.374 1.00 0.00 Didn't type the following atom: ATOM 12318 QG1 ILE 34 -1.034 3.900 -1.704 1.00 0.00 Didn't type the following atom: ATOM 12319 QG2 ILE 34 -0.425 2.233 -4.205 1.00 0.00 Didn't type the following atom: ATOM 12320 QD1 ILE 34 -1.356 1.854 -0.708 1.00 0.00 Didn't type the following atom: ATOM 12331 QB ALA 35 0.498 8.223 -3.868 1.00 0.00 Didn't type the following atom: ATOM 12380 QB LEU 38 -3.249 6.521 0.656 1.00 0.00 Didn't type the following atom: ATOM 12381 QD1 LEU 38 -2.893 3.799 1.388 1.00 0.00 Didn't type the following atom: ATOM 12382 QD2 LEU 38 -5.747 4.132 0.237 1.00 0.00 Didn't type the following atom: ATOM 12383 QQD LEU 38 -4.320 3.966 0.812 1.00 0.00 Didn't type the following atom: ATOM 12415 QB LEU 40 0.709 6.674 0.953 1.00 0.00 Didn't type the following atom: ATOM 12416 QD1 LEU 40 0.300 4.524 2.723 1.00 0.00 Didn't type the following atom: ATOM 12417 QD2 LEU 40 0.637 7.226 4.216 1.00 0.00 Didn't type the following atom: ATOM 12418 QQD LEU 40 0.469 5.875 3.470 1.00 0.00 Didn't type the following atom: ATOM 12497 QB GLN 44 3.714 6.612 2.972 1.00 0.00 Didn't type the following atom: ATOM 12498 QG GLN 44 3.406 6.108 5.217 1.00 0.00 Didn't type the following atom: ATOM 12519 QG1 ILE 45 1.869 4.651 -0.139 1.00 0.00 Didn't type the following atom: ATOM 12520 QG2 ILE 45 2.475 1.970 -1.903 1.00 0.00 Didn't type the following atom: ATOM 12521 QD1 ILE 45 1.735 5.551 -2.252 1.00 0.00 Didn't type the following atom: ATOM 12568 QG1 ILE 47 9.302 3.404 4.071 1.00 0.00 Didn't type the following atom: ATOM 12595 QB TRP 48 2.549 0.901 3.950 1.00 0.00 Didn't type the following atom: ATOM 12617 QR PHE 49 1.550 -2.863 -0.525 1.00 0.00 Didn't type the following atom: ATOM 12635 QB GLN 50 8.927 -2.221 3.403 1.00 0.00 Didn't type the following atom: ATOM 12678 QB ARG 52 2.521 -4.812 4.612 1.00 0.00 Didn't type the following atom: ATOM 12679 QG ARG 52 1.433 -6.703 3.887 1.00 0.00 Didn't type the following atom: ATOM 12709 QD ARG 53 4.304 -7.457 0.779 1.00 0.00 Didn't type the following atom: ATOM 12710 QH1 ARG 53 3.713 -5.929 -1.671 1.00 0.00 Didn't type the following atom: ATOM 12783 QB TRP 56 3.093 -10.448 5.515 1.00 0.00 Didn't type the following atom: ATOM 12806 QB LYS 57 7.225 -12.903 5.651 0.00 0.00 Didn't type the following atom: ATOM 12853 QB GLU 59 2.312 -12.737 10.777 0.00 0.00 Didn't type the following atom: ATOM 12870 QD2 ASN 60 3.144 -15.011 5.526 0.00 0.00 Didn't type the following atom: ATOM 12981 QD PRO 66 -1.759 -17.571 7.485 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m11.pdb ############========== now at pdbs/nmr/1san-m11.pdb 1425 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 Didn't type the following atom: ATOM 13047 QB TYR 8 -2.258 4.232 7.510 1.00 0.00 Didn't type the following atom: ATOM 13048 QR TYR 8 1.034 4.768 7.799 1.00 0.00 Didn't type the following atom: ATOM 13133 QB GLN 12 -4.450 4.593 5.281 1.00 0.00 Didn't type the following atom: ATOM 13189 QB GLU 15 -6.841 1.505 0.506 1.00 0.00 Didn't type the following atom: ATOM 13190 QG GLU 15 -5.680 0.381 -1.387 1.00 0.00 Didn't type the following atom: ATOM 13210 QB LEU 16 -2.208 -1.151 3.285 1.00 0.00 Didn't type the following atom: ATOM 13211 QD1 LEU 16 -1.305 1.418 3.873 1.00 0.00 Didn't type the following atom: ATOM 13212 QD2 LEU 16 -0.208 0.190 1.202 1.00 0.00 Didn't type the following atom: ATOM 13213 QQD LEU 16 -0.757 0.804 2.537 1.00 0.00 Didn't type the following atom: ATOM 13273 QB GLU 19 -1.977 -3.546 -2.363 1.00 0.00 Didn't type the following atom: ATOM 13274 QG GLU 19 -3.119 -1.626 -2.646 1.00 0.00 Didn't type the following atom: ATOM 13295 QB PHE 20 -1.369 -6.515 1.482 1.00 0.00 Didn't type the following atom: ATOM 13296 QR PHE 20 1.068 -8.703 1.959 1.00 0.00 Didn't type the following atom: ATOM 13335 QB PHE 22 -5.982 -7.140 -4.080 1.00 0.00 Didn't type the following atom: ATOM 13336 QR PHE 22 -6.528 -6.854 -7.356 1.00 0.00 Didn't type the following atom: ATOM 13352 QD2 ASN 23 0.020 -5.749 -4.624 1.00 0.00 Didn't type the following atom: ATOM 13381 QH2 ARG 24 2.584 -12.215 1.204 1.00 0.00 Didn't type the following atom: ATOM 13425 QD1 LEU 26 1.327 -0.996 -4.258 1.00 0.00 Didn't type the following atom: ATOM 13426 QD2 LEU 26 -0.481 -2.507 -6.254 1.00 0.00 Didn't type the following atom: ATOM 13427 QQD LEU 26 0.423 -1.752 -5.256 1.00 0.00 Didn't type the following atom: ATOM 13527 QD ARG 30 -2.280 0.888 -7.411 1.00 0.00 Didn't type the following atom: ATOM 13529 QH2 ARG 30 -5.788 -0.074 -4.959 1.00 0.00 Didn't type the following atom: ATOM 13555 QG ARG 31 3.021 2.060 -4.453 1.00 0.00 Didn't type the following atom: ATOM 13578 QG1 ILE 32 3.771 6.821 -8.961 1.00 0.00 Didn't type the following atom: ATOM 13617 QG1 ILE 34 -2.224 2.776 -2.242 1.00 0.00 Didn't type the following atom: ATOM 13618 QG2 ILE 34 -0.471 1.772 -4.536 1.00 0.00 Didn't type the following atom: ATOM 13619 QD1 ILE 34 -2.232 0.572 -1.693 1.00 0.00 Didn't type the following atom: ATOM 13630 QB ALA 35 1.020 7.167 -3.461 1.00 0.00 Didn't type the following atom: ATOM 13679 QB LEU 38 -3.071 6.270 0.680 1.00 0.00 Didn't type the following atom: ATOM 13680 QD1 LEU 38 -3.758 3.368 -0.354 1.00 0.00 Didn't type the following atom: ATOM 13681 QD2 LEU 38 -2.607 3.957 2.383 1.00 0.00 Didn't type the following atom: ATOM 13682 QQD LEU 38 -3.182 3.662 1.015 1.00 0.00 Didn't type the following atom: ATOM 13714 QB LEU 40 0.453 6.920 1.807 1.00 0.00 Didn't type the following atom: ATOM 13715 QD1 LEU 40 -0.051 5.318 4.081 1.00 0.00 Didn't type the following atom: ATOM 13717 QQD LEU 40 -0.001 6.821 4.448 1.00 0.00 Didn't type the following atom: ATOM 13749 QG GLU 42 4.158 7.465 -4.908 1.00 0.00 Didn't type the following atom: ATOM 13796 QB GLN 44 3.543 6.659 2.929 1.00 0.00 Didn't type the following atom: ATOM 13797 QG GLN 44 3.271 6.006 5.144 1.00 0.00 Didn't type the following atom: ATOM 13818 QG1 ILE 45 1.619 4.776 -0.881 1.00 0.00 Didn't type the following atom: ATOM 13819 QG2 ILE 45 1.830 1.560 -1.616 1.00 0.00 Didn't type the following atom: ATOM 13820 QD1 ILE 45 0.049 3.768 0.424 1.00 0.00 Didn't type the following atom: ATOM 13894 QB TRP 48 2.714 1.108 3.857 1.00 0.00 Didn't type the following atom: ATOM 13916 QR PHE 49 2.599 -2.914 -1.410 1.00 0.00 Didn't type the following atom: ATOM 13977 QB ARG 52 2.687 -5.005 4.280 1.00 0.00 Didn't type the following atom: ATOM 13978 QG ARG 52 1.317 -6.844 4.029 1.00 0.00 Didn't type the following atom: ATOM 14007 QG ARG 53 5.371 -8.341 1.942 1.00 0.00 Didn't type the following atom: ATOM 14009 QH1 ARG 53 4.313 -5.568 0.559 1.00 0.00 Didn't type the following atom: ATOM 14010 QH2 ARG 53 4.497 -6.997 -2.342 1.00 0.00 Didn't type the following atom: ATOM 14054 QG LYS 55 2.907 -7.778 9.165 1.00 0.00 Didn't type the following atom: ATOM 14082 QB TRP 56 3.303 -10.415 5.785 1.00 0.00 Didn't type the following atom: ATOM 14153 QG GLU 59 1.340 -13.323 9.975 0.00 0.00 Didn't type the following atom: ATOM 14169 QD2 ASN 60 1.001 -13.554 7.845 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m12.pdb ############========== now at pdbs/nmr/1san-m12.pdb 1426 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 14346 QB TYR 8 -2.208 3.635 7.645 1.00 0.00 Didn't type the following atom: ATOM 14347 QR TYR 8 1.100 3.399 7.515 1.00 0.00 Didn't type the following atom: ATOM 14432 QB GLN 12 -4.278 4.558 5.344 1.00 0.00 Didn't type the following atom: ATOM 14488 QB GLU 15 -7.041 1.867 1.462 1.00 0.00 Didn't type the following atom: ATOM 14489 QG GLU 15 -6.586 2.088 -0.778 1.00 0.00 Didn't type the following atom: ATOM 14509 QB LEU 16 -2.397 -1.119 3.287 1.00 0.00 Didn't type the following atom: ATOM 14510 QD1 LEU 16 -1.287 1.336 4.000 1.00 0.00 Didn't type the following atom: ATOM 14511 QD2 LEU 16 -0.353 0.175 1.266 1.00 0.00 Didn't type the following atom: ATOM 14512 QQD LEU 16 -0.820 0.756 2.633 1.00 0.00 Didn't type the following atom: ATOM 14529 QG GLU 17 -3.551 -5.992 4.851 1.00 0.00 Didn't type the following atom: ATOM 14552 QB LYS 18 -8.064 -3.349 -0.257 1.00 0.00 Didn't type the following atom: ATOM 14556 QZ LYS 18 -9.343 -1.149 -1.020 1.00 0.00 Didn't type the following atom: ATOM 14572 QB GLU 19 -2.767 -2.441 -2.344 1.00 0.00 Didn't type the following atom: ATOM 14573 QG GLU 19 -4.592 -1.086 -2.956 1.00 0.00 Didn't type the following atom: ATOM 14594 QB PHE 20 -1.572 -5.829 1.066 1.00 0.00 Didn't type the following atom: ATOM 14595 QR PHE 20 1.000 -7.863 1.506 1.00 0.00 Didn't type the following atom: ATOM 14634 QB PHE 22 -5.848 -6.780 -4.198 1.00 0.00 Didn't type the following atom: ATOM 14635 QR PHE 22 -5.788 -6.615 -7.490 1.00 0.00 Didn't type the following atom: ATOM 14651 QD2 ASN 23 0.655 -5.563 -5.897 1.00 0.00 Didn't type the following atom: ATOM 14724 QD1 LEU 26 2.530 -0.154 -3.334 1.00 0.00 Didn't type the following atom: ATOM 14725 QD2 LEU 26 0.508 -1.447 -5.292 1.00 0.00 Didn't type the following atom: ATOM 14726 QQD LEU 26 1.519 -0.801 -4.313 1.00 0.00 Didn't type the following atom: ATOM 14796 QG ARG 29 -0.766 2.896 -12.882 1.00 0.00 Didn't type the following atom: ATOM 14824 QB ARG 30 0.336 -0.776 -9.572 1.00 0.00 Didn't type the following atom: ATOM 14825 QG ARG 30 -1.076 -1.163 -7.863 1.00 0.00 Didn't type the following atom: ATOM 14855 QD ARG 31 3.590 2.889 -4.064 1.00 0.00 Didn't type the following atom: ATOM 14895 QB GLU 33 -3.091 2.999 -8.918 1.00 0.00 Didn't type the following atom: ATOM 14916 QG1 ILE 34 -1.833 2.535 -2.376 1.00 0.00 Didn't type the following atom: ATOM 14917 QG2 ILE 34 -0.235 1.840 -4.980 1.00 0.00 Didn't type the following atom: ATOM 14918 QD1 ILE 34 -1.235 0.337 -2.032 1.00 0.00 Didn't type the following atom: ATOM 14929 QB ALA 35 0.304 7.636 -4.121 1.00 0.00 Didn't type the following atom: ATOM 14978 QB LEU 38 -3.265 6.032 0.558 1.00 0.00 Didn't type the following atom: ATOM 14979 QD1 LEU 38 -4.006 3.082 -0.352 1.00 0.00 Didn't type the following atom: ATOM 14980 QD2 LEU 38 -2.599 3.815 2.268 1.00 0.00 Didn't type the following atom: ATOM 14981 QQD LEU 38 -3.303 3.448 0.958 1.00 0.00 Didn't type the following atom: ATOM 15013 QB LEU 40 -0.112 6.714 1.059 1.00 0.00 Didn't type the following atom: ATOM 15014 QD1 LEU 40 0.572 4.746 2.850 1.00 0.00 Didn't type the following atom: ATOM 15015 QD2 LEU 40 0.872 7.505 4.254 1.00 0.00 Didn't type the following atom: ATOM 15016 QQD LEU 40 0.722 6.126 3.552 1.00 0.00 Didn't type the following atom: ATOM 15095 QB GLN 44 3.500 6.373 3.431 1.00 0.00 Didn't type the following atom: ATOM 15117 QG1 ILE 45 1.804 5.135 0.069 1.00 0.00 Didn't type the following atom: ATOM 15118 QG2 ILE 45 1.702 2.242 -1.555 1.00 0.00 Didn't type the following atom: ATOM 15119 QD1 ILE 45 1.168 5.572 -2.073 1.00 0.00 Didn't type the following atom: ATOM 15166 QG1 ILE 47 9.283 3.506 4.052 1.00 0.00 Didn't type the following atom: ATOM 15167 QG2 ILE 47 7.394 2.024 6.225 1.00 0.00 Didn't type the following atom: ATOM 15193 QB TRP 48 2.603 0.777 3.872 1.00 0.00 Didn't type the following atom: ATOM 15215 QR PHE 49 1.551 -3.289 -1.423 1.00 0.00 Didn't type the following atom: ATOM 15233 QB GLN 50 8.700 -2.135 2.278 1.00 0.00 Didn't type the following atom: ATOM 15276 QB ARG 52 3.052 -5.400 3.767 1.00 0.00 Didn't type the following atom: ATOM 15277 QG ARG 52 0.957 -5.597 4.420 1.00 0.00 Didn't type the following atom: ATOM 15278 QD ARG 52 1.509 -7.387 5.947 1.00 0.00 Didn't type the following atom: ATOM 15306 QG ARG 53 5.415 -8.641 1.678 1.00 0.00 Didn't type the following atom: ATOM 15308 QH1 ARG 53 4.750 -6.367 -0.480 1.00 0.00 Didn't type the following atom: ATOM 15309 QH2 ARG 53 5.527 -8.302 -2.835 1.00 0.00 Didn't type the following atom: ATOM 15353 QG LYS 55 3.063 -6.799 8.732 1.00 0.00 Didn't type the following atom: ATOM 15381 QB TRP 56 3.046 -10.381 5.644 1.00 0.00 Didn't type the following atom: ATOM 15405 QG LYS 57 5.852 -16.290 8.313 0.00 0.00 Didn't type the following atom: ATOM 15432 QG LYS 58 6.474 -12.845 11.761 0.00 0.00 Didn't type the following atom: ATOM 15434 QE LYS 58 9.054 -11.334 12.109 0.00 0.00 Didn't type the following atom: ATOM 15468 QD2 ASN 60 -0.637 -12.703 7.266 0.00 0.00 Didn't type the following atom: ATOM 15494 QE LYS 61 1.128 -18.984 14.590 0.00 0.00 Didn't type the following atom: ATOM 15579 QD PRO 66 4.870 -17.962 14.902 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m13.pdb ############========== now at pdbs/nmr/1san-m13.pdb 1427 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 15606 QB MET 6 4.796 10.039 6.334 0.00 0.00 Didn't type the following atom: ATOM 15646 QR TYR 8 1.424 3.828 6.695 1.00 0.00 Didn't type the following atom: ATOM 15731 QB GLN 12 -4.430 4.307 4.940 1.00 0.00 Didn't type the following atom: ATOM 15768 QB LEU 14 -9.438 -0.320 5.272 1.00 0.00 Didn't type the following atom: ATOM 15787 QB GLU 15 -7.828 1.005 1.090 1.00 0.00 Didn't type the following atom: ATOM 15808 QB LEU 16 -2.647 -1.224 3.267 1.00 0.00 Didn't type the following atom: ATOM 15809 QD1 LEU 16 -1.731 1.417 3.649 1.00 0.00 Didn't type the following atom: ATOM 15810 QD2 LEU 16 -1.064 0.174 0.885 1.00 0.00 Didn't type the following atom: ATOM 15811 QQD LEU 16 -1.398 0.795 2.267 1.00 0.00 Didn't type the following atom: ATOM 15828 QG GLU 17 -3.083 -6.085 5.270 1.00 0.00 Didn't type the following atom: ATOM 15851 QB LYS 18 -8.525 -4.313 0.958 1.00 0.00 Didn't type the following atom: ATOM 15871 QB GLU 19 -3.767 -3.269 -1.966 1.00 0.00 Didn't type the following atom: ATOM 15872 QG GLU 19 -2.856 -4.852 -3.689 1.00 0.00 Didn't type the following atom: ATOM 15893 QB PHE 20 -1.810 -6.660 1.980 1.00 0.00 Didn't type the following atom: ATOM 15894 QR PHE 20 1.018 -8.413 2.042 1.00 0.00 Didn't type the following atom: ATOM 15934 QR PHE 22 -6.287 -8.366 -6.856 1.00 0.00 Didn't type the following atom: ATOM 15950 QD2 ASN 23 0.252 -4.937 -5.011 1.00 0.00 Didn't type the following atom: ATOM 15975 QB ARG 24 3.085 -9.442 -3.493 1.00 0.00 Didn't type the following atom: ATOM 15977 QD ARG 24 1.684 -9.389 -0.789 1.00 0.00 Didn't type the following atom: ATOM 16022 QB LEU 26 3.526 -0.816 -6.204 1.00 0.00 Didn't type the following atom: ATOM 16023 QD1 LEU 26 1.979 -0.385 -3.894 1.00 0.00 Didn't type the following atom: ATOM 16024 QD2 LEU 26 0.319 -1.088 -6.385 1.00 0.00 Didn't type the following atom: ATOM 16025 QQD LEU 26 1.149 -0.737 -5.140 1.00 0.00 Didn't type the following atom: ATOM 16125 QD ARG 30 -2.440 1.408 -8.757 1.00 0.00 Didn't type the following atom: ATOM 16126 QH1 ARG 30 -1.991 -1.257 -6.636 1.00 0.00 Didn't type the following atom: ATOM 16152 QB ARG 31 3.979 2.621 -7.117 1.00 0.00 Didn't type the following atom: ATOM 16153 QG ARG 31 3.653 3.350 -4.769 1.00 0.00 Didn't type the following atom: ATOM 16155 QH1 ARG 31 6.753 4.370 -4.116 1.00 0.00 Didn't type the following atom: ATOM 16215 QG1 ILE 34 -2.257 2.437 -2.720 1.00 0.00 Didn't type the following atom: ATOM 16216 QG2 ILE 34 -0.626 1.773 -5.208 1.00 0.00 Didn't type the following atom: ATOM 16217 QD1 ILE 34 -2.881 0.201 -2.829 1.00 0.00 Didn't type the following atom: ATOM 16228 QB ALA 35 0.844 7.059 -3.444 1.00 0.00 Didn't type the following atom: ATOM 16277 QB LEU 38 -3.784 5.816 0.585 1.00 0.00 Didn't type the following atom: ATOM 16278 QD1 LEU 38 -3.369 2.934 0.603 1.00 0.00 Didn't type the following atom: ATOM 16279 QD2 LEU 38 -6.271 3.577 -0.156 1.00 0.00 Didn't type the following atom: ATOM 16280 QQD LEU 38 -4.820 3.256 0.224 1.00 0.00 Didn't type the following atom: ATOM 16312 QB LEU 40 0.184 6.678 0.957 1.00 0.00 Didn't type the following atom: ATOM 16313 QD1 LEU 40 -1.074 4.766 2.574 1.00 0.00 Didn't type the following atom: ATOM 16314 QD2 LEU 40 -0.226 7.246 4.205 1.00 0.00 Didn't type the following atom: ATOM 16315 QQD LEU 40 -0.650 6.006 3.389 1.00 0.00 Didn't type the following atom: ATOM 16347 QG GLU 42 5.823 6.146 -3.927 1.00 0.00 Didn't type the following atom: ATOM 16394 QB GLN 44 2.974 6.325 2.635 1.00 0.00 Didn't type the following atom: ATOM 16395 QG GLN 44 3.918 7.838 4.115 1.00 0.00 Didn't type the following atom: ATOM 16396 QE2 GLN 44 2.416 6.732 6.649 1.00 0.00 Didn't type the following atom: ATOM 16416 QG1 ILE 45 1.407 4.658 -1.303 1.00 0.00 Didn't type the following atom: ATOM 16417 QG2 ILE 45 1.903 1.535 -2.153 1.00 0.00 Didn't type the following atom: ATOM 16418 QD1 ILE 45 -0.172 3.475 -0.160 1.00 0.00 Didn't type the following atom: ATOM 16492 QB TRP 48 2.491 1.030 3.355 1.00 0.00 Didn't type the following atom: ATOM 16514 QR PHE 49 1.425 -3.145 -1.132 1.00 0.00 Didn't type the following atom: ATOM 16575 QB ARG 52 2.094 -5.135 4.194 1.00 0.00 Didn't type the following atom: ATOM 16576 QG ARG 52 0.651 -6.947 4.428 1.00 0.00 Didn't type the following atom: ATOM 16577 QD ARG 52 -0.507 -5.949 6.152 1.00 0.00 Didn't type the following atom: ATOM 16605 QG ARG 53 5.397 -8.749 1.733 1.00 0.00 Didn't type the following atom: ATOM 16607 QH1 ARG 53 5.119 -7.400 -1.399 1.00 0.00 Didn't type the following atom: ATOM 16680 QB TRP 56 2.895 -10.831 5.042 1.00 0.00 Didn't type the following atom: ATOM 16705 QD LYS 57 5.900 -15.244 3.408 0.00 0.00 Didn't type the following atom: ATOM 16707 QZ LYS 57 4.370 -17.412 2.307 0.00 0.00 Didn't type the following atom: ATOM 16832 QB LYS 63 -0.059 -21.454 8.659 0.00 0.00 Didn't type the following atom: ATOM 16878 QD PRO 66 0.670 -19.632 5.462 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m14.pdb ############========== now at pdbs/nmr/1san-m14.pdb 1428 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 Didn't type the following atom: ATOM 16944 QB TYR 8 -2.361 4.416 7.614 1.00 0.00 Didn't type the following atom: ATOM 16945 QR TYR 8 0.911 5.064 7.827 1.00 0.00 Didn't type the following atom: ATOM 16988 QH1 ARG 10 -7.619 -1.238 7.977 1.00 0.00 Didn't type the following atom: ATOM 17030 QB GLN 12 -4.441 4.493 5.207 1.00 0.00 Didn't type the following atom: ATOM 17031 QG GLN 12 -5.642 5.877 3.494 1.00 0.00 Didn't type the following atom: ATOM 17086 QB GLU 15 -7.448 1.256 1.186 1.00 0.00 Didn't type the following atom: ATOM 17087 QG GLU 15 -6.968 1.272 -1.069 1.00 0.00 Didn't type the following atom: ATOM 17107 QB LEU 16 -2.465 -1.181 3.438 1.00 0.00 Didn't type the following atom: ATOM 17108 QD1 LEU 16 -1.524 1.422 4.019 1.00 0.00 Didn't type the following atom: ATOM 17109 QD2 LEU 16 -0.672 0.302 1.253 1.00 0.00 Didn't type the following atom: ATOM 17110 QQD LEU 16 -1.098 0.862 2.636 1.00 0.00 Didn't type the following atom: ATOM 17127 QG GLU 17 -2.746 -6.353 5.092 1.00 0.00 Didn't type the following atom: ATOM 17154 QZ LYS 18 -6.469 -2.363 -2.339 1.00 0.00 Didn't type the following atom: ATOM 17170 QB GLU 19 -3.159 -2.963 -1.632 1.00 0.00 Didn't type the following atom: ATOM 17171 QG GLU 19 -2.127 -3.329 -3.677 1.00 0.00 Didn't type the following atom: ATOM 17192 QB PHE 20 -1.365 -6.503 1.577 1.00 0.00 Didn't type the following atom: ATOM 17193 QR PHE 20 1.278 -8.522 1.729 1.00 0.00 Didn't type the following atom: ATOM 17232 QB PHE 22 -6.481 -7.248 -3.474 1.00 0.00 Didn't type the following atom: ATOM 17233 QR PHE 22 -7.289 -7.262 -6.699 1.00 0.00 Didn't type the following atom: ATOM 17249 QD2 ASN 23 -0.445 -5.941 -6.864 1.00 0.00 Didn't type the following atom: ATOM 17275 QG ARG 24 2.493 -9.291 -2.171 1.00 0.00 Didn't type the following atom: ATOM 17276 QD ARG 24 3.401 -11.427 -2.234 1.00 0.00 Didn't type the following atom: ATOM 17321 QB LEU 26 2.890 -1.501 -6.638 1.00 0.00 Didn't type the following atom: ATOM 17322 QD1 LEU 26 1.888 -0.842 -4.058 1.00 0.00 Didn't type the following atom: ATOM 17323 QD2 LEU 26 -0.309 -1.519 -6.138 1.00 0.00 Didn't type the following atom: ATOM 17324 QQD LEU 26 0.789 -1.181 -5.098 1.00 0.00 Didn't type the following atom: ATOM 17424 QD ARG 30 -2.154 0.815 -7.846 1.00 0.00 Didn't type the following atom: ATOM 17425 QH1 ARG 30 -3.152 -0.535 -5.209 1.00 0.00 Didn't type the following atom: ATOM 17453 QD ARG 31 4.105 2.605 -4.566 1.00 0.00 Didn't type the following atom: ATOM 17454 QH1 ARG 31 5.463 4.543 -2.737 1.00 0.00 Didn't type the following atom: ATOM 17514 QG1 ILE 34 -1.662 2.406 -2.525 1.00 0.00 Didn't type the following atom: ATOM 17515 QG2 ILE 34 -0.370 1.719 -5.157 1.00 0.00 Didn't type the following atom: ATOM 17516 QD1 ILE 34 -2.785 0.361 -2.692 1.00 0.00 Didn't type the following atom: ATOM 17527 QB ALA 35 1.094 7.381 -3.457 1.00 0.00 Didn't type the following atom: ATOM 17576 QB LEU 38 -3.340 5.868 0.471 1.00 0.00 Didn't type the following atom: ATOM 17577 QD1 LEU 38 -2.715 3.037 0.623 1.00 0.00 Didn't type the following atom: ATOM 17578 QD2 LEU 38 -5.682 3.433 -0.021 1.00 0.00 Didn't type the following atom: ATOM 17579 QQD LEU 38 -4.198 3.235 0.301 1.00 0.00 Didn't type the following atom: ATOM 17611 QB LEU 40 0.434 6.926 1.403 1.00 0.00 Didn't type the following atom: ATOM 17612 QD1 LEU 40 -0.798 4.818 2.872 1.00 0.00 Didn't type the following atom: ATOM 17613 QD2 LEU 40 -0.018 7.228 4.635 1.00 0.00 Didn't type the following atom: ATOM 17614 QQD LEU 40 -0.408 6.023 3.753 1.00 0.00 Didn't type the following atom: ATOM 17672 QG ARG 43 7.149 8.505 2.736 1.00 0.00 Didn't type the following atom: ATOM 17693 QB GLN 44 2.959 6.616 2.996 1.00 0.00 Didn't type the following atom: ATOM 17694 QG GLN 44 2.762 6.841 5.243 1.00 0.00 Didn't type the following atom: ATOM 17715 QG1 ILE 45 1.008 3.822 0.602 1.00 0.00 Didn't type the following atom: ATOM 17716 QG2 ILE 45 2.214 1.928 -1.790 1.00 0.00 Didn't type the following atom: ATOM 17717 QD1 ILE 45 0.291 4.855 -1.288 1.00 0.00 Didn't type the following atom: ATOM 17766 QD1 ILE 47 10.030 3.292 3.115 1.00 0.00 Didn't type the following atom: ATOM 17791 QB TRP 48 2.631 1.110 4.024 1.00 0.00 Didn't type the following atom: ATOM 17813 QR PHE 49 2.272 -2.742 -1.135 1.00 0.00 Didn't type the following atom: ATOM 17831 QB GLN 50 9.071 -1.903 3.484 1.00 0.00 Didn't type the following atom: ATOM 17874 QB ARG 52 2.549 -4.535 4.760 1.00 0.00 Didn't type the following atom: ATOM 17875 QG ARG 52 1.561 -6.463 3.980 1.00 0.00 Didn't type the following atom: ATOM 17877 QH1 ARG 52 0.763 -9.682 7.376 1.00 0.00 Didn't type the following atom: ATOM 17906 QH1 ARG 53 3.162 -6.735 -1.009 1.00 0.00 Didn't type the following atom: ATOM 17952 QD LYS 55 1.869 -10.102 10.172 1.00 0.00 Didn't type the following atom: ATOM 17979 QB TRP 56 2.958 -10.400 4.859 1.00 0.00 Didn't type the following atom: ATOM 18003 QG LYS 57 7.892 -15.193 4.610 0.00 0.00 Didn't type the following atom: ATOM 18050 QG GLU 59 1.265 -13.691 8.440 0.00 0.00 Didn't type the following atom: ATOM 18065 QB ASN 60 2.816 -16.848 4.854 0.00 0.00 Didn't type the following atom: ATOM 18159 QB GLU 65 3.853 -17.149 2.501 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m15.pdb ############========== now at pdbs/nmr/1san-m15.pdb 1429 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 18243 QB TYR 8 -2.361 4.407 7.444 1.00 0.00 Didn't type the following atom: ATOM 18244 QR TYR 8 0.937 4.527 8.000 1.00 0.00 Didn't type the following atom: ATOM 18329 QB GLN 12 -4.577 4.638 5.467 1.00 0.00 Didn't type the following atom: ATOM 18330 QG GLN 12 -5.617 6.054 3.690 1.00 0.00 Didn't type the following atom: ATOM 18366 QB LEU 14 -9.497 -0.191 4.955 1.00 0.00 Didn't type the following atom: ATOM 18385 QB GLU 15 -7.195 1.595 1.256 1.00 0.00 Didn't type the following atom: ATOM 18386 QG GLU 15 -6.657 1.578 -0.999 1.00 0.00 Didn't type the following atom: ATOM 18406 QB LEU 16 -2.522 -1.061 3.520 1.00 0.00 Didn't type the following atom: ATOM 18407 QD1 LEU 16 -1.440 1.482 3.958 1.00 0.00 Didn't type the following atom: ATOM 18408 QD2 LEU 16 -0.486 0.049 1.327 1.00 0.00 Didn't type the following atom: ATOM 18409 QQD LEU 16 -0.963 0.765 2.643 1.00 0.00 Didn't type the following atom: ATOM 18426 QG GLU 17 -3.262 -6.454 4.618 1.00 0.00 Didn't type the following atom: ATOM 18449 QB LYS 18 -8.317 -3.666 0.511 1.00 0.00 Didn't type the following atom: ATOM 18453 QZ LYS 18 -9.702 -1.466 -0.675 1.00 0.00 Didn't type the following atom: ATOM 18469 QB GLU 19 -3.435 -2.683 -2.040 1.00 0.00 Didn't type the following atom: ATOM 18470 QG GLU 19 -1.580 -3.527 -3.223 1.00 0.00 Didn't type the following atom: ATOM 18491 QB PHE 20 -1.686 -6.338 1.511 1.00 0.00 Didn't type the following atom: ATOM 18492 QR PHE 20 0.835 -8.528 1.609 1.00 0.00 Didn't type the following atom: ATOM 18532 QR PHE 22 -5.730 -7.460 -7.389 1.00 0.00 Didn't type the following atom: ATOM 18548 QD2 ASN 23 0.228 -5.501 -5.839 1.00 0.00 Didn't type the following atom: ATOM 18574 QG ARG 24 2.620 -10.432 -1.231 1.00 0.00 Didn't type the following atom: ATOM 18577 QH2 ARG 24 -2.559 -10.716 -3.106 1.00 0.00 Didn't type the following atom: ATOM 18621 QD1 LEU 26 1.938 -0.943 -3.907 1.00 0.00 Didn't type the following atom: ATOM 18622 QD2 LEU 26 0.110 -1.723 -6.304 1.00 0.00 Didn't type the following atom: ATOM 18623 QQD LEU 26 1.024 -1.333 -5.105 1.00 0.00 Didn't type the following atom: ATOM 18695 QH1 ARG 29 -0.817 6.320 -10.992 1.00 0.00 Didn't type the following atom: ATOM 18721 QB ARG 30 -0.042 -0.361 -10.423 1.00 0.00 Didn't type the following atom: ATOM 18723 QD ARG 30 -2.363 0.989 -8.502 1.00 0.00 Didn't type the following atom: ATOM 18752 QD ARG 31 4.005 2.046 -4.683 1.00 0.00 Didn't type the following atom: ATOM 18753 QH1 ARG 31 5.119 3.582 -2.520 1.00 0.00 Didn't type the following atom: ATOM 18792 QB GLU 33 -2.857 3.567 -8.963 1.00 0.00 Didn't type the following atom: ATOM 18813 QG1 ILE 34 -1.472 1.937 -2.508 1.00 0.00 Didn't type the following atom: ATOM 18814 QG2 ILE 34 -0.264 1.371 -5.164 1.00 0.00 Didn't type the following atom: ATOM 18815 QD1 ILE 34 -2.613 -0.079 -2.567 1.00 0.00 Didn't type the following atom: ATOM 18826 QB ALA 35 1.019 7.042 -3.257 1.00 0.00 Didn't type the following atom: ATOM 18875 QB LEU 38 -3.290 5.927 0.529 1.00 0.00 Didn't type the following atom: ATOM 18876 QD1 LEU 38 -4.350 3.077 -0.518 1.00 0.00 Didn't type the following atom: ATOM 18877 QD2 LEU 38 -2.990 3.601 2.199 1.00 0.00 Didn't type the following atom: ATOM 18878 QQD LEU 38 -3.670 3.339 0.841 1.00 0.00 Didn't type the following atom: ATOM 18910 QB LEU 40 0.141 6.610 1.505 1.00 0.00 Didn't type the following atom: ATOM 18911 QD1 LEU 40 -0.172 4.711 3.491 1.00 0.00 Didn't type the following atom: ATOM 18912 QD2 LEU 40 -0.375 7.509 4.728 1.00 0.00 Didn't type the following atom: ATOM 18913 QQD LEU 40 -0.274 6.110 4.110 1.00 0.00 Didn't type the following atom: ATOM 18928 QG2 THR 41 3.939 9.703 3.935 1.00 0.00 Didn't type the following atom: ATOM 18992 QB GLN 44 3.362 6.648 3.331 1.00 0.00 Didn't type the following atom: ATOM 18994 QE2 GLN 44 4.173 4.335 5.749 1.00 0.00 Didn't type the following atom: ATOM 19014 QG1 ILE 45 1.328 4.879 -0.679 1.00 0.00 Didn't type the following atom: ATOM 19015 QG2 ILE 45 2.106 1.808 -1.736 1.00 0.00 Didn't type the following atom: ATOM 19016 QD1 ILE 45 -0.213 3.376 0.106 1.00 0.00 Didn't type the following atom: ATOM 19039 QB LYS 46 7.912 2.815 -0.984 1.00 0.00 Didn't type the following atom: ATOM 19090 QB TRP 48 2.511 1.143 3.869 1.00 0.00 Didn't type the following atom: ATOM 19112 QR PHE 49 1.741 -2.932 -0.748 1.00 0.00 Didn't type the following atom: ATOM 19130 QB GLN 50 8.910 -1.772 3.558 1.00 0.00 Didn't type the following atom: ATOM 19173 QB ARG 52 2.535 -4.654 4.305 1.00 0.00 Didn't type the following atom: ATOM 19174 QG ARG 52 1.274 -6.575 3.905 1.00 0.00 Didn't type the following atom: ATOM 19176 QH1 ARG 52 -1.753 -7.883 4.402 1.00 0.00 Didn't type the following atom: ATOM 19203 QG ARG 53 5.598 -9.762 1.384 1.00 0.00 Didn't type the following atom: ATOM 19251 QD LYS 55 2.190 -9.155 9.659 1.00 0.00 Didn't type the following atom: ATOM 19278 QB TRP 56 3.224 -10.282 4.855 1.00 0.00 Didn't type the following atom: ATOM 19304 QE LYS 57 7.206 -17.536 3.249 0.00 0.00 Didn't type the following atom: ATOM 19330 QD LYS 58 9.008 -12.080 8.934 0.00 0.00 Didn't type the following atom: ATOM 19349 QG GLU 59 1.187 -12.971 8.785 0.00 0.00 Didn't type the following atom: ATOM 19365 QD2 ASN 60 0.484 -13.826 6.550 0.00 0.00 Didn't type the following atom: ATOM 19388 QB LYS 61 6.719 -18.682 10.165 0.00 0.00 Didn't type the following atom: ATOM 19476 QD PRO 66 8.545 -22.093 10.870 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m16.pdb ############========== now at pdbs/nmr/1san-m16.pdb 1430 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 19543 QR TYR 8 0.018 4.021 5.710 1.00 0.00 Didn't type the following atom: ATOM 19628 QB GLN 12 -4.774 4.526 5.097 1.00 0.00 Didn't type the following atom: ATOM 19645 QG2 THR 13 -3.779 -1.553 7.886 1.00 0.00 Didn't type the following atom: ATOM 19684 QB GLU 15 -7.352 1.417 1.166 1.00 0.00 Didn't type the following atom: ATOM 19705 QB LEU 16 -2.585 -1.187 3.308 1.00 0.00 Didn't type the following atom: ATOM 19706 QD1 LEU 16 -1.500 1.150 4.292 1.00 0.00 Didn't type the following atom: ATOM 19707 QD2 LEU 16 -0.555 0.366 1.442 1.00 0.00 Didn't type the following atom: ATOM 19708 QQD LEU 16 -1.027 0.758 2.867 1.00 0.00 Didn't type the following atom: ATOM 19748 QB LYS 18 -7.590 -3.394 -0.498 1.00 0.00 Didn't type the following atom: ATOM 19768 QB GLU 19 -2.433 -3.052 -2.668 1.00 0.00 Didn't type the following atom: ATOM 19790 QB PHE 20 -1.575 -6.260 1.428 1.00 0.00 Didn't type the following atom: ATOM 19791 QR PHE 20 1.294 -7.911 1.690 1.00 0.00 Didn't type the following atom: ATOM 19831 QR PHE 22 -6.015 -7.400 -7.403 1.00 0.00 Didn't type the following atom: ATOM 19847 QD2 ASN 23 0.457 -6.501 -6.296 1.00 0.00 Didn't type the following atom: ATOM 19872 QB ARG 24 3.764 -9.829 -3.813 1.00 0.00 Didn't type the following atom: ATOM 19873 QG ARG 24 3.326 -10.181 -1.432 1.00 0.00 Didn't type the following atom: ATOM 19919 QB LEU 26 2.657 -2.005 -7.245 1.00 0.00 Didn't type the following atom: ATOM 19920 QD1 LEU 26 1.839 -3.786 -4.807 1.00 0.00 Didn't type the following atom: ATOM 19921 QD2 LEU 26 -0.204 -2.067 -6.476 1.00 0.00 Didn't type the following atom: ATOM 19922 QQD LEU 26 0.817 -2.927 -5.641 1.00 0.00 Didn't type the following atom: ATOM 19965 QH1 ARG 28 5.308 4.782 -7.875 1.00 0.00 Didn't type the following atom: ATOM 20020 QB ARG 30 0.222 -0.395 -9.540 1.00 0.00 Didn't type the following atom: ATOM 20022 QD ARG 30 -1.990 0.617 -7.568 1.00 0.00 Didn't type the following atom: ATOM 20050 QG ARG 31 3.768 2.604 -4.167 1.00 0.00 Didn't type the following atom: ATOM 20053 QH2 ARG 31 -0.241 -1.317 -3.447 1.00 0.00 Didn't type the following atom: ATOM 20091 QB GLU 33 -2.921 3.713 -8.822 1.00 0.00 Didn't type the following atom: ATOM 20112 QG1 ILE 34 -2.579 3.021 -2.133 1.00 0.00 Didn't type the following atom: ATOM 20113 QG2 ILE 34 -0.835 1.982 -4.492 1.00 0.00 Didn't type the following atom: ATOM 20114 QD1 ILE 34 -2.781 0.775 -1.677 1.00 0.00 Didn't type the following atom: ATOM 20125 QB ALA 35 0.770 7.212 -3.260 1.00 0.00 Didn't type the following atom: ATOM 20174 QB LEU 38 -3.955 6.311 1.157 1.00 0.00 Didn't type the following atom: ATOM 20175 QD1 LEU 38 -3.358 3.550 1.319 1.00 0.00 Didn't type the following atom: ATOM 20176 QD2 LEU 38 -6.174 3.949 0.047 1.00 0.00 Didn't type the following atom: ATOM 20177 QQD LEU 38 -4.766 3.750 0.683 1.00 0.00 Didn't type the following atom: ATOM 20209 QB LEU 40 0.650 7.669 2.115 1.00 0.00 Didn't type the following atom: ATOM 20210 QD1 LEU 40 -2.077 6.611 3.012 1.00 0.00 Didn't type the following atom: ATOM 20211 QD2 LEU 40 0.324 7.202 4.959 1.00 0.00 Didn't type the following atom: ATOM 20212 QQD LEU 40 -0.877 6.906 3.986 1.00 0.00 Didn't type the following atom: ATOM 20244 QG GLU 42 3.395 7.054 -4.987 1.00 0.00 Didn't type the following atom: ATOM 20270 QG ARG 43 9.202 6.072 1.185 1.00 0.00 Didn't type the following atom: ATOM 20291 QB GLN 44 3.380 6.532 2.747 1.00 0.00 Didn't type the following atom: ATOM 20313 QG1 ILE 45 0.213 3.771 -0.688 1.00 0.00 Didn't type the following atom: ATOM 20314 QG2 ILE 45 1.362 1.464 -1.531 1.00 0.00 Didn't type the following atom: ATOM 20315 QD1 ILE 45 1.066 5.654 0.249 1.00 0.00 Didn't type the following atom: ATOM 20341 QE LYS 46 9.226 -0.332 0.605 1.00 0.00 Didn't type the following atom: ATOM 20389 QB TRP 48 2.289 0.996 3.980 1.00 0.00 Didn't type the following atom: ATOM 20411 QR PHE 49 1.601 -3.632 -0.971 1.00 0.00 Didn't type the following atom: ATOM 20429 QB GLN 50 8.637 -2.060 2.877 1.00 0.00 Didn't type the following atom: ATOM 20472 QB ARG 52 2.488 -4.870 4.411 1.00 0.00 Didn't type the following atom: ATOM 20473 QG ARG 52 1.113 -6.745 4.296 1.00 0.00 Didn't type the following atom: ATOM 20476 QH2 ARG 52 0.757 -9.558 8.793 1.00 0.00 Didn't type the following atom: ATOM 20502 QG ARG 53 5.989 -7.123 1.884 1.00 0.00 Didn't type the following atom: ATOM 20504 QH1 ARG 53 4.142 -7.731 -0.850 1.00 0.00 Didn't type the following atom: ATOM 20577 QB TRP 56 2.910 -10.261 5.385 1.00 0.00 Didn't type the following atom: ATOM 20664 QD2 ASN 60 2.823 -14.824 5.639 0.00 0.00 Didn't type the following atom: ATOM 20730 QG LYS 63 0.349 -15.711 13.968 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m17.pdb ############========== now at pdbs/nmr/1san-m17.pdb 1431 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 20804 QE MET 6 7.642 5.403 7.975 0.00 0.00 Didn't type the following atom: ATOM 20841 QB TYR 8 -2.356 3.783 7.702 1.00 0.00 Didn't type the following atom: ATOM 20842 QR TYR 8 0.866 3.569 6.915 1.00 0.00 Didn't type the following atom: ATOM 20927 QB GLN 12 -4.454 4.615 5.016 1.00 0.00 Didn't type the following atom: ATOM 20928 QG GLN 12 -6.039 6.046 3.698 1.00 0.00 Didn't type the following atom: ATOM 20983 QB GLU 15 -7.467 1.293 1.197 1.00 0.00 Didn't type the following atom: ATOM 21004 QB LEU 16 -2.518 -1.133 3.490 1.00 0.00 Didn't type the following atom: ATOM 21005 QD1 LEU 16 -1.511 1.435 4.049 1.00 0.00 Didn't type the following atom: ATOM 21006 QD2 LEU 16 -0.621 0.207 1.331 1.00 0.00 Didn't type the following atom: ATOM 21007 QQD LEU 16 -1.066 0.821 2.690 1.00 0.00 Didn't type the following atom: ATOM 21067 QB GLU 19 -3.381 -2.459 -1.679 1.00 0.00 Didn't type the following atom: ATOM 21068 QG GLU 19 -1.820 -2.734 -3.385 1.00 0.00 Didn't type the following atom: ATOM 21089 QB PHE 20 -1.601 -6.362 1.183 1.00 0.00 Didn't type the following atom: ATOM 21090 QR PHE 20 0.607 -8.805 1.395 1.00 0.00 Didn't type the following atom: ATOM 21130 QR PHE 22 -6.193 -6.305 -7.598 1.00 0.00 Didn't type the following atom: ATOM 21146 QD2 ASN 23 0.171 -5.845 -6.315 1.00 0.00 Didn't type the following atom: ATOM 21172 QG ARG 24 3.695 -11.022 -3.204 1.00 0.00 Didn't type the following atom: ATOM 21173 QD ARG 24 3.057 -10.704 -1.028 1.00 0.00 Didn't type the following atom: ATOM 21174 QH1 ARG 24 -0.222 -10.033 -0.891 1.00 0.00 Didn't type the following atom: ATOM 21219 QD1 LEU 26 1.687 -1.233 -3.486 1.00 0.00 Didn't type the following atom: ATOM 21220 QD2 LEU 26 0.227 -2.625 -5.778 1.00 0.00 Didn't type the following atom: ATOM 21221 QQD LEU 26 0.957 -1.929 -4.632 1.00 0.00 Didn't type the following atom: ATOM 21262 QG ARG 28 6.375 4.184 -9.464 1.00 0.00 Didn't type the following atom: ATOM 21320 QG ARG 30 -1.076 -1.619 -7.708 1.00 0.00 Didn't type the following atom: ATOM 21352 QH2 ARG 31 3.567 6.722 -4.809 1.00 0.00 Didn't type the following atom: ATOM 21372 QG1 ILE 32 3.829 6.305 -8.840 1.00 0.00 Didn't type the following atom: ATOM 21373 QG2 ILE 32 0.758 7.476 -9.505 1.00 0.00 Didn't type the following atom: ATOM 21390 QB GLU 33 -2.668 2.951 -8.847 1.00 0.00 Didn't type the following atom: ATOM 21411 QG1 ILE 34 -2.386 2.612 -2.096 1.00 0.00 Didn't type the following atom: ATOM 21412 QG2 ILE 34 -0.643 1.384 -4.344 1.00 0.00 Didn't type the following atom: ATOM 21413 QD1 ILE 34 -2.643 0.402 -1.520 1.00 0.00 Didn't type the following atom: ATOM 21424 QB ALA 35 0.880 6.886 -3.326 1.00 0.00 Didn't type the following atom: ATOM 21473 QB LEU 38 -3.790 6.195 0.671 1.00 0.00 Didn't type the following atom: ATOM 21474 QD1 LEU 38 -3.594 3.315 1.264 1.00 0.00 Didn't type the following atom: ATOM 21475 QD2 LEU 38 -6.344 3.904 0.076 1.00 0.00 Didn't type the following atom: ATOM 21476 QQD LEU 38 -4.969 3.609 0.670 1.00 0.00 Didn't type the following atom: ATOM 21508 QB LEU 40 0.061 7.144 1.276 1.00 0.00 Didn't type the following atom: ATOM 21509 QD1 LEU 40 -1.365 5.494 3.020 1.00 0.00 Didn't type the following atom: ATOM 21510 QD2 LEU 40 -0.171 7.945 4.456 1.00 0.00 Didn't type the following atom: ATOM 21511 QQD LEU 40 -0.768 6.719 3.738 1.00 0.00 Didn't type the following atom: ATOM 21543 QG GLU 42 6.437 6.580 -2.674 1.00 0.00 Didn't type the following atom: ATOM 21569 QG ARG 43 8.096 7.091 3.650 1.00 0.00 Didn't type the following atom: ATOM 21590 QB GLN 44 2.454 6.649 3.434 1.00 0.00 Didn't type the following atom: ATOM 21591 QG GLN 44 2.344 6.906 5.698 1.00 0.00 Didn't type the following atom: ATOM 21612 QG1 ILE 45 1.160 4.959 -0.536 1.00 0.00 Didn't type the following atom: ATOM 21613 QG2 ILE 45 1.741 1.817 -1.365 1.00 0.00 Didn't type the following atom: ATOM 21614 QD1 ILE 45 -0.361 3.733 0.613 1.00 0.00 Didn't type the following atom: ATOM 21637 QB LYS 46 7.397 3.744 -0.608 1.00 0.00 Didn't type the following atom: ATOM 21662 QG2 ILE 47 6.779 2.587 6.437 1.00 0.00 Didn't type the following atom: ATOM 21688 QB TRP 48 2.460 0.928 3.684 1.00 0.00 Didn't type the following atom: ATOM 21710 QR PHE 49 2.080 -3.299 -0.944 1.00 0.00 Didn't type the following atom: ATOM 21771 QB ARG 52 2.816 -4.738 4.029 1.00 0.00 Didn't type the following atom: ATOM 21772 QG ARG 52 1.485 -6.617 3.644 1.00 0.00 Didn't type the following atom: ATOM 21774 QH1 ARG 52 -1.673 -7.028 3.922 1.00 0.00 Didn't type the following atom: ATOM 21800 QB ARG 53 5.826 -8.256 1.919 1.00 0.00 Didn't type the following atom: ATOM 21802 QD ARG 53 5.489 -9.443 -1.025 1.00 0.00 Didn't type the following atom: ATOM 21803 QH1 ARG 53 5.348 -6.108 -0.157 1.00 0.00 Didn't type the following atom: ATOM 21822 QB MET 54 8.551 -7.384 6.363 1.00 0.00 Didn't type the following atom: ATOM 21876 QB TRP 56 3.247 -10.568 4.926 1.00 0.00 Didn't type the following atom: ATOM 21928 QD LYS 58 7.601 -13.307 9.341 0.00 0.00 Didn't type the following atom: ATOM 21963 QD2 ASN 60 0.052 -13.138 6.858 0.00 0.00 Didn't type the following atom: ATOM 22029 QG LYS 63 -4.004 -17.999 9.891 0.00 0.00 Didn't type the following atom: ATOM 22032 QZ LYS 63 -2.243 -15.965 10.836 0.00 0.00 Didn't type the following atom: ATOM 22057 QG GLU 65 -2.099 -18.152 7.429 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m18.pdb ############========== now at pdbs/nmr/1san-m18.pdb 1432 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 22140 QB TYR 8 -1.973 3.191 7.736 1.00 0.00 Didn't type the following atom: ATOM 22141 QR TYR 8 1.331 3.102 7.178 1.00 0.00 Didn't type the following atom: ATOM 22226 QB GLN 12 -4.218 4.482 5.081 1.00 0.00 Didn't type the following atom: ATOM 22263 QB LEU 14 -9.388 -0.210 5.114 1.00 0.00 Didn't type the following atom: ATOM 22282 QB GLU 15 -7.298 1.458 1.159 1.00 0.00 Didn't type the following atom: ATOM 22303 QB LEU 16 -2.500 -1.222 3.280 1.00 0.00 Didn't type the following atom: ATOM 22304 QD1 LEU 16 -1.387 1.262 3.878 1.00 0.00 Didn't type the following atom: ATOM 22305 QD2 LEU 16 -0.526 0.042 1.121 1.00 0.00 Didn't type the following atom: ATOM 22306 QQD LEU 16 -0.956 0.652 2.500 1.00 0.00 Didn't type the following atom: ATOM 22323 QG GLU 17 -3.585 -6.202 4.897 1.00 0.00 Didn't type the following atom: ATOM 22346 QB LYS 18 -8.436 -3.714 0.337 1.00 0.00 Didn't type the following atom: ATOM 22366 QB GLU 19 -2.955 -2.893 -1.589 1.00 0.00 Didn't type the following atom: ATOM 22367 QG GLU 19 -3.213 -1.836 -3.587 1.00 0.00 Didn't type the following atom: ATOM 22388 QB PHE 20 -2.073 -6.646 1.512 1.00 0.00 Didn't type the following atom: ATOM 22389 QR PHE 20 0.369 -8.839 1.993 1.00 0.00 Didn't type the following atom: ATOM 22429 QR PHE 22 -5.883 -6.475 -7.796 1.00 0.00 Didn't type the following atom: ATOM 22445 QD2 ASN 23 0.386 -5.415 -5.087 1.00 0.00 Didn't type the following atom: ATOM 22470 QB ARG 24 2.687 -10.175 -3.729 1.00 0.00 Didn't type the following atom: ATOM 22517 QB LEU 26 3.035 -1.472 -6.022 1.00 0.00 Didn't type the following atom: ATOM 22518 QD1 LEU 26 0.666 -0.983 -4.656 1.00 0.00 Didn't type the following atom: ATOM 22519 QD2 LEU 26 0.207 -2.968 -7.038 1.00 0.00 Didn't type the following atom: ATOM 22520 QQD LEU 26 0.436 -1.975 -5.847 1.00 0.00 Didn't type the following atom: ATOM 22563 QH1 ARG 28 4.953 5.620 -8.294 1.00 0.00 Didn't type the following atom: ATOM 22591 QD ARG 29 -0.468 3.859 -12.661 1.00 0.00 Didn't type the following atom: ATOM 22619 QG ARG 30 -1.283 0.059 -7.820 1.00 0.00 Didn't type the following atom: ATOM 22647 QB ARG 31 4.007 3.027 -6.791 1.00 0.00 Didn't type the following atom: ATOM 22648 QG ARG 31 3.201 2.754 -4.444 1.00 0.00 Didn't type the following atom: ATOM 22689 QB GLU 33 -2.990 3.079 -8.756 1.00 0.00 Didn't type the following atom: ATOM 22710 QG1 ILE 34 -2.116 2.854 -2.341 1.00 0.00 Didn't type the following atom: ATOM 22711 QG2 ILE 34 -0.634 1.811 -4.894 1.00 0.00 Didn't type the following atom: ATOM 22712 QD1 ILE 34 -2.314 0.585 -1.919 1.00 0.00 Didn't type the following atom: ATOM 22723 QB ALA 35 0.555 7.527 -4.001 1.00 0.00 Didn't type the following atom: ATOM 22772 QB LEU 38 -3.501 5.870 0.268 1.00 0.00 Didn't type the following atom: ATOM 22773 QD1 LEU 38 -5.600 3.654 -1.065 1.00 0.00 Didn't type the following atom: ATOM 22774 QD2 LEU 38 -3.441 3.125 1.089 1.00 0.00 Didn't type the following atom: ATOM 22775 QQD LEU 38 -4.521 3.389 0.011 1.00 0.00 Didn't type the following atom: ATOM 22807 QB LEU 40 0.478 6.871 2.128 1.00 0.00 Didn't type the following atom: ATOM 22808 QD1 LEU 40 -0.859 4.450 2.824 1.00 0.00 Didn't type the following atom: ATOM 22809 QD2 LEU 40 -0.561 6.532 5.069 1.00 0.00 Didn't type the following atom: ATOM 22810 QQD LEU 40 -0.710 5.491 3.946 1.00 0.00 Didn't type the following atom: ATOM 22825 QG2 THR 41 4.313 9.495 3.084 1.00 0.00 Didn't type the following atom: ATOM 22842 QG GLU 42 3.222 6.849 -4.752 1.00 0.00 Didn't type the following atom: ATOM 22868 QG ARG 43 6.872 8.141 1.468 1.00 0.00 Didn't type the following atom: ATOM 22889 QB GLN 44 3.175 6.117 2.957 1.00 0.00 Didn't type the following atom: ATOM 22891 QE2 GLN 44 2.814 5.860 6.958 1.00 0.00 Didn't type the following atom: ATOM 22911 QG1 ILE 45 1.407 4.453 -1.196 1.00 0.00 Didn't type the following atom: ATOM 22912 QG2 ILE 45 1.691 1.257 -1.980 1.00 0.00 Didn't type the following atom: ATOM 22913 QD1 ILE 45 -0.142 3.393 0.085 1.00 0.00 Didn't type the following atom: ATOM 22961 QG2 ILE 47 6.674 2.646 5.641 1.00 0.00 Didn't type the following atom: ATOM 22987 QB TRP 48 2.439 0.830 3.499 1.00 0.00 Didn't type the following atom: ATOM 23009 QR PHE 49 1.957 -3.684 -1.040 1.00 0.00 Didn't type the following atom: ATOM 23070 QB ARG 52 2.644 -4.719 4.612 1.00 0.00 Didn't type the following atom: ATOM 23071 QG ARG 52 1.606 -6.650 3.978 1.00 0.00 Didn't type the following atom: ATOM 23100 QG ARG 53 5.289 -8.167 1.813 1.00 0.00 Didn't type the following atom: ATOM 23102 QH1 ARG 53 4.312 -8.298 -0.977 1.00 0.00 Didn't type the following atom: ATOM 23121 QB MET 54 8.468 -6.577 7.943 1.00 0.00 Didn't type the following atom: ATOM 23175 QB TRP 56 3.048 -10.351 5.787 1.00 0.00 Didn't type the following atom: ATOM 23226 QG LYS 58 7.251 -11.386 11.152 0.00 0.00 Didn't type the following atom: ATOM 23262 QD2 ASN 60 2.803 -14.678 6.256 0.00 0.00 Didn't type the following atom: ATOM 23328 QG LYS 63 -2.095 -23.723 11.442 0.00 0.00 Didn't type the following atom: ATOM 23373 QD PRO 66 1.051 -19.848 13.707 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m19.pdb ############========== now at pdbs/nmr/1san-m19.pdb 1433 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 23440 QR TYR 8 1.563 3.610 6.861 1.00 0.00 Didn't type the following atom: ATOM 23525 QB GLN 12 -4.173 4.240 5.097 1.00 0.00 Didn't type the following atom: ATOM 23581 QB GLU 15 -7.387 1.419 1.117 1.00 0.00 Didn't type the following atom: ATOM 23602 QB LEU 16 -2.558 -1.109 2.963 1.00 0.00 Didn't type the following atom: ATOM 23603 QD1 LEU 16 -1.570 1.544 3.433 1.00 0.00 Didn't type the following atom: ATOM 23604 QD2 LEU 16 -0.685 0.194 0.774 1.00 0.00 Didn't type the following atom: ATOM 23605 QQD LEU 16 -1.127 0.869 2.103 1.00 0.00 Didn't type the following atom: ATOM 23622 QG GLU 17 -3.096 -6.612 4.076 1.00 0.00 Didn't type the following atom: ATOM 23648 QE LYS 18 -7.271 -2.913 -3.404 1.00 0.00 Didn't type the following atom: ATOM 23666 QG GLU 19 -3.125 -2.167 -1.758 1.00 0.00 Didn't type the following atom: ATOM 23687 QB PHE 20 -2.048 -6.534 1.247 1.00 0.00 Didn't type the following atom: ATOM 23688 QR PHE 20 0.262 -8.755 2.010 1.00 0.00 Didn't type the following atom: ATOM 23727 QB PHE 22 -5.724 -6.793 -4.617 1.00 0.00 Didn't type the following atom: ATOM 23728 QR PHE 22 -6.911 -6.953 -7.704 1.00 0.00 Didn't type the following atom: ATOM 23744 QD2 ASN 23 0.831 -5.479 -5.215 1.00 0.00 Didn't type the following atom: ATOM 23769 QB ARG 24 3.236 -10.063 -3.739 1.00 0.00 Didn't type the following atom: ATOM 23816 QB LEU 26 4.196 -1.240 -5.597 1.00 0.00 Didn't type the following atom: ATOM 23817 QD1 LEU 26 2.760 -0.426 -3.376 1.00 0.00 Didn't type the following atom: ATOM 23818 QD2 LEU 26 0.965 -2.038 -5.254 1.00 0.00 Didn't type the following atom: ATOM 23819 QQD LEU 26 1.862 -1.232 -4.315 1.00 0.00 Didn't type the following atom: ATOM 23891 QH1 ARG 29 -1.950 4.621 -10.930 1.00 0.00 Didn't type the following atom: ATOM 23917 QB ARG 30 0.397 -0.982 -8.880 1.00 0.00 Didn't type the following atom: ATOM 23918 QG ARG 30 -0.717 -1.301 -6.906 1.00 0.00 Didn't type the following atom: ATOM 23946 QB ARG 31 3.455 2.463 -6.369 1.00 0.00 Didn't type the following atom: ATOM 23947 QG ARG 31 3.103 3.623 -4.219 1.00 0.00 Didn't type the following atom: ATOM 23948 QD ARG 31 4.507 1.907 -3.547 1.00 0.00 Didn't type the following atom: ATOM 23970 QG1 ILE 32 3.044 6.737 -9.170 1.00 0.00 Didn't type the following atom: ATOM 23971 QG2 ILE 32 -0.080 7.768 -9.748 1.00 0.00 Didn't type the following atom: ATOM 23988 QB GLU 33 -3.162 3.031 -8.508 1.00 0.00 Didn't type the following atom: ATOM 23989 QG GLU 33 -4.325 4.020 -10.272 1.00 0.00 Didn't type the following atom: ATOM 24009 QG1 ILE 34 -2.996 2.026 -2.097 1.00 0.00 Didn't type the following atom: ATOM 24010 QG2 ILE 34 -1.270 1.667 -4.791 1.00 0.00 Didn't type the following atom: ATOM 24011 QD1 ILE 34 -0.855 2.550 -1.757 1.00 0.00 Didn't type the following atom: ATOM 24022 QB ALA 35 0.340 7.627 -3.892 1.00 0.00 Didn't type the following atom: ATOM 24071 QB LEU 38 -3.628 6.126 0.556 1.00 0.00 Didn't type the following atom: ATOM 24072 QD1 LEU 38 -5.934 4.013 -0.798 1.00 0.00 Didn't type the following atom: ATOM 24073 QD2 LEU 38 -3.675 3.350 1.215 1.00 0.00 Didn't type the following atom: ATOM 24074 QQD LEU 38 -4.805 3.681 0.208 1.00 0.00 Didn't type the following atom: ATOM 24106 QB LEU 40 0.560 6.527 1.254 1.00 0.00 Didn't type the following atom: ATOM 24107 QD1 LEU 40 -0.820 4.530 2.687 1.00 0.00 Didn't type the following atom: ATOM 24108 QD2 LEU 40 0.305 6.845 4.462 1.00 0.00 Didn't type the following atom: ATOM 24109 QQD LEU 40 -0.258 5.687 3.575 1.00 0.00 Didn't type the following atom: ATOM 24141 QG GLU 42 4.090 7.090 -5.498 1.00 0.00 Didn't type the following atom: ATOM 24188 QB GLN 44 3.663 6.491 3.067 1.00 0.00 Didn't type the following atom: ATOM 24190 QE2 GLN 44 3.283 6.226 6.487 1.00 0.00 Didn't type the following atom: ATOM 24210 QG1 ILE 45 1.152 4.231 0.330 1.00 0.00 Didn't type the following atom: ATOM 24211 QG2 ILE 45 1.799 1.744 -1.611 1.00 0.00 Didn't type the following atom: ATOM 24212 QD1 ILE 45 0.769 5.302 -1.683 1.00 0.00 Didn't type the following atom: ATOM 24286 QB TRP 48 2.631 1.032 3.503 1.00 0.00 Didn't type the following atom: ATOM 24308 QR PHE 49 2.105 -3.099 -1.285 1.00 0.00 Didn't type the following atom: ATOM 24369 QB ARG 52 2.181 -4.528 4.829 1.00 0.00 Didn't type the following atom: ATOM 24370 QG ARG 52 0.851 -6.433 4.766 1.00 0.00 Didn't type the following atom: ATOM 24399 QG ARG 53 4.830 -9.349 1.657 1.00 0.00 Didn't type the following atom: ATOM 24401 QH1 ARG 53 2.157 -8.209 -0.348 1.00 0.00 Didn't type the following atom: ATOM 24402 QH2 ARG 53 1.799 -5.137 0.445 1.00 0.00 Didn't type the following atom: ATOM 24474 QB TRP 56 2.520 -10.178 5.722 1.00 0.00 Didn't type the following atom: ATOM 24525 QG LYS 58 7.863 -11.501 10.994 0.00 0.00 Didn't type the following atom: ATOM 24544 QB GLU 59 1.227 -11.667 10.839 0.00 0.00 Didn't type the following atom: ATOM 24561 QD2 ASN 60 0.033 -13.052 8.111 0.00 0.00 Didn't type the following atom: ATOM 24584 QB LYS 61 3.591 -16.607 12.309 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m2.pdb ############========== now at pdbs/nmr/1san-m2.pdb 1434 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 1356 QB TYR 8 -2.291 3.610 7.554 1.00 0.00 Didn't type the following atom: ATOM 1357 QR TYR 8 0.981 3.543 6.890 1.00 0.00 Didn't type the following atom: ATOM 1442 QB GLN 12 -4.368 4.685 5.127 1.00 0.00 Didn't type the following atom: ATOM 1443 QG GLN 12 -5.777 6.272 3.799 1.00 0.00 Didn't type the following atom: ATOM 1479 QB LEU 14 -9.559 0.226 4.434 1.00 0.00 Didn't type the following atom: ATOM 1498 QB GLU 15 -7.018 1.903 0.608 1.00 0.00 Didn't type the following atom: ATOM 1499 QG GLU 15 -5.778 1.881 -1.314 1.00 0.00 Didn't type the following atom: ATOM 1519 QB LEU 16 -2.538 -1.076 3.395 1.00 0.00 Didn't type the following atom: ATOM 1520 QD1 LEU 16 -1.546 1.404 4.271 1.00 0.00 Didn't type the following atom: ATOM 1521 QD2 LEU 16 -0.471 0.454 1.511 1.00 0.00 Didn't type the following atom: ATOM 1522 QQD LEU 16 -1.009 0.929 2.891 1.00 0.00 Didn't type the following atom: ATOM 1539 QG GLU 17 -3.757 -6.169 4.613 1.00 0.00 Didn't type the following atom: ATOM 1564 QD LYS 18 -8.046 -2.507 -2.871 1.00 0.00 Didn't type the following atom: ATOM 1582 QB GLU 19 -2.960 -2.502 -2.109 1.00 0.00 Didn't type the following atom: ATOM 1583 QG GLU 19 -1.105 -3.331 -3.223 1.00 0.00 Didn't type the following atom: ATOM 1604 QB PHE 20 -1.940 -6.351 1.513 1.00 0.00 Didn't type the following atom: ATOM 1605 QR PHE 20 0.730 -8.367 1.748 1.00 0.00 Didn't type the following atom: ATOM 1644 QB PHE 22 -5.468 -7.016 -4.349 1.00 0.00 Didn't type the following atom: ATOM 1645 QR PHE 22 -7.442 -7.102 -6.888 1.00 0.00 Didn't type the following atom: ATOM 1661 QD2 ASN 23 0.906 -5.392 -5.725 1.00 0.00 Didn't type the following atom: ATOM 1686 QB ARG 24 3.225 -9.517 -2.991 1.00 0.00 Didn't type the following atom: ATOM 1687 QG ARG 24 1.449 -9.548 -1.228 1.00 0.00 Didn't type the following atom: ATOM 1734 QD1 LEU 26 2.227 -0.779 -3.564 1.00 0.00 Didn't type the following atom: ATOM 1735 QD2 LEU 26 0.704 -1.807 -6.018 1.00 0.00 Didn't type the following atom: ATOM 1736 QQD LEU 26 1.465 -1.293 -4.791 1.00 0.00 Didn't type the following atom: ATOM 1835 QG ARG 30 -1.374 -1.280 -7.542 1.00 0.00 Didn't type the following atom: ATOM 1838 QH2 ARG 30 -5.005 -1.567 -4.292 1.00 0.00 Didn't type the following atom: ATOM 1864 QG ARG 31 3.197 2.945 -4.453 1.00 0.00 Didn't type the following atom: ATOM 1926 QG1 ILE 34 -2.267 2.648 -1.969 1.00 0.00 Didn't type the following atom: ATOM 1927 QG2 ILE 34 -1.006 1.449 -4.602 1.00 0.00 Didn't type the following atom: ATOM 1928 QD1 ILE 34 -2.553 0.400 -1.554 1.00 0.00 Didn't type the following atom: ATOM 1939 QB ALA 35 0.772 6.951 -3.462 1.00 0.00 Didn't type the following atom: ATOM 1988 QB LEU 38 -3.165 6.602 1.092 1.00 0.00 Didn't type the following atom: ATOM 1989 QD1 LEU 38 -2.307 3.913 1.792 1.00 0.00 Didn't type the following atom: ATOM 1990 QD2 LEU 38 -4.901 3.709 0.260 1.00 0.00 Didn't type the following atom: ATOM 1991 QQD LEU 38 -3.604 3.811 1.026 1.00 0.00 Didn't type the following atom: ATOM 2023 QB LEU 40 0.321 7.696 1.706 1.00 0.00 Didn't type the following atom: ATOM 2024 QD1 LEU 40 -0.569 6.613 4.126 1.00 0.00 Didn't type the following atom: ATOM 2025 QD2 LEU 40 0.677 9.450 4.504 1.00 0.00 Didn't type the following atom: ATOM 2026 QQD LEU 40 0.054 8.031 4.315 1.00 0.00 Didn't type the following atom: ATOM 2057 QB GLU 42 3.512 6.606 -3.882 1.00 0.00 Didn't type the following atom: ATOM 2105 QB GLN 44 3.027 6.722 2.813 1.00 0.00 Didn't type the following atom: ATOM 2127 QG1 ILE 45 0.229 3.661 -0.786 1.00 0.00 Didn't type the following atom: ATOM 2128 QG2 ILE 45 1.604 1.446 -1.618 1.00 0.00 Didn't type the following atom: ATOM 2129 QD1 ILE 45 0.824 5.454 0.489 1.00 0.00 Didn't type the following atom: ATOM 2152 QB LYS 46 7.222 2.526 -1.124 1.00 0.00 Didn't type the following atom: ATOM 2203 QB TRP 48 2.378 0.828 4.082 1.00 0.00 Didn't type the following atom: ATOM 2225 QR PHE 49 1.626 -3.314 -0.500 1.00 0.00 Didn't type the following atom: ATOM 2286 QB ARG 52 2.735 -4.692 4.829 1.00 0.00 Didn't type the following atom: ATOM 2287 QG ARG 52 1.613 -6.520 4.099 1.00 0.00 Didn't type the following atom: ATOM 2316 QG ARG 53 5.646 -8.743 1.496 1.00 0.00 Didn't type the following atom: ATOM 2318 QH1 ARG 53 5.102 -6.846 -1.300 1.00 0.00 Didn't type the following atom: ATOM 2391 QB TRP 56 3.420 -10.630 4.516 1.00 0.00 Didn't type the following atom: ATOM 2415 QG LYS 57 8.207 -15.354 4.210 0.00 0.00 Didn't type the following atom: ATOM 2477 QB ASN 60 2.802 -17.008 4.063 0.00 0.00 Didn't type the following atom: ATOM 2571 QB GLU 65 6.027 -17.197 2.030 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m20.pdb ############========== now at pdbs/nmr/1san-m20.pdb 1435 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 Didn't type the following atom: ATOM 24738 QB TYR 8 -2.123 3.737 7.657 1.00 0.00 Didn't type the following atom: ATOM 24739 QR TYR 8 1.078 3.496 6.820 1.00 0.00 Didn't type the following atom: ATOM 24824 QB GLN 12 -4.281 4.447 4.807 1.00 0.00 Didn't type the following atom: ATOM 24861 QB LEU 14 -9.326 -0.306 5.100 1.00 0.00 Didn't type the following atom: ATOM 24880 QB GLU 15 -7.080 1.299 1.151 1.00 0.00 Didn't type the following atom: ATOM 24881 QG GLU 15 -6.803 1.095 -1.155 1.00 0.00 Didn't type the following atom: ATOM 24901 QB LEU 16 -2.388 -1.269 3.245 1.00 0.00 Didn't type the following atom: ATOM 24902 QD1 LEU 16 -1.330 1.302 3.674 1.00 0.00 Didn't type the following atom: ATOM 24903 QD2 LEU 16 -0.586 0.001 0.944 1.00 0.00 Didn't type the following atom: ATOM 24904 QQD LEU 16 -0.958 0.651 2.309 1.00 0.00 Didn't type the following atom: ATOM 24921 QG GLU 17 -3.048 -6.330 4.868 1.00 0.00 Didn't type the following atom: ATOM 24944 QB LYS 18 -8.233 -3.904 0.226 1.00 0.00 Didn't type the following atom: ATOM 24948 QZ LYS 18 -9.879 -1.852 -0.451 1.00 0.00 Didn't type the following atom: ATOM 24965 QG GLU 19 -2.958 -2.839 -1.237 1.00 0.00 Didn't type the following atom: ATOM 24986 QB PHE 20 -1.719 -6.624 1.510 1.00 0.00 Didn't type the following atom: ATOM 24987 QR PHE 20 0.538 -8.930 2.175 1.00 0.00 Didn't type the following atom: ATOM 25027 QR PHE 22 -7.030 -7.991 -7.151 1.00 0.00 Didn't type the following atom: ATOM 25043 QD2 ASN 23 0.041 -5.568 -6.247 1.00 0.00 Didn't type the following atom: ATOM 25069 QG ARG 24 1.989 -10.325 -1.984 1.00 0.00 Didn't type the following atom: ATOM 25116 QD1 LEU 26 2.337 0.182 -4.021 1.00 0.00 Didn't type the following atom: ATOM 25117 QD2 LEU 26 0.491 -1.821 -5.457 1.00 0.00 Didn't type the following atom: ATOM 25118 QQD LEU 26 1.414 -0.820 -4.739 1.00 0.00 Didn't type the following atom: ATOM 25189 QD ARG 29 -0.178 4.235 -12.568 1.00 0.00 Didn't type the following atom: ATOM 25216 QB ARG 30 0.106 -0.156 -9.432 1.00 0.00 Didn't type the following atom: ATOM 25218 QD ARG 30 -2.667 1.571 -8.397 1.00 0.00 Didn't type the following atom: ATOM 25219 QH1 ARG 30 -1.540 -0.537 -5.935 1.00 0.00 Didn't type the following atom: ATOM 25246 QG ARG 31 3.179 3.210 -4.478 1.00 0.00 Didn't type the following atom: ATOM 25287 QB GLU 33 -2.889 4.014 -9.323 1.00 0.00 Didn't type the following atom: ATOM 25308 QG1 ILE 34 -2.360 3.236 -2.519 1.00 0.00 Didn't type the following atom: ATOM 25309 QG2 ILE 34 -0.346 2.450 -4.754 1.00 0.00 Didn't type the following atom: ATOM 25310 QD1 ILE 34 -2.324 0.989 -2.178 1.00 0.00 Didn't type the following atom: ATOM 25321 QB ALA 35 0.505 7.909 -3.817 1.00 0.00 Didn't type the following atom: ATOM 25370 QB LEU 38 -3.783 6.425 0.367 1.00 0.00 Didn't type the following atom: ATOM 25371 QD1 LEU 38 -2.979 3.661 0.642 1.00 0.00 Didn't type the following atom: ATOM 25372 QD2 LEU 38 -5.994 3.838 0.051 1.00 0.00 Didn't type the following atom: ATOM 25373 QQD LEU 38 -4.487 3.749 0.346 1.00 0.00 Didn't type the following atom: ATOM 25405 QB LEU 40 -0.067 7.297 0.693 1.00 0.00 Didn't type the following atom: ATOM 25406 QD1 LEU 40 -0.765 5.319 2.577 1.00 0.00 Didn't type the following atom: ATOM 25407 QD2 LEU 40 0.112 7.980 3.911 1.00 0.00 Didn't type the following atom: ATOM 25408 QQD LEU 40 -0.326 6.649 3.244 1.00 0.00 Didn't type the following atom: ATOM 25440 QG GLU 42 4.996 8.371 -4.563 1.00 0.00 Didn't type the following atom: ATOM 25466 QG ARG 43 6.606 8.486 2.853 1.00 0.00 Didn't type the following atom: ATOM 25487 QB GLN 44 2.891 6.587 3.193 1.00 0.00 Didn't type the following atom: ATOM 25488 QG GLN 44 2.626 6.101 5.483 1.00 0.00 Didn't type the following atom: ATOM 25509 QG1 ILE 45 1.450 4.794 0.104 1.00 0.00 Didn't type the following atom: ATOM 25510 QG2 ILE 45 1.694 2.036 -1.726 1.00 0.00 Didn't type the following atom: ATOM 25511 QD1 ILE 45 1.044 5.363 -2.063 1.00 0.00 Didn't type the following atom: ATOM 25559 QG2 ILE 47 7.128 2.354 6.545 1.00 0.00 Didn't type the following atom: ATOM 25585 QB TRP 48 2.610 0.729 3.703 1.00 0.00 Didn't type the following atom: ATOM 25607 QR PHE 49 2.078 -3.693 -0.730 1.00 0.00 Didn't type the following atom: ATOM 25625 QB GLN 50 9.148 -1.784 3.626 1.00 0.00 Didn't type the following atom: ATOM 25668 QB ARG 52 2.876 -5.014 4.683 1.00 0.00 Didn't type the following atom: ATOM 25669 QG ARG 52 1.410 -6.777 4.929 1.00 0.00 Didn't type the following atom: ATOM 25698 QG ARG 53 5.404 -10.370 2.090 1.00 0.00 Didn't type the following atom: ATOM 25700 QH1 ARG 53 2.865 -10.405 0.365 1.00 0.00 Didn't type the following atom: ATOM 25701 QH2 ARG 53 2.130 -7.590 -0.873 1.00 0.00 Didn't type the following atom: ATOM 25719 QB MET 54 8.365 -7.569 7.512 1.00 0.00 Didn't type the following atom: ATOM 25773 QB TRP 56 3.479 -11.097 5.592 1.00 0.00 Didn't type the following atom: ATOM 25798 QD LYS 57 6.530 -17.061 4.164 0.00 0.00 Didn't type the following atom: ATOM 25800 QZ LYS 57 6.925 -19.854 3.709 0.00 0.00 Didn't type the following atom: ATOM 25824 QG LYS 58 7.094 -13.098 10.632 0.00 0.00 Didn't type the following atom: ATOM 25859 QB ASN 60 2.380 -17.686 6.582 0.00 0.00 Didn't type the following atom: ATOM 25929 QZ LYS 63 -0.482 -18.861 4.279 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m3.pdb ############========== now at pdbs/nmr/1san-m3.pdb 1436 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 46 plot_file= 0 Didn't type the following atom: ATOM 2618 QE MET 6 5.270 9.377 8.697 0.00 0.00 Didn't type the following atom: ATOM 2655 QB TYR 8 -2.219 3.580 8.485 1.00 0.00 Didn't type the following atom: ATOM 2656 QR TYR 8 0.886 3.348 7.323 1.00 0.00 Didn't type the following atom: ATOM 2741 QB GLN 12 -4.382 4.548 5.057 1.00 0.00 Didn't type the following atom: ATOM 2797 QB GLU 15 -7.642 1.489 1.681 1.00 0.00 Didn't type the following atom: ATOM 2818 QB LEU 16 -2.572 -1.125 3.313 1.00 0.00 Didn't type the following atom: ATOM 2819 QD1 LEU 16 -1.526 1.421 4.030 1.00 0.00 Didn't type the following atom: ATOM 2820 QD2 LEU 16 -0.910 0.497 1.147 1.00 0.00 Didn't type the following atom: ATOM 2821 QQD LEU 16 -1.218 0.959 2.588 1.00 0.00 Didn't type the following atom: ATOM 2881 QB GLU 19 -3.678 -2.187 -1.862 1.00 0.00 Didn't type the following atom: ATOM 2882 QG GLU 19 -2.154 -2.395 -3.617 1.00 0.00 Didn't type the following atom: ATOM 2903 QB PHE 20 -1.666 -5.949 0.906 1.00 0.00 Didn't type the following atom: ATOM 2904 QR PHE 20 1.039 -7.825 1.148 1.00 0.00 Didn't type the following atom: ATOM 2943 QB PHE 22 -6.299 -6.930 -4.185 1.00 0.00 Didn't type the following atom: ATOM 2944 QR PHE 22 -7.013 -7.157 -7.380 1.00 0.00 Didn't type the following atom: ATOM 2960 QD2 ASN 23 -0.072 -5.595 -6.169 1.00 0.00 Didn't type the following atom: ATOM 2985 QB ARG 24 2.625 -9.871 -3.925 1.00 0.00 Didn't type the following atom: ATOM 2989 QH2 ARG 24 -2.661 -10.618 -3.227 1.00 0.00 Didn't type the following atom: ATOM 3033 QD1 LEU 26 4.169 -1.005 -3.616 1.00 0.00 Didn't type the following atom: ATOM 3034 QD2 LEU 26 1.563 -1.097 -5.412 1.00 0.00 Didn't type the following atom: ATOM 3035 QQD LEU 26 2.866 -1.051 -4.514 1.00 0.00 Didn't type the following atom: ATOM 3133 QB ARG 30 0.844 -0.970 -9.547 1.00 0.00 Didn't type the following atom: ATOM 3135 QD ARG 30 -1.245 -1.128 -7.094 1.00 0.00 Didn't type the following atom: ATOM 3163 QG ARG 31 4.354 1.556 -4.969 1.00 0.00 Didn't type the following atom: ATOM 3186 QG1 ILE 32 3.276 7.139 -9.555 1.00 0.00 Didn't type the following atom: ATOM 3187 QG2 ILE 32 0.075 7.902 -9.715 1.00 0.00 Didn't type the following atom: ATOM 3204 QB GLU 33 -2.628 2.825 -8.890 1.00 0.00 Didn't type the following atom: ATOM 3205 QG GLU 33 -2.777 3.815 -10.990 1.00 0.00 Didn't type the following atom: ATOM 3225 QG1 ILE 34 -2.082 1.326 -2.567 1.00 0.00 Didn't type the following atom: ATOM 3226 QG2 ILE 34 -0.100 1.714 -4.862 1.00 0.00 Didn't type the following atom: ATOM 3227 QD1 ILE 34 -0.760 3.071 -1.835 1.00 0.00 Didn't type the following atom: ATOM 3238 QB ALA 35 0.531 7.132 -3.689 1.00 0.00 Didn't type the following atom: ATOM 3287 QB LEU 38 -3.740 5.881 0.481 1.00 0.00 Didn't type the following atom: ATOM 3288 QD1 LEU 38 -2.904 3.198 0.848 1.00 0.00 Didn't type the following atom: ATOM 3289 QD2 LEU 38 -5.889 3.280 0.126 1.00 0.00 Didn't type the following atom: ATOM 3290 QQD LEU 38 -4.396 3.239 0.487 1.00 0.00 Didn't type the following atom: ATOM 3322 QB LEU 40 0.098 6.837 0.968 1.00 0.00 Didn't type the following atom: ATOM 3323 QD1 LEU 40 -0.317 4.924 2.889 1.00 0.00 Didn't type the following atom: ATOM 3324 QD2 LEU 40 -0.333 7.760 4.142 1.00 0.00 Didn't type the following atom: ATOM 3325 QQD LEU 40 -0.325 6.342 3.516 1.00 0.00 Didn't type the following atom: ATOM 3340 QG2 THR 41 3.459 10.715 3.406 1.00 0.00 Didn't type the following atom: ATOM 3383 QG ARG 43 7.235 8.582 3.190 1.00 0.00 Didn't type the following atom: ATOM 3404 QB GLN 44 3.251 6.927 3.297 1.00 0.00 Didn't type the following atom: ATOM 3405 QG GLN 44 2.249 5.978 5.153 1.00 0.00 Didn't type the following atom: ATOM 3426 QG1 ILE 45 1.073 4.501 -0.688 1.00 0.00 Didn't type the following atom: ATOM 3427 QG2 ILE 45 2.430 2.207 -1.860 1.00 0.00 Didn't type the following atom: ATOM 3428 QD1 ILE 45 2.179 6.488 -0.818 1.00 0.00 Didn't type the following atom: ATOM 3451 QB LYS 46 7.839 3.115 -0.838 1.00 0.00 Didn't type the following atom: ATOM 3502 QB TRP 48 2.613 0.847 3.777 1.00 0.00 Didn't type the following atom: ATOM 3524 QR PHE 49 1.896 -2.547 -1.340 1.00 0.00 Didn't type the following atom: ATOM 3585 QB ARG 52 3.061 -5.122 3.890 1.00 0.00 Didn't type the following atom: ATOM 3586 QG ARG 52 0.945 -5.360 4.300 1.00 0.00 Didn't type the following atom: ATOM 3589 QH2 ARG 52 -2.635 -8.269 3.152 1.00 0.00 Didn't type the following atom: ATOM 3615 QG ARG 53 5.376 -8.188 1.482 1.00 0.00 Didn't type the following atom: ATOM 3617 QH1 ARG 53 4.669 -5.766 -0.314 1.00 0.00 Didn't type the following atom: ATOM 3618 QH2 ARG 53 5.123 -7.447 -2.996 1.00 0.00 Didn't type the following atom: ATOM 3662 QG LYS 55 3.074 -8.847 11.490 1.00 0.00 Didn't type the following atom: ATOM 3690 QB TRP 56 2.876 -10.379 5.345 1.00 0.00 Didn't type the following atom: ATOM 3713 QB LYS 57 6.875 -13.185 5.968 0.00 0.00 Didn't type the following atom: ATOM 3717 QZ LYS 57 10.065 -16.943 4.880 0.00 0.00 Didn't type the following atom: ATOM 3741 QG LYS 58 4.429 -12.585 12.825 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m4.pdb ############========== now at pdbs/nmr/1san-m4.pdb 1437 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 3954 QB TYR 8 -1.804 3.483 7.569 1.00 0.00 Didn't type the following atom: ATOM 3955 QR TYR 8 1.295 3.597 6.319 1.00 0.00 Didn't type the following atom: ATOM 4040 QB GLN 12 -4.307 4.499 5.048 1.00 0.00 Didn't type the following atom: ATOM 4096 QB GLU 15 -7.408 1.547 1.393 1.00 0.00 Didn't type the following atom: ATOM 4097 QG GLU 15 -7.060 1.741 -0.867 1.00 0.00 Didn't type the following atom: ATOM 4117 QB LEU 16 -2.491 -1.223 3.087 1.00 0.00 Didn't type the following atom: ATOM 4118 QD1 LEU 16 -1.511 1.362 3.711 1.00 0.00 Didn't type the following atom: ATOM 4119 QD2 LEU 16 -0.656 0.220 0.961 1.00 0.00 Didn't type the following atom: ATOM 4120 QQD LEU 16 -1.084 0.791 2.336 1.00 0.00 Didn't type the following atom: ATOM 4180 QB GLU 19 -2.946 -2.547 -2.401 1.00 0.00 Didn't type the following atom: ATOM 4181 QG GLU 19 -4.981 -1.394 -2.866 1.00 0.00 Didn't type the following atom: ATOM 4202 QB PHE 20 -1.808 -6.280 1.192 1.00 0.00 Didn't type the following atom: ATOM 4203 QR PHE 20 0.861 -8.243 1.461 1.00 0.00 Didn't type the following atom: ATOM 4242 QB PHE 22 -5.495 -6.718 -4.590 1.00 0.00 Didn't type the following atom: ATOM 4243 QR PHE 22 -5.513 -6.239 -7.826 1.00 0.00 Didn't type the following atom: ATOM 4259 QD2 ASN 23 1.074 -5.335 -4.712 1.00 0.00 Didn't type the following atom: ATOM 4331 QB LEU 26 2.631 -1.119 -5.362 1.00 0.00 Didn't type the following atom: ATOM 4332 QD1 LEU 26 0.094 -0.876 -4.334 1.00 0.00 Didn't type the following atom: ATOM 4333 QD2 LEU 26 0.063 -2.809 -6.710 1.00 0.00 Didn't type the following atom: ATOM 4334 QQD LEU 26 0.079 -1.843 -5.522 1.00 0.00 Didn't type the following atom: ATOM 4375 QG ARG 28 5.287 5.489 -9.488 1.00 0.00 Didn't type the following atom: ATOM 4433 QG ARG 30 -1.527 -0.881 -7.878 1.00 0.00 Didn't type the following atom: ATOM 4461 QB ARG 31 3.542 2.709 -6.653 1.00 0.00 Didn't type the following atom: ATOM 4462 QG ARG 31 3.191 3.354 -4.300 1.00 0.00 Didn't type the following atom: ATOM 4463 QD ARG 31 4.191 1.346 -3.898 1.00 0.00 Didn't type the following atom: ATOM 4464 QH1 ARG 31 6.327 4.222 -3.584 1.00 0.00 Didn't type the following atom: ATOM 4503 QB GLU 33 -3.282 3.458 -8.722 1.00 0.00 Didn't type the following atom: ATOM 4524 QG1 ILE 34 -2.552 2.661 -2.179 1.00 0.00 Didn't type the following atom: ATOM 4525 QG2 ILE 34 -0.933 1.800 -4.760 1.00 0.00 Didn't type the following atom: ATOM 4526 QD1 ILE 34 -2.085 0.427 -1.847 1.00 0.00 Didn't type the following atom: ATOM 4537 QB ALA 35 0.471 7.097 -3.491 1.00 0.00 Didn't type the following atom: ATOM 4586 QB LEU 38 -3.532 6.260 0.987 1.00 0.00 Didn't type the following atom: ATOM 4587 QD1 LEU 38 -2.680 3.576 1.535 1.00 0.00 Didn't type the following atom: ATOM 4588 QD2 LEU 38 -5.403 3.433 0.122 1.00 0.00 Didn't type the following atom: ATOM 4589 QQD LEU 38 -4.042 3.505 0.828 1.00 0.00 Didn't type the following atom: ATOM 4621 QB LEU 40 0.006 7.233 1.204 1.00 0.00 Didn't type the following atom: ATOM 4622 QD1 LEU 40 -0.796 6.028 3.568 1.00 0.00 Didn't type the following atom: ATOM 4623 QD2 LEU 40 0.806 8.592 4.092 1.00 0.00 Didn't type the following atom: ATOM 4624 QQD LEU 40 0.005 7.310 3.830 1.00 0.00 Didn't type the following atom: ATOM 4656 QG GLU 42 4.292 6.831 -5.633 1.00 0.00 Didn't type the following atom: ATOM 4703 QB GLN 44 3.651 6.440 2.661 1.00 0.00 Didn't type the following atom: ATOM 4705 QE2 GLN 44 3.168 6.225 6.031 1.00 0.00 Didn't type the following atom: ATOM 4725 QG1 ILE 45 1.454 4.836 -1.016 1.00 0.00 Didn't type the following atom: ATOM 4726 QG2 ILE 45 1.391 1.607 -1.708 1.00 0.00 Didn't type the following atom: ATOM 4727 QD1 ILE 45 -0.012 3.938 0.467 1.00 0.00 Didn't type the following atom: ATOM 4754 QZ LYS 46 6.136 -0.912 -3.872 1.00 0.00 Didn't type the following atom: ATOM 4801 QB TRP 48 2.610 0.968 3.462 1.00 0.00 Didn't type the following atom: ATOM 4822 QB PHE 49 4.938 -2.694 -0.440 1.00 0.00 Didn't type the following atom: ATOM 4823 QR PHE 49 1.752 -3.362 -1.256 1.00 0.00 Didn't type the following atom: ATOM 4884 QB ARG 52 3.226 -5.612 3.738 1.00 0.00 Didn't type the following atom: ATOM 4885 QG ARG 52 1.093 -5.430 4.264 1.00 0.00 Didn't type the following atom: ATOM 4888 QH2 ARG 52 -2.803 -8.462 3.856 1.00 0.00 Didn't type the following atom: ATOM 4915 QD ARG 53 6.367 -7.177 1.585 1.00 0.00 Didn't type the following atom: ATOM 4916 QH1 ARG 53 9.360 -7.030 3.186 1.00 0.00 Didn't type the following atom: ATOM 4937 QE MET 54 10.028 -6.304 6.194 1.00 0.00 Didn't type the following atom: ATOM 4989 QB TRP 56 2.678 -10.571 5.844 1.00 0.00 Didn't type the following atom: ATOM 5013 QG LYS 57 5.490 -16.688 8.123 0.00 0.00 Didn't type the following atom: ATOM 5042 QE LYS 58 6.884 -10.183 12.581 0.00 0.00 Didn't type the following atom: ATOM 5103 QZ LYS 61 3.187 -17.361 11.736 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m5.pdb ############========== now at pdbs/nmr/1san-m5.pdb 1438 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 5215 QG MET 6 5.329 8.413 8.082 0.00 0.00 Didn't type the following atom: ATOM 5216 QE MET 6 7.562 7.696 6.191 0.00 0.00 Didn't type the following atom: ATOM 5253 QB TYR 8 -2.179 4.033 7.430 1.00 0.00 Didn't type the following atom: ATOM 5254 QR TYR 8 1.155 3.850 7.433 1.00 0.00 Didn't type the following atom: ATOM 5339 QB GLN 12 -4.339 4.725 5.177 1.00 0.00 Didn't type the following atom: ATOM 5340 QG GLN 12 -5.866 6.089 3.741 1.00 0.00 Didn't type the following atom: ATOM 5395 QB GLU 15 -7.469 1.475 1.496 1.00 0.00 Didn't type the following atom: ATOM 5396 QG GLU 15 -7.185 1.483 -0.804 1.00 0.00 Didn't type the following atom: ATOM 5416 QB LEU 16 -2.561 -1.061 3.638 1.00 0.00 Didn't type the following atom: ATOM 5417 QD1 LEU 16 -1.504 1.436 4.392 1.00 0.00 Didn't type the following atom: ATOM 5418 QD2 LEU 16 -0.638 0.390 1.609 1.00 0.00 Didn't type the following atom: ATOM 5419 QQD LEU 16 -1.071 0.913 3.001 1.00 0.00 Didn't type the following atom: ATOM 5479 QB GLU 19 -2.732 -2.643 -1.997 1.00 0.00 Didn't type the following atom: ATOM 5501 QB PHE 20 -1.346 -6.049 1.295 1.00 0.00 Didn't type the following atom: ATOM 5502 QR PHE 20 0.591 -8.748 1.551 1.00 0.00 Didn't type the following atom: ATOM 5541 QB PHE 22 -6.099 -6.883 -3.938 1.00 0.00 Didn't type the following atom: ATOM 5542 QR PHE 22 -5.762 -6.842 -7.231 1.00 0.00 Didn't type the following atom: ATOM 5557 QB ASN 23 -2.587 -7.340 -6.773 1.00 0.00 Didn't type the following atom: ATOM 5558 QD2 ASN 23 0.258 -5.988 -6.108 1.00 0.00 Didn't type the following atom: ATOM 5584 QG ARG 24 2.877 -10.540 -1.760 1.00 0.00 Didn't type the following atom: ATOM 5587 QH2 ARG 24 -2.602 -10.655 -2.878 1.00 0.00 Didn't type the following atom: ATOM 5630 QB LEU 26 3.082 -1.696 -6.098 1.00 0.00 Didn't type the following atom: ATOM 5631 QD1 LEU 26 1.070 -1.545 -4.232 1.00 0.00 Didn't type the following atom: ATOM 5632 QD2 LEU 26 0.031 -2.789 -6.779 1.00 0.00 Didn't type the following atom: ATOM 5633 QQD LEU 26 0.550 -2.167 -5.505 1.00 0.00 Didn't type the following atom: ATOM 5733 QD ARG 30 -1.856 0.211 -7.871 1.00 0.00 Didn't type the following atom: ATOM 5764 QH2 ARG 31 1.094 0.579 -2.957 1.00 0.00 Didn't type the following atom: ATOM 5802 QB GLU 33 -2.820 3.061 -8.804 1.00 0.00 Didn't type the following atom: ATOM 5823 QG1 ILE 34 -1.210 2.786 -2.379 1.00 0.00 Didn't type the following atom: ATOM 5824 QG2 ILE 34 -0.864 1.196 -5.141 1.00 0.00 Didn't type the following atom: ATOM 5825 QD1 ILE 34 -1.534 0.635 -1.619 1.00 0.00 Didn't type the following atom: ATOM 5836 QB ALA 35 0.778 7.350 -3.547 1.00 0.00 Didn't type the following atom: ATOM 5885 QB LEU 38 -3.603 6.032 0.582 1.00 0.00 Didn't type the following atom: ATOM 5886 QD1 LEU 38 -2.975 3.224 1.057 1.00 0.00 Didn't type the following atom: ATOM 5887 QD2 LEU 38 -5.838 3.478 0.050 1.00 0.00 Didn't type the following atom: ATOM 5888 QQD LEU 38 -4.407 3.351 0.554 1.00 0.00 Didn't type the following atom: ATOM 5920 QB LEU 40 0.006 7.121 1.523 1.00 0.00 Didn't type the following atom: ATOM 5921 QD1 LEU 40 -1.233 5.345 3.293 1.00 0.00 Didn't type the following atom: ATOM 5922 QD2 LEU 40 -0.264 7.956 4.684 1.00 0.00 Didn't type the following atom: ATOM 5923 QQD LEU 40 -0.749 6.650 3.989 1.00 0.00 Didn't type the following atom: ATOM 5938 QG2 THR 41 4.088 10.154 3.161 1.00 0.00 Didn't type the following atom: ATOM 5955 QG GLU 42 4.391 5.753 -3.558 1.00 0.00 Didn't type the following atom: ATOM 5981 QG ARG 43 7.126 8.626 2.204 1.00 0.00 Didn't type the following atom: ATOM 6002 QB GLN 44 2.847 6.709 3.432 1.00 0.00 Didn't type the following atom: ATOM 6004 QE2 GLN 44 2.534 7.170 7.540 1.00 0.00 Didn't type the following atom: ATOM 6024 QG1 ILE 45 0.181 3.596 0.654 1.00 0.00 Didn't type the following atom: ATOM 6025 QG2 ILE 45 2.189 2.571 -1.485 1.00 0.00 Didn't type the following atom: ATOM 6026 QD1 ILE 45 -0.145 5.255 -0.922 1.00 0.00 Didn't type the following atom: ATOM 6049 QB LYS 46 7.121 3.255 -0.795 1.00 0.00 Didn't type the following atom: ATOM 6052 QE LYS 46 10.014 3.596 -0.739 1.00 0.00 Didn't type the following atom: ATOM 6074 QG2 ILE 47 6.867 2.332 6.351 1.00 0.00 Didn't type the following atom: ATOM 6100 QB TRP 48 2.536 0.927 4.202 1.00 0.00 Didn't type the following atom: ATOM 6122 QR PHE 49 1.895 -2.770 -1.165 1.00 0.00 Didn't type the following atom: ATOM 6183 QB ARG 52 2.665 -4.680 4.156 1.00 0.00 Didn't type the following atom: ATOM 6184 QG ARG 52 1.346 -6.483 3.497 1.00 0.00 Didn't type the following atom: ATOM 6213 QG ARG 53 5.741 -9.553 1.412 1.00 0.00 Didn't type the following atom: ATOM 6215 QH1 ARG 53 4.648 -7.723 -1.744 1.00 0.00 Didn't type the following atom: ATOM 6216 QH2 ARG 53 3.732 -5.409 0.249 1.00 0.00 Didn't type the following atom: ATOM 6288 QB TRP 56 2.843 -10.575 5.329 1.00 0.00 Didn't type the following atom: ATOM 6312 QG LYS 57 6.541 -16.614 5.361 0.00 0.00 Didn't type the following atom: ATOM 6338 QB LYS 58 6.550 -13.120 10.846 0.00 0.00 Didn't type the following atom: ATOM 6400 QD LYS 61 4.086 -21.612 8.673 0.00 0.00 Didn't type the following atom: ATOM 6469 QG GLU 65 4.338 -19.490 5.104 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m6.pdb ############========== now at pdbs/nmr/1san-m6.pdb 1439 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 6552 QB TYR 8 -2.614 3.917 7.580 1.00 0.00 Didn't type the following atom: ATOM 6553 QR TYR 8 0.634 3.566 6.956 1.00 0.00 Didn't type the following atom: ATOM 6638 QB GLN 12 -4.483 4.864 4.964 1.00 0.00 Didn't type the following atom: ATOM 6675 QB LEU 14 -9.549 0.144 4.814 1.00 0.00 Didn't type the following atom: ATOM 6694 QB GLU 15 -7.016 1.832 1.157 1.00 0.00 Didn't type the following atom: ATOM 6695 QG GLU 15 -6.581 1.726 -1.131 1.00 0.00 Didn't type the following atom: ATOM 6715 QB LEU 16 -2.541 -1.055 3.578 1.00 0.00 Didn't type the following atom: ATOM 6716 QD1 LEU 16 -1.371 1.391 4.279 1.00 0.00 Didn't type the following atom: ATOM 6717 QD2 LEU 16 -0.349 0.136 1.629 1.00 0.00 Didn't type the following atom: ATOM 6718 QQD LEU 16 -0.860 0.763 2.954 1.00 0.00 Didn't type the following atom: ATOM 6735 QG GLU 17 -3.862 -6.050 4.907 1.00 0.00 Didn't type the following atom: ATOM 6758 QB LYS 18 -8.050 -3.040 -0.184 1.00 0.00 Didn't type the following atom: ATOM 6778 QB GLU 19 -2.599 -2.576 -2.209 1.00 0.00 Didn't type the following atom: ATOM 6779 QG GLU 19 -4.535 -1.167 -2.449 1.00 0.00 Didn't type the following atom: ATOM 6800 QB PHE 20 -2.066 -6.331 1.568 1.00 0.00 Didn't type the following atom: ATOM 6801 QR PHE 20 0.188 -8.828 1.862 1.00 0.00 Didn't type the following atom: ATOM 6840 QB PHE 22 -6.077 -6.294 -4.213 1.00 0.00 Didn't type the following atom: ATOM 6841 QR PHE 22 -5.829 -5.919 -7.510 1.00 0.00 Didn't type the following atom: ATOM 6856 QB ASN 23 -2.704 -6.426 -6.982 1.00 0.00 Didn't type the following atom: ATOM 6857 QD2 ASN 23 0.385 -5.845 -6.425 1.00 0.00 Didn't type the following atom: ATOM 6883 QG ARG 24 2.420 -10.339 -2.272 1.00 0.00 Didn't type the following atom: ATOM 6884 QD ARG 24 3.698 -12.179 -2.992 1.00 0.00 Didn't type the following atom: ATOM 6886 QH2 ARG 24 1.193 -15.594 -1.674 1.00 0.00 Didn't type the following atom: ATOM 6930 QD1 LEU 26 2.105 -1.183 -3.772 1.00 0.00 Didn't type the following atom: ATOM 6931 QD2 LEU 26 0.114 -1.956 -5.997 1.00 0.00 Didn't type the following atom: ATOM 6932 QQD LEU 26 1.110 -1.569 -4.884 1.00 0.00 Didn't type the following atom: ATOM 7030 QB ARG 30 0.034 -1.147 -9.684 1.00 0.00 Didn't type the following atom: ATOM 7032 QD ARG 30 -1.948 -0.973 -7.104 1.00 0.00 Didn't type the following atom: ATOM 7059 QB ARG 31 3.867 1.883 -7.470 1.00 0.00 Didn't type the following atom: ATOM 7061 QD ARG 31 3.758 2.344 -4.288 1.00 0.00 Didn't type the following atom: ATOM 7062 QH1 ARG 31 5.334 4.264 -2.416 1.00 0.00 Didn't type the following atom: ATOM 7101 QB GLU 33 -2.907 3.053 -8.801 1.00 0.00 Didn't type the following atom: ATOM 7122 QG1 ILE 34 -1.640 2.226 -2.093 1.00 0.00 Didn't type the following atom: ATOM 7123 QG2 ILE 34 -0.062 1.272 -4.595 1.00 0.00 Didn't type the following atom: ATOM 7124 QD1 ILE 34 -1.228 -0.026 -1.801 1.00 0.00 Didn't type the following atom: ATOM 7135 QB ALA 35 1.067 6.837 -3.390 1.00 0.00 Didn't type the following atom: ATOM 7184 QB LEU 38 -3.262 6.255 1.010 1.00 0.00 Didn't type the following atom: ATOM 7185 QD1 LEU 38 -2.134 3.679 1.713 1.00 0.00 Didn't type the following atom: ATOM 7186 QD2 LEU 38 -4.739 3.248 0.238 1.00 0.00 Didn't type the following atom: ATOM 7187 QQD LEU 38 -3.437 3.464 0.975 1.00 0.00 Didn't type the following atom: ATOM 7219 QB LEU 40 -0.060 7.496 1.632 1.00 0.00 Didn't type the following atom: ATOM 7220 QD1 LEU 40 -1.094 6.376 3.894 1.00 0.00 Didn't type the following atom: ATOM 7221 QD2 LEU 40 0.122 9.186 4.475 1.00 0.00 Didn't type the following atom: ATOM 7222 QQD LEU 40 -0.486 7.781 4.185 1.00 0.00 Didn't type the following atom: ATOM 7301 QB GLN 44 2.383 6.542 3.618 1.00 0.00 Didn't type the following atom: ATOM 7302 QG GLN 44 2.296 6.498 5.930 1.00 0.00 Didn't type the following atom: ATOM 7323 QG1 ILE 45 0.651 3.940 -0.612 1.00 0.00 Didn't type the following atom: ATOM 7324 QG2 ILE 45 2.199 1.816 -1.450 1.00 0.00 Didn't type the following atom: ATOM 7325 QD1 ILE 45 1.302 5.912 0.359 1.00 0.00 Didn't type the following atom: ATOM 7348 QB LYS 46 7.613 3.512 -0.012 1.00 0.00 Didn't type the following atom: ATOM 7399 QB TRP 48 2.326 0.784 4.245 1.00 0.00 Didn't type the following atom: ATOM 7421 QR PHE 49 2.094 -3.112 -1.043 1.00 0.00 Didn't type the following atom: ATOM 7482 QB ARG 52 2.597 -4.734 4.987 1.00 0.00 Didn't type the following atom: ATOM 7483 QG ARG 52 1.441 -6.620 4.385 1.00 0.00 Didn't type the following atom: ATOM 7512 QG ARG 53 5.530 -9.019 0.867 1.00 0.00 Didn't type the following atom: ATOM 7514 QH1 ARG 53 1.925 -5.927 -0.699 1.00 0.00 Didn't type the following atom: ATOM 7515 QH2 ARG 53 0.655 -8.906 -0.722 1.00 0.00 Didn't type the following atom: ATOM 7533 QB MET 54 8.655 -6.884 7.327 1.00 0.00 Didn't type the following atom: ATOM 7559 QG LYS 55 3.631 -8.339 8.511 1.00 0.00 Didn't type the following atom: ATOM 7587 QB TRP 56 3.814 -10.823 4.431 1.00 0.00 Didn't type the following atom: ATOM 7638 QG LYS 58 9.940 -11.637 9.252 0.00 0.00 Didn't type the following atom: ATOM 7674 QD2 ASN 60 2.311 -15.556 3.282 0.00 0.00 Didn't type the following atom: ATOM 7697 QB LYS 61 7.744 -17.043 5.532 0.00 0.00 Didn't type the following atom: ATOM 7740 QG LYS 63 1.146 -23.130 2.759 0.00 0.00 Didn't type the following atom: ATOM 7785 QD PRO 66 -0.319 -19.328 1.848 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m7.pdb ############========== now at pdbs/nmr/1san-m7.pdb 1440 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 7812 QB MET 6 3.574 10.355 6.773 0.00 0.00 Didn't type the following atom: ATOM 7852 QR TYR 8 1.097 3.512 6.837 1.00 0.00 Didn't type the following atom: ATOM 7937 QB GLN 12 -4.354 4.531 4.975 1.00 0.00 Didn't type the following atom: ATOM 7993 QB GLU 15 -6.876 1.704 0.782 1.00 0.00 Didn't type the following atom: ATOM 8014 QB LEU 16 -2.498 -1.145 3.196 1.00 0.00 Didn't type the following atom: ATOM 8015 QD1 LEU 16 -1.408 1.371 3.908 1.00 0.00 Didn't type the following atom: ATOM 8016 QD2 LEU 16 -0.238 0.058 1.355 1.00 0.00 Didn't type the following atom: ATOM 8017 QQD LEU 16 -0.823 0.714 2.631 1.00 0.00 Didn't type the following atom: ATOM 8034 QG GLU 17 -3.896 -6.089 4.845 1.00 0.00 Didn't type the following atom: ATOM 8059 QD LYS 18 -7.616 -2.289 -2.504 1.00 0.00 Didn't type the following atom: ATOM 8061 QZ LYS 18 -6.547 -4.457 -4.616 1.00 0.00 Didn't type the following atom: ATOM 8077 QB GLU 19 -3.054 -2.664 -2.210 1.00 0.00 Didn't type the following atom: ATOM 8078 QG GLU 19 -1.698 -3.122 -4.032 1.00 0.00 Didn't type the following atom: ATOM 8099 QB PHE 20 -1.222 -6.284 1.186 1.00 0.00 Didn't type the following atom: ATOM 8100 QR PHE 20 1.158 -8.500 1.763 1.00 0.00 Didn't type the following atom: ATOM 8139 QB PHE 22 -5.882 -7.222 -4.065 1.00 0.00 Didn't type the following atom: ATOM 8140 QR PHE 22 -6.189 -6.821 -7.335 1.00 0.00 Didn't type the following atom: ATOM 8156 QD2 ASN 23 0.637 -5.880 -6.502 1.00 0.00 Didn't type the following atom: ATOM 8181 QB ARG 24 2.949 -9.690 -4.110 1.00 0.00 Didn't type the following atom: ATOM 8229 QD1 LEU 26 2.633 -1.206 -3.703 1.00 0.00 Didn't type the following atom: ATOM 8230 QD2 LEU 26 0.502 -2.715 -5.318 1.00 0.00 Didn't type the following atom: ATOM 8231 QQD LEU 26 1.568 -1.961 -4.511 1.00 0.00 Didn't type the following atom: ATOM 8274 QH1 ARG 28 5.151 4.749 -8.291 1.00 0.00 Didn't type the following atom: ATOM 8303 QH1 ARG 29 -1.261 7.480 -10.863 1.00 0.00 Didn't type the following atom: ATOM 8333 QH2 ARG 30 -5.293 -0.801 -4.696 1.00 0.00 Didn't type the following atom: ATOM 8358 QB ARG 31 3.706 2.220 -7.653 1.00 0.00 Didn't type the following atom: ATOM 8360 QD ARG 31 3.771 2.113 -4.284 1.00 0.00 Didn't type the following atom: ATOM 8361 QH1 ARG 31 5.659 2.974 -2.134 1.00 0.00 Didn't type the following atom: ATOM 8421 QG1 ILE 34 -1.678 2.500 -2.085 1.00 0.00 Didn't type the following atom: ATOM 8422 QG2 ILE 34 -0.543 1.540 -4.843 1.00 0.00 Didn't type the following atom: ATOM 8423 QD1 ILE 34 -1.802 0.228 -1.738 1.00 0.00 Didn't type the following atom: ATOM 8434 QB ALA 35 0.920 7.015 -3.338 1.00 0.00 Didn't type the following atom: ATOM 8483 QB LEU 38 -3.186 6.254 1.234 1.00 0.00 Didn't type the following atom: ATOM 8484 QD1 LEU 38 -2.052 3.661 1.720 1.00 0.00 Didn't type the following atom: ATOM 8485 QD2 LEU 38 -4.613 3.302 0.110 1.00 0.00 Didn't type the following atom: ATOM 8486 QQD LEU 38 -3.332 3.481 0.915 1.00 0.00 Didn't type the following atom: ATOM 8518 QB LEU 40 0.196 7.505 1.749 1.00 0.00 Didn't type the following atom: ATOM 8519 QD1 LEU 40 -0.459 6.394 4.225 1.00 0.00 Didn't type the following atom: ATOM 8520 QD2 LEU 40 0.405 9.364 4.548 1.00 0.00 Didn't type the following atom: ATOM 8521 QQD LEU 40 -0.027 7.879 4.387 1.00 0.00 Didn't type the following atom: ATOM 8536 QG2 THR 41 4.921 10.316 2.377 1.00 0.00 Didn't type the following atom: ATOM 8553 QG GLU 42 5.394 5.649 -3.637 1.00 0.00 Didn't type the following atom: ATOM 8600 QB GLN 44 2.953 6.574 2.989 1.00 0.00 Didn't type the following atom: ATOM 8601 QG GLN 44 3.052 6.735 5.300 1.00 0.00 Didn't type the following atom: ATOM 8622 QG1 ILE 45 0.663 3.734 -0.894 1.00 0.00 Didn't type the following atom: ATOM 8623 QG2 ILE 45 2.107 1.587 -1.783 1.00 0.00 Didn't type the following atom: ATOM 8624 QD1 ILE 45 1.196 5.515 0.429 1.00 0.00 Didn't type the following atom: ATOM 8698 QB TRP 48 2.395 0.670 3.917 1.00 0.00 Didn't type the following atom: ATOM 8720 QR PHE 49 1.815 -3.546 -0.914 1.00 0.00 Didn't type the following atom: ATOM 8738 QB GLN 50 8.723 -1.785 3.359 1.00 0.00 Didn't type the following atom: ATOM 8781 QB ARG 52 2.590 -4.630 4.882 1.00 0.00 Didn't type the following atom: ATOM 8782 QG ARG 52 1.405 -6.536 4.323 1.00 0.00 Didn't type the following atom: ATOM 8810 QB ARG 53 6.555 -7.553 3.005 1.00 0.00 Didn't type the following atom: ATOM 8811 QG ARG 53 5.869 -9.810 2.248 1.00 0.00 Didn't type the following atom: ATOM 8886 QB TRP 56 2.806 -10.288 5.782 1.00 0.00 Didn't type the following atom: ATOM 8913 QZ LYS 57 7.388 -17.888 6.844 0.00 0.00 Didn't type the following atom: ATOM 8936 QB LYS 58 7.447 -11.913 10.920 0.00 0.00 Didn't type the following atom: ATOM 8957 QG GLU 59 3.246 -11.761 12.911 0.00 0.00 Didn't type the following atom: ATOM 8996 QB LYS 61 4.943 -20.060 12.133 0.00 0.00 Didn't type the following atom: ATOM 8997 QG LYS 61 3.854 -17.887 12.522 0.00 0.00 Didn't type the following atom: ATOM 9084 QD PRO 66 7.179 -23.198 9.141 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m8.pdb ############========== now at pdbs/nmr/1san-m8.pdb 1441 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 9150 QB TYR 8 -2.359 3.354 7.265 1.00 0.00 Didn't type the following atom: ATOM 9151 QR TYR 8 0.946 3.105 6.833 1.00 0.00 Didn't type the following atom: ATOM 9236 QB GLN 12 -4.375 4.577 5.031 1.00 0.00 Didn't type the following atom: ATOM 9273 QB LEU 14 -9.524 0.026 4.267 1.00 0.00 Didn't type the following atom: ATOM 9292 QB GLU 15 -6.870 1.624 0.599 1.00 0.00 Didn't type the following atom: ATOM 9293 QG GLU 15 -5.980 1.530 -1.555 1.00 0.00 Didn't type the following atom: ATOM 9313 QB LEU 16 -2.461 -1.233 3.220 1.00 0.00 Didn't type the following atom: ATOM 9314 QD1 LEU 16 -1.404 1.268 3.846 1.00 0.00 Didn't type the following atom: ATOM 9315 QD2 LEU 16 -0.406 0.061 1.150 1.00 0.00 Didn't type the following atom: ATOM 9316 QQD LEU 16 -0.905 0.664 2.498 1.00 0.00 Didn't type the following atom: ATOM 9333 QG GLU 17 -3.862 -6.022 4.921 1.00 0.00 Didn't type the following atom: ATOM 9356 QB LYS 18 -7.893 -3.492 -0.615 1.00 0.00 Didn't type the following atom: ATOM 9376 QB GLU 19 -2.453 -3.212 -1.259 1.00 0.00 Didn't type the following atom: ATOM 9377 QG GLU 19 -1.351 -2.888 -3.228 1.00 0.00 Didn't type the following atom: ATOM 9398 QB PHE 20 -1.882 -6.690 1.910 1.00 0.00 Didn't type the following atom: ATOM 9399 QR PHE 20 0.708 -8.784 2.226 1.00 0.00 Didn't type the following atom: ATOM 9438 QB PHE 22 -5.798 -7.560 -4.341 1.00 0.00 Didn't type the following atom: ATOM 9439 QR PHE 22 -5.613 -7.953 -7.628 1.00 0.00 Didn't type the following atom: ATOM 9455 QD2 ASN 23 0.444 -5.883 -4.245 1.00 0.00 Didn't type the following atom: ATOM 9481 QG ARG 24 1.211 -9.856 -0.748 1.00 0.00 Didn't type the following atom: ATOM 9528 QD1 LEU 26 1.316 -0.959 -4.460 1.00 0.00 Didn't type the following atom: ATOM 9529 QD2 LEU 26 -0.153 -2.896 -6.423 1.00 0.00 Didn't type the following atom: ATOM 9530 QQD LEU 26 0.582 -1.927 -5.441 1.00 0.00 Didn't type the following atom: ATOM 9629 QG ARG 30 -1.597 -0.792 -7.676 1.00 0.00 Didn't type the following atom: ATOM 9632 QH2 ARG 30 -5.513 -0.358 -4.453 1.00 0.00 Didn't type the following atom: ATOM 9658 QG ARG 31 3.069 2.933 -4.500 1.00 0.00 Didn't type the following atom: ATOM 9660 QH1 ARG 31 5.755 4.141 -2.897 1.00 0.00 Didn't type the following atom: ATOM 9720 QG1 ILE 34 -2.343 2.914 -2.111 1.00 0.00 Didn't type the following atom: ATOM 9721 QG2 ILE 34 -0.813 1.820 -4.570 1.00 0.00 Didn't type the following atom: ATOM 9722 QD1 ILE 34 -2.622 0.652 -1.745 1.00 0.00 Didn't type the following atom: ATOM 9733 QB ALA 35 0.879 7.371 -3.505 1.00 0.00 Didn't type the following atom: ATOM 9782 QB LEU 38 -3.198 6.614 0.868 1.00 0.00 Didn't type the following atom: ATOM 9783 QD1 LEU 38 -2.399 3.908 1.588 1.00 0.00 Didn't type the following atom: ATOM 9784 QD2 LEU 38 -5.022 3.779 -0.056 1.00 0.00 Didn't type the following atom: ATOM 9785 QQD LEU 38 -3.711 3.843 0.766 1.00 0.00 Didn't type the following atom: ATOM 9817 QB LEU 40 0.244 7.484 1.676 1.00 0.00 Didn't type the following atom: ATOM 9818 QD1 LEU 40 -0.652 6.173 3.992 1.00 0.00 Didn't type the following atom: ATOM 9819 QD2 LEU 40 0.617 8.928 4.646 1.00 0.00 Didn't type the following atom: ATOM 9820 QQD LEU 40 -0.017 7.551 4.319 1.00 0.00 Didn't type the following atom: ATOM 9835 QG2 THR 41 5.017 9.997 2.666 1.00 0.00 Didn't type the following atom: ATOM 9852 QG GLU 42 4.789 6.572 -4.707 1.00 0.00 Didn't type the following atom: ATOM 9899 QB GLN 44 3.180 6.624 3.196 1.00 0.00 Didn't type the following atom: ATOM 9900 QG GLN 44 2.953 5.765 5.386 1.00 0.00 Didn't type the following atom: ATOM 9921 QG1 ILE 45 0.627 3.716 0.690 1.00 0.00 Didn't type the following atom: ATOM 9922 QG2 ILE 45 1.666 1.702 -1.567 1.00 0.00 Didn't type the following atom: ATOM 9923 QD1 ILE 45 0.353 5.190 -1.024 1.00 0.00 Didn't type the following atom: ATOM 9971 QG2 ILE 47 7.079 2.128 6.338 1.00 0.00 Didn't type the following atom: ATOM 9997 QB TRP 48 2.500 0.517 3.781 1.00 0.00 Didn't type the following atom: ATOM 10019 QR PHE 49 2.447 -3.243 -1.272 1.00 0.00 Didn't type the following atom: ATOM 10080 QB ARG 52 2.669 -4.876 4.732 1.00 0.00 Didn't type the following atom: ATOM 10081 QG ARG 52 1.408 -6.737 4.263 1.00 0.00 Didn't type the following atom: ATOM 10109 QB ARG 53 6.210 -7.640 2.442 1.00 0.00 Didn't type the following atom: ATOM 10110 QG ARG 53 5.488 -9.889 1.722 1.00 0.00 Didn't type the following atom: ATOM 10111 QD ARG 53 5.136 -8.604 -0.207 1.00 0.00 Didn't type the following atom: ATOM 10131 QB MET 54 8.608 -7.054 7.568 1.00 0.00 Didn't type the following atom: ATOM 10185 QB TRP 56 3.383 -10.629 5.531 1.00 0.00 Didn't type the following atom: ATOM 10208 QB LYS 57 7.639 -12.741 5.802 0.00 0.00 Didn't type the following atom: ATOM 10237 QD LYS 58 8.957 -12.584 10.046 0.00 0.00 Didn't type the following atom: ATOM 10296 QG LYS 61 7.967 -17.011 7.381 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1san-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1san-m9.pdb ############========== now at pdbs/nmr/1san-m9.pdb 1442 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 Didn't type the following atom: ATOM 10411 QG MET 6 1.203 10.122 6.047 0.00 0.00 Didn't type the following atom: ATOM 10449 QB TYR 8 -1.950 3.485 8.073 1.00 0.00 Didn't type the following atom: ATOM 10450 QR TYR 8 1.304 3.484 7.297 1.00 0.00 Didn't type the following atom: ATOM 10535 QB GLN 12 -4.263 4.561 5.124 1.00 0.00 Didn't type the following atom: ATOM 10591 QB GLU 15 -7.320 1.449 1.401 1.00 0.00 Didn't type the following atom: ATOM 10592 QG GLU 15 -6.941 1.366 -0.916 1.00 0.00 Didn't type the following atom: ATOM 10612 QB LEU 16 -2.325 -1.143 3.408 1.00 0.00 Didn't type the following atom: ATOM 10613 QD1 LEU 16 -1.331 1.449 4.032 1.00 0.00 Didn't type the following atom: ATOM 10614 QD2 LEU 16 -0.523 0.335 1.298 1.00 0.00 Didn't type the following atom: ATOM 10615 QQD LEU 16 -0.927 0.892 2.665 1.00 0.00 Didn't type the following atom: ATOM 10631 QB GLU 17 -5.983 -4.647 4.358 1.00 0.00 Didn't type the following atom: ATOM 10655 QB LYS 18 -8.160 -3.497 -0.030 1.00 0.00 Didn't type the following atom: ATOM 10675 QB GLU 19 -3.608 -2.170 -2.397 1.00 0.00 Didn't type the following atom: ATOM 10676 QG GLU 19 -1.739 -2.546 -3.669 1.00 0.00 Didn't type the following atom: ATOM 10697 QB PHE 20 -1.305 -5.510 0.874 1.00 0.00 Didn't type the following atom: ATOM 10698 QR PHE 20 1.199 -7.419 1.707 1.00 0.00 Didn't type the following atom: ATOM 10738 QR PHE 22 -6.645 -7.409 -7.389 1.00 0.00 Didn't type the following atom: ATOM 10754 QD2 ASN 23 0.115 -5.439 -6.530 1.00 0.00 Didn't type the following atom: ATOM 10780 QG ARG 24 3.088 -9.130 -1.797 1.00 0.00 Didn't type the following atom: ATOM 10827 QD1 LEU 26 2.741 -0.480 -3.626 1.00 0.00 Didn't type the following atom: ATOM 10828 QD2 LEU 26 0.497 -1.667 -5.337 1.00 0.00 Didn't type the following atom: ATOM 10829 QQD LEU 26 1.619 -1.073 -4.482 1.00 0.00 Didn't type the following atom: ATOM 10927 QB ARG 30 0.207 -0.897 -9.984 1.00 0.00 Didn't type the following atom: ATOM 10928 QG ARG 30 -0.694 -1.339 -7.921 1.00 0.00 Didn't type the following atom: ATOM 10930 QH1 ARG 30 -3.078 1.548 -6.956 1.00 0.00 Didn't type the following atom: ATOM 10958 QD ARG 31 3.659 2.824 -4.345 1.00 0.00 Didn't type the following atom: ATOM 10959 QH1 ARG 31 5.398 3.435 -2.003 1.00 0.00 Didn't type the following atom: ATOM 11019 QG1 ILE 34 -1.638 2.640 -2.236 1.00 0.00 Didn't type the following atom: ATOM 11020 QG2 ILE 34 -0.057 1.738 -4.619 1.00 0.00 Didn't type the following atom: ATOM 11021 QD1 ILE 34 -2.058 0.400 -1.863 1.00 0.00 Didn't type the following atom: ATOM 11032 QB ALA 35 0.605 7.534 -3.911 1.00 0.00 Didn't type the following atom: ATOM 11081 QB LEU 38 -3.626 6.074 0.669 1.00 0.00 Didn't type the following atom: ATOM 11082 QD1 LEU 38 -2.613 3.406 0.970 1.00 0.00 Didn't type the following atom: ATOM 11083 QD2 LEU 38 -5.589 3.345 0.163 1.00 0.00 Didn't type the following atom: ATOM 11084 QQD LEU 38 -4.101 3.376 0.566 1.00 0.00 Didn't type the following atom: ATOM 11116 QB LEU 40 -0.142 7.000 1.075 1.00 0.00 Didn't type the following atom: ATOM 11117 QD1 LEU 40 -0.948 5.432 3.285 1.00 0.00 Didn't type the following atom: ATOM 11118 QD2 LEU 40 0.487 8.050 4.120 1.00 0.00 Didn't type the following atom: ATOM 11119 QQD LEU 40 -0.230 6.741 3.703 1.00 0.00 Didn't type the following atom: ATOM 11134 QG2 THR 41 3.746 10.497 3.309 1.00 0.00 Didn't type the following atom: ATOM 11177 QG ARG 43 8.686 6.549 3.392 1.00 0.00 Didn't type the following atom: ATOM 11198 QB GLN 44 2.980 6.411 3.369 1.00 0.00 Didn't type the following atom: ATOM 11199 QG GLN 44 3.038 6.438 5.716 1.00 0.00 Didn't type the following atom: ATOM 11220 QG1 ILE 45 1.251 4.522 0.343 1.00 0.00 Didn't type the following atom: ATOM 11221 QG2 ILE 45 1.881 1.847 -1.453 1.00 0.00 Didn't type the following atom: ATOM 11222 QD1 ILE 45 1.095 5.327 -1.788 1.00 0.00 Didn't type the following atom: ATOM 11271 QD1 ILE 47 9.949 3.127 2.945 1.00 0.00 Didn't type the following atom: ATOM 11296 QB TRP 48 2.666 0.903 4.146 1.00 0.00 Didn't type the following atom: ATOM 11318 QR PHE 49 2.158 -2.966 -0.848 1.00 0.00 Didn't type the following atom: ATOM 11336 QB GLN 50 9.134 -2.237 3.611 1.00 0.00 Didn't type the following atom: ATOM 11379 QB ARG 52 2.350 -4.925 4.966 1.00 0.00 Didn't type the following atom: ATOM 11383 QH2 ARG 52 -2.309 -7.610 3.103 1.00 0.00 Didn't type the following atom: ATOM 11409 QG ARG 53 5.425 -8.013 1.317 1.00 0.00 Didn't type the following atom: ATOM 11411 QH1 ARG 53 4.121 -6.392 -0.928 1.00 0.00 Didn't type the following atom: ATOM 11456 QG LYS 55 2.831 -9.380 11.159 1.00 0.00 Didn't type the following atom: ATOM 11484 QB TRP 56 2.943 -10.382 4.995 1.00 0.00 Didn't type the following atom: ATOM 11534 QB LYS 58 6.834 -12.286 10.373 0.00 0.00 Didn't type the following atom: ATOM 11571 QD2 ASN 60 2.475 -14.692 4.731 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1sap.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sap.pdb ############========== now at pdbs/nmr/1sap.pdb 1443 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srl.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srl.pdb ############========== now at pdbs/nmr/1srl.pdb 1444 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m1.pdb ############========== now at pdbs/nmr/1srm-m1.pdb 1445 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m10.pdb ############========== now at pdbs/nmr/1srm-m10.pdb 1446 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m11.pdb ############========== now at pdbs/nmr/1srm-m11.pdb 1447 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m12.pdb ############========== now at pdbs/nmr/1srm-m12.pdb 1448 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m13.pdb ############========== now at pdbs/nmr/1srm-m13.pdb 1449 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m14.pdb ############========== now at pdbs/nmr/1srm-m14.pdb 1450 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m15.pdb ############========== now at pdbs/nmr/1srm-m15.pdb 1451 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m16.pdb ############========== now at pdbs/nmr/1srm-m16.pdb 1452 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m17.pdb ############========== now at pdbs/nmr/1srm-m17.pdb 1453 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m18.pdb ############========== now at pdbs/nmr/1srm-m18.pdb 1454 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m19.pdb ############========== now at pdbs/nmr/1srm-m19.pdb 1455 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m2.pdb ############========== now at pdbs/nmr/1srm-m2.pdb 1456 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m20.pdb ############========== now at pdbs/nmr/1srm-m20.pdb 1457 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m3.pdb ############========== now at pdbs/nmr/1srm-m3.pdb 1458 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m4.pdb ############========== now at pdbs/nmr/1srm-m4.pdb 1459 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m5.pdb ############========== now at pdbs/nmr/1srm-m5.pdb 1460 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m6.pdb ############========== now at pdbs/nmr/1srm-m6.pdb 1461 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m7.pdb ############========== now at pdbs/nmr/1srm-m7.pdb 1462 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m8.pdb ############========== now at pdbs/nmr/1srm-m8.pdb 1463 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1srm-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1srm-m9.pdb ############========== now at pdbs/nmr/1srm-m9.pdb 1464 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m1.pdb ############========== now at pdbs/nmr/1stu-m1.pdb 1465 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m10.pdb ############========== now at pdbs/nmr/1stu-m10.pdb 1466 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m11.pdb ############========== now at pdbs/nmr/1stu-m11.pdb 1467 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m12.pdb ############========== now at pdbs/nmr/1stu-m12.pdb 1468 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m13.pdb ############========== now at pdbs/nmr/1stu-m13.pdb 1469 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m14.pdb ############========== now at pdbs/nmr/1stu-m14.pdb 1470 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m15.pdb ############========== now at pdbs/nmr/1stu-m15.pdb 1471 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m16.pdb ############========== now at pdbs/nmr/1stu-m16.pdb 1472 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m17.pdb ############========== now at pdbs/nmr/1stu-m17.pdb 1473 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m18.pdb ############========== now at pdbs/nmr/1stu-m18.pdb 1474 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m19.pdb ############========== now at pdbs/nmr/1stu-m19.pdb 1475 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m2.pdb ############========== now at pdbs/nmr/1stu-m2.pdb 1476 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m20.pdb ############========== now at pdbs/nmr/1stu-m20.pdb 1477 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m3.pdb ############========== now at pdbs/nmr/1stu-m3.pdb 1478 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m4.pdb ############========== now at pdbs/nmr/1stu-m4.pdb 1479 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m5.pdb ############========== now at pdbs/nmr/1stu-m5.pdb 1480 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m6.pdb ############========== now at pdbs/nmr/1stu-m6.pdb 1481 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m7.pdb ############========== now at pdbs/nmr/1stu-m7.pdb 1482 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m8.pdb ############========== now at pdbs/nmr/1stu-m8.pdb 1483 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1stu-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1stu-m9.pdb ############========== now at pdbs/nmr/1stu-m9.pdb 1484 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m1.pdb ############========== now at pdbs/nmr/1sxl-m1.pdb 1485 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m10.pdb ############========== now at pdbs/nmr/1sxl-m10.pdb 1486 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m11.pdb ############========== now at pdbs/nmr/1sxl-m11.pdb 1487 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m12.pdb ############========== now at pdbs/nmr/1sxl-m12.pdb 1488 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 18310 OXT LYS 97 -2.212 -0.140 -8.039 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m13.pdb ############========== now at pdbs/nmr/1sxl-m13.pdb 1489 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m14.pdb ############========== now at pdbs/nmr/1sxl-m14.pdb 1490 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m15.pdb ############========== now at pdbs/nmr/1sxl-m15.pdb 1491 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m16.pdb ############========== now at pdbs/nmr/1sxl-m16.pdb 1492 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m17.pdb ############========== now at pdbs/nmr/1sxl-m17.pdb 1493 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 25945 OXT LYS 97 -6.915 2.423 -7.689 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m2.pdb ############========== now at pdbs/nmr/1sxl-m2.pdb 1494 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m3.pdb ############========== now at pdbs/nmr/1sxl-m3.pdb 1495 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m4.pdb ############========== now at pdbs/nmr/1sxl-m4.pdb 1496 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m5.pdb ############========== now at pdbs/nmr/1sxl-m5.pdb 1497 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 7621 OXT LYS 97 -4.804 0.506 -10.124 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m6.pdb ############========== now at pdbs/nmr/1sxl-m6.pdb 1498 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m7.pdb ############========== now at pdbs/nmr/1sxl-m7.pdb 1499 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 46 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m8.pdb ############========== now at pdbs/nmr/1sxl-m8.pdb 1500 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1sxl-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1sxl-m9.pdb ############========== now at pdbs/nmr/1sxl-m9.pdb 1501 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tam.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tam.pdb ############========== now at pdbs/nmr/1tam.pdb 1502 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m1.pdb ############========== now at pdbs/nmr/1tiv-m1.pdb 1503 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 1349 OXT GLU 86 -5.324 4.121 -7.600 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m10.pdb ############========== now at pdbs/nmr/1tiv-m10.pdb 1504 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m2.pdb ############========== now at pdbs/nmr/1tiv-m2.pdb 1505 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 2705 OXT GLU 86 -10.467 3.421 -5.436 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m3.pdb ############========== now at pdbs/nmr/1tiv-m3.pdb 1506 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m4.pdb ############========== now at pdbs/nmr/1tiv-m4.pdb 1507 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 5417 OXT GLU 86 -10.939 2.849 7.568 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m5.pdb ############========== now at pdbs/nmr/1tiv-m5.pdb 1508 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 6773 OXT GLU 86 -1.829 8.339 4.213 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m6.pdb ############========== now at pdbs/nmr/1tiv-m6.pdb 1509 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m7.pdb ############========== now at pdbs/nmr/1tiv-m7.pdb 1510 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m8.pdb ############========== now at pdbs/nmr/1tiv-m8.pdb 1511 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tiv-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tiv-m9.pdb ############========== now at pdbs/nmr/1tiv-m9.pdb 1512 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m1.pdb ############========== now at pdbs/nmr/1tvs-m1.pdb 1513 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 1184 OXT LEU 75 66.225 -3.741 -7.138 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m2.pdb ############========== now at pdbs/nmr/1tvs-m2.pdb 1514 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m3.pdb ############========== now at pdbs/nmr/1tvs-m3.pdb 1515 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m4.pdb ############========== now at pdbs/nmr/1tvs-m4.pdb 1516 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m5.pdb ############========== now at pdbs/nmr/1tvs-m5.pdb 1517 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m6.pdb ############========== now at pdbs/nmr/1tvs-m6.pdb 1518 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m7.pdb ############========== now at pdbs/nmr/1tvs-m7.pdb 1519 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 8360 OXT LEU 75 79.858 7.375 -21.203 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tvs-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvs-m8.pdb ############========== now at pdbs/nmr/1tvs-m8.pdb 1520 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvt-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvt-m1.pdb ############========== now at pdbs/nmr/1tvt-m1.pdb 1521 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvt-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvt-m2.pdb ############========== now at pdbs/nmr/1tvt-m2.pdb 1522 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 2380 OXT LEU 75 57.053 -2.097 -2.629 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tvt-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvt-m3.pdb ############========== now at pdbs/nmr/1tvt-m3.pdb 1523 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 3576 OXT LEU 75 63.476 -0.395 -3.961 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/1tvt-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvt-m4.pdb ############========== now at pdbs/nmr/1tvt-m4.pdb 1524 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvt-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvt-m5.pdb ############========== now at pdbs/nmr/1tvt-m5.pdb 1525 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1tvt-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1tvt-m6.pdb ############========== now at pdbs/nmr/1tvt-m6.pdb 1526 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m1.pdb ############========== now at pdbs/nmr/1ums-m1.pdb 1527 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m10.pdb ############========== now at pdbs/nmr/1ums-m10.pdb 1528 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m11.pdb ############========== now at pdbs/nmr/1ums-m11.pdb 1529 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m12.pdb ############========== now at pdbs/nmr/1ums-m12.pdb 1530 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m13.pdb ############========== now at pdbs/nmr/1ums-m13.pdb 1531 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m14.pdb ############========== now at pdbs/nmr/1ums-m14.pdb 1532 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m15.pdb ############========== now at pdbs/nmr/1ums-m15.pdb 1533 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m16.pdb ############========== now at pdbs/nmr/1ums-m16.pdb 1534 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m17.pdb ############========== now at pdbs/nmr/1ums-m17.pdb 1535 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m18.pdb ############========== now at pdbs/nmr/1ums-m18.pdb 1536 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m19.pdb ############========== now at pdbs/nmr/1ums-m19.pdb 1537 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m2.pdb ############========== now at pdbs/nmr/1ums-m2.pdb 1538 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m20.pdb ############========== now at pdbs/nmr/1ums-m20.pdb 1539 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m3.pdb ############========== now at pdbs/nmr/1ums-m3.pdb 1540 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m4.pdb ############========== now at pdbs/nmr/1ums-m4.pdb 1541 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m5.pdb ############========== now at pdbs/nmr/1ums-m5.pdb 1542 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m6.pdb ############========== now at pdbs/nmr/1ums-m6.pdb 1543 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m7.pdb ############========== now at pdbs/nmr/1ums-m7.pdb 1544 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m8.pdb ############========== now at pdbs/nmr/1ums-m8.pdb 1545 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1ums-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1ums-m9.pdb ############========== now at pdbs/nmr/1ums-m9.pdb 1546 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1umt.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1umt.pdb ############========== now at pdbs/nmr/1umt.pdb 1547 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1utr.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1utr.pdb ############========== now at pdbs/nmr/1utr.pdb 1548 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1vnd.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1vnd.pdb ############========== now at pdbs/nmr/1vnd.pdb 1549 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1zer-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1zer-m1.pdb ############========== now at pdbs/nmr/1zer-m1.pdb 1550 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1zer-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1zer-m2.pdb ############========== now at pdbs/nmr/1zer-m2.pdb 1551 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1zer-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1zer-m3.pdb ############========== now at pdbs/nmr/1zer-m3.pdb 1552 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1zer-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1zer-m4.pdb ############========== now at pdbs/nmr/1zer-m4.pdb 1553 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/1zer-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/1zer-m5.pdb ############========== now at pdbs/nmr/1zer-m5.pdb 1554 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m1.pdb ############========== now at pdbs/nmr/2abd-m1.pdb 1555 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m10.pdb ############========== now at pdbs/nmr/2abd-m10.pdb 1556 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m11.pdb ############========== now at pdbs/nmr/2abd-m11.pdb 1557 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m12.pdb ############========== now at pdbs/nmr/2abd-m12.pdb 1558 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m13.pdb ############========== now at pdbs/nmr/2abd-m13.pdb 1559 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m14.pdb ############========== now at pdbs/nmr/2abd-m14.pdb 1560 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m15.pdb ############========== now at pdbs/nmr/2abd-m15.pdb 1561 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m16.pdb ############========== now at pdbs/nmr/2abd-m16.pdb 1562 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m17.pdb ############========== now at pdbs/nmr/2abd-m17.pdb 1563 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m18.pdb ############========== now at pdbs/nmr/2abd-m18.pdb 1564 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m19.pdb ############========== now at pdbs/nmr/2abd-m19.pdb 1565 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m2.pdb ############========== now at pdbs/nmr/2abd-m2.pdb 1566 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m20.pdb ############========== now at pdbs/nmr/2abd-m20.pdb 1567 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m21.pdb ############========== now at pdbs/nmr/2abd-m21.pdb 1568 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m22.pdb ############========== now at pdbs/nmr/2abd-m22.pdb 1569 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m23.pdb ############========== now at pdbs/nmr/2abd-m23.pdb 1570 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m24.pdb ############========== now at pdbs/nmr/2abd-m24.pdb 1571 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m25.pdb ############========== now at pdbs/nmr/2abd-m25.pdb 1572 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m26.pdb ############========== now at pdbs/nmr/2abd-m26.pdb 1573 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m27.pdb ############========== now at pdbs/nmr/2abd-m27.pdb 1574 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m28.pdb ############========== now at pdbs/nmr/2abd-m28.pdb 1575 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m29.pdb ############========== now at pdbs/nmr/2abd-m29.pdb 1576 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m3.pdb ############========== now at pdbs/nmr/2abd-m3.pdb 1577 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m4.pdb ############========== now at pdbs/nmr/2abd-m4.pdb 1578 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m5.pdb ############========== now at pdbs/nmr/2abd-m5.pdb 1579 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m6.pdb ############========== now at pdbs/nmr/2abd-m6.pdb 1580 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m7.pdb ############========== now at pdbs/nmr/2abd-m7.pdb 1581 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m8.pdb ############========== now at pdbs/nmr/2abd-m8.pdb 1582 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2abd-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2abd-m9.pdb ############========== now at pdbs/nmr/2abd-m9.pdb 1583 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2bus.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2bus.pdb ############========== now at pdbs/nmr/2bus.pdb 1584 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 39 to CSS because of disulfide -------- ------- changing CYS 57 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gb1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gb1.pdb ############========== now at pdbs/nmr/2gb1.pdb 1585 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m1.pdb ############========== now at pdbs/nmr/2gva-m1.pdb 1586 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m10.pdb ############========== now at pdbs/nmr/2gva-m10.pdb 1587 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m11.pdb ############========== now at pdbs/nmr/2gva-m11.pdb 1588 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m12.pdb ############========== now at pdbs/nmr/2gva-m12.pdb 1589 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m13.pdb ############========== now at pdbs/nmr/2gva-m13.pdb 1590 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m14.pdb ############========== now at pdbs/nmr/2gva-m14.pdb 1591 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m15.pdb ############========== now at pdbs/nmr/2gva-m15.pdb 1592 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m16.pdb ############========== now at pdbs/nmr/2gva-m16.pdb 1593 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m17.pdb ############========== now at pdbs/nmr/2gva-m17.pdb 1594 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m18.pdb ############========== now at pdbs/nmr/2gva-m18.pdb 1595 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m19.pdb ############========== now at pdbs/nmr/2gva-m19.pdb 1596 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m2.pdb ############========== now at pdbs/nmr/2gva-m2.pdb 1597 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m20.pdb ############========== now at pdbs/nmr/2gva-m20.pdb 1598 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m21.pdb ############========== now at pdbs/nmr/2gva-m21.pdb 1599 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m22.pdb ############========== now at pdbs/nmr/2gva-m22.pdb 1600 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m23.pdb ############========== now at pdbs/nmr/2gva-m23.pdb 1601 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m24.pdb ############========== now at pdbs/nmr/2gva-m24.pdb 1602 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m25.pdb ############========== now at pdbs/nmr/2gva-m25.pdb 1603 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m26.pdb ############========== now at pdbs/nmr/2gva-m26.pdb 1604 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m27.pdb ############========== now at pdbs/nmr/2gva-m27.pdb 1605 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m28.pdb ############========== now at pdbs/nmr/2gva-m28.pdb 1606 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m29.pdb ############========== now at pdbs/nmr/2gva-m29.pdb 1607 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m3.pdb ############========== now at pdbs/nmr/2gva-m3.pdb 1608 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m30.pdb ############========== now at pdbs/nmr/2gva-m30.pdb 1609 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m4.pdb ############========== now at pdbs/nmr/2gva-m4.pdb 1610 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m5.pdb ############========== now at pdbs/nmr/2gva-m5.pdb 1611 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m6.pdb ############========== now at pdbs/nmr/2gva-m6.pdb 1612 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m7.pdb ############========== now at pdbs/nmr/2gva-m7.pdb 1613 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m8.pdb ############========== now at pdbs/nmr/2gva-m8.pdb 1614 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gva-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gva-m9.pdb ############========== now at pdbs/nmr/2gva-m9.pdb 1615 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2gvb.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2gvb.pdb ############========== now at pdbs/nmr/2gvb.pdb 1616 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m1.pdb ############========== now at pdbs/nmr/2hmx-m1.pdb 1617 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m10.pdb ############========== now at pdbs/nmr/2hmx-m10.pdb 1618 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m11.pdb ############========== now at pdbs/nmr/2hmx-m11.pdb 1619 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m12.pdb ############========== now at pdbs/nmr/2hmx-m12.pdb 1620 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m13.pdb ############========== now at pdbs/nmr/2hmx-m13.pdb 1621 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m14.pdb ############========== now at pdbs/nmr/2hmx-m14.pdb 1622 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m15.pdb ############========== now at pdbs/nmr/2hmx-m15.pdb 1623 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m16.pdb ############========== now at pdbs/nmr/2hmx-m16.pdb 1624 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m17.pdb ############========== now at pdbs/nmr/2hmx-m17.pdb 1625 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m18.pdb ############========== now at pdbs/nmr/2hmx-m18.pdb 1626 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m19.pdb ############========== now at pdbs/nmr/2hmx-m19.pdb 1627 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m2.pdb ############========== now at pdbs/nmr/2hmx-m2.pdb 1628 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m20.pdb ############========== now at pdbs/nmr/2hmx-m20.pdb 1629 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m3.pdb ############========== now at pdbs/nmr/2hmx-m3.pdb 1630 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m4.pdb ############========== now at pdbs/nmr/2hmx-m4.pdb 1631 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m5.pdb ############========== now at pdbs/nmr/2hmx-m5.pdb 1632 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m6.pdb ############========== now at pdbs/nmr/2hmx-m6.pdb 1633 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m7.pdb ############========== now at pdbs/nmr/2hmx-m7.pdb 1634 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m8.pdb ############========== now at pdbs/nmr/2hmx-m8.pdb 1635 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hmx-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hmx-m9.pdb ############========== now at pdbs/nmr/2hmx-m9.pdb 1636 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m1.pdb ############========== now at pdbs/nmr/2hoa-m1.pdb 1637 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 199 QB TYR 8 -8.466 -3.980 0.030 1.00 0.00 Didn't type the following atom: ATOM 200 QR TYR 8 -6.179 -6.447 0.137 1.00 0.00 Didn't type the following atom: ATOM 241 QG ARG 10 -13.551 2.926 -2.187 1.00 0.00 Didn't type the following atom: ATOM 286 QG GLN 12 -6.619 -0.465 2.444 1.00 0.00 Didn't type the following atom: ATOM 322 QB LEU 14 -9.297 5.437 -1.850 1.00 0.00 Didn't type the following atom: ATOM 323 QD1 LEU 14 -11.595 4.100 -3.539 1.00 0.00 Didn't type the following atom: ATOM 325 QQD LEU 14 -11.234 5.613 -3.526 1.00 0.00 Didn't type the following atom: ATOM 341 QB GLU 15 -4.995 5.205 1.472 1.00 0.00 Didn't type the following atom: ATOM 362 QB LEU 16 -3.713 0.642 -1.448 1.00 0.00 Didn't type the following atom: ATOM 363 QD1 LEU 16 -3.810 -1.323 0.566 1.00 0.00 Didn't type the following atom: ATOM 364 QD2 LEU 16 -1.462 0.592 1.011 1.00 0.00 Didn't type the following atom: ATOM 365 QQD LEU 16 -2.636 -0.366 0.789 1.00 0.00 Didn't type the following atom: ATOM 425 QB GLU 19 -0.479 5.068 -0.923 1.00 0.00 Didn't type the following atom: ATOM 426 QG GLU 19 1.702 4.936 -0.205 1.00 0.00 Didn't type the following atom: ATOM 447 QB PHE 20 0.125 2.006 -5.293 1.00 0.00 Didn't type the following atom: ATOM 448 QR PHE 20 1.991 0.920 -7.847 1.00 0.00 Didn't type the following atom: ATOM 488 QR PHE 22 4.807 9.991 -2.592 1.00 0.00 Didn't type the following atom: ATOM 503 QB ASN 23 6.121 6.020 -3.022 1.00 0.00 Didn't type the following atom: ATOM 532 QH1 ARG 24 3.092 3.166 -9.195 1.00 0.00 Didn't type the following atom: ATOM 576 QB LEU 26 5.999 2.328 1.980 1.00 0.00 Didn't type the following atom: ATOM 577 QD1 LEU 26 3.482 3.148 1.363 1.00 0.00 Didn't type the following atom: ATOM 578 QD2 LEU 26 5.542 5.293 0.493 1.00 0.00 Didn't type the following atom: ATOM 579 QQD LEU 26 4.512 4.221 0.928 1.00 0.00 Didn't type the following atom: ATOM 677 QB ARG 30 6.731 5.143 4.064 1.00 0.00 Didn't type the following atom: ATOM 679 QD ARG 30 4.626 7.620 4.350 1.00 0.00 Didn't type the following atom: ATOM 706 QB ARG 31 5.420 0.873 6.164 1.00 0.00 Didn't type the following atom: ATOM 707 QG ARG 31 3.432 0.171 4.862 1.00 0.00 Didn't type the following atom: ATOM 708 QD ARG 31 4.183 -1.883 5.412 1.00 0.00 Didn't type the following atom: ATOM 730 QG1 ILE 32 5.447 1.508 10.607 1.00 0.00 Didn't type the following atom: ATOM 731 QG2 ILE 32 3.675 3.914 12.452 1.00 0.00 Didn't type the following atom: ATOM 732 QD1 ILE 32 5.677 1.481 12.868 1.00 0.00 Didn't type the following atom: ATOM 748 QB GLU 33 3.456 7.937 8.397 1.00 0.00 Didn't type the following atom: ATOM 769 QG1 ILE 34 -0.692 4.674 3.322 1.00 0.00 Didn't type the following atom: ATOM 770 QG2 ILE 34 -0.351 2.359 4.883 1.00 0.00 Didn't type the following atom: ATOM 771 QD1 ILE 34 1.151 6.001 3.017 1.00 0.00 Didn't type the following atom: ATOM 782 QB ALA 35 -0.130 1.054 9.685 1.00 0.00 Didn't type the following atom: ATOM 831 QB LEU 38 -4.250 3.454 6.199 1.00 0.00 Didn't type the following atom: ATOM 832 QD1 LEU 38 -6.841 4.571 4.514 1.00 0.00 Didn't type the following atom: ATOM 833 QD2 LEU 38 -4.572 2.575 3.647 1.00 0.00 Didn't type the following atom: ATOM 834 QQD LEU 38 -5.706 3.573 4.080 1.00 0.00 Didn't type the following atom: ATOM 866 QB LEU 40 -3.442 -1.023 7.271 1.00 0.00 Didn't type the following atom: ATOM 867 QD1 LEU 40 -4.853 -1.324 4.954 1.00 0.00 Didn't type the following atom: ATOM 869 QQD LEU 40 -4.912 -2.608 5.859 1.00 0.00 Didn't type the following atom: ATOM 901 QG GLU 42 4.155 -0.995 9.346 1.00 0.00 Didn't type the following atom: ATOM 948 QB GLN 44 -2.571 -5.657 5.697 1.00 0.00 Didn't type the following atom: ATOM 970 QG1 ILE 45 -1.559 -1.957 5.064 1.00 0.00 Didn't type the following atom: ATOM 971 QG2 ILE 45 0.929 -0.409 3.294 1.00 0.00 Didn't type the following atom: ATOM 972 QD1 ILE 45 -1.101 0.168 5.728 1.00 0.00 Didn't type the following atom: ATOM 998 QE LYS 46 6.672 -2.845 2.608 1.00 0.00 Didn't type the following atom: ATOM 999 QZ LYS 46 6.825 -1.621 0.747 1.00 0.00 Didn't type the following atom: ATOM 1046 QB TRP 48 -1.996 -4.294 0.141 1.00 0.00 Didn't type the following atom: ATOM 1067 QB PHE 49 3.348 -2.429 -0.799 1.00 0.00 Didn't type the following atom: ATOM 1068 QR PHE 49 2.417 0.738 -1.364 1.00 0.00 Didn't type the following atom: ATOM 1129 QB ARG 52 0.856 -2.125 -5.589 1.00 0.00 Didn't type the following atom: ATOM 1130 QG ARG 52 -1.147 -1.220 -5.996 1.00 0.00 Didn't type the following atom: ATOM 1159 QG ARG 53 5.285 -1.765 -6.264 1.00 0.00 Didn't type the following atom: ATOM 1160 QD ARG 53 5.152 -3.614 -4.904 1.00 0.00 Didn't type the following atom: ATOM 1161 QH1 ARG 53 8.259 -1.844 -4.742 1.00 0.00 Didn't type the following atom: ATOM 1180 QB MET 54 2.961 -8.257 -7.523 1.00 0.00 Didn't type the following atom: ATOM 1234 QB TRP 56 3.474 -2.482 -11.222 1.00 0.00 Didn't type the following atom: ATOM 1363 QG2 THR 62 6.170 -7.067 -18.241 0.00 0.00 Didn't type the following atom: ATOM 1387 QG LYS 63 1.859 -8.217 -19.196 0.00 0.00 Didn't type the following atom: ATOM 1388 QD LYS 63 1.694 -8.137 -21.649 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m10.pdb ############========== now at pdbs/nmr/2hoa-m10.pdb 1638 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 13169 QR TYR 8 -6.074 -6.540 0.961 1.00 0.00 Didn't type the following atom: ATOM 13255 QG GLN 12 -6.588 -0.512 1.769 1.00 0.00 Didn't type the following atom: ATOM 13310 QB GLU 15 -5.355 5.256 0.860 1.00 0.00 Didn't type the following atom: ATOM 13331 QB LEU 16 -3.393 0.782 -1.596 1.00 0.00 Didn't type the following atom: ATOM 13332 QD1 LEU 16 -3.500 -0.825 0.710 1.00 0.00 Didn't type the following atom: ATOM 13333 QD2 LEU 16 -1.031 1.002 0.685 1.00 0.00 Didn't type the following atom: ATOM 13334 QQD LEU 16 -2.265 0.088 0.697 1.00 0.00 Didn't type the following atom: ATOM 13351 QG GLU 17 -3.653 1.591 -7.196 1.00 0.00 Didn't type the following atom: ATOM 13394 QB GLU 19 -0.072 5.266 -1.073 1.00 0.00 Didn't type the following atom: ATOM 13395 QG GLU 19 2.020 6.572 -0.827 1.00 0.00 Didn't type the following atom: ATOM 13416 QB PHE 20 0.242 2.294 -5.244 1.00 0.00 Didn't type the following atom: ATOM 13417 QR PHE 20 2.229 0.349 -7.016 1.00 0.00 Didn't type the following atom: ATOM 13472 QB ASN 23 5.850 6.389 -2.449 1.00 0.00 Didn't type the following atom: ATOM 13499 QG ARG 24 6.288 2.582 -8.485 1.00 0.00 Didn't type the following atom: ATOM 13545 QB LEU 26 6.481 2.628 2.182 1.00 0.00 Didn't type the following atom: ATOM 13546 QD1 LEU 26 3.844 2.817 1.524 1.00 0.00 Didn't type the following atom: ATOM 13547 QD2 LEU 26 5.394 5.410 0.673 1.00 0.00 Didn't type the following atom: ATOM 13548 QQD LEU 26 4.619 4.114 1.098 1.00 0.00 Didn't type the following atom: ATOM 13589 QG ARG 28 9.283 0.436 10.132 1.00 0.00 Didn't type the following atom: ATOM 13646 QB ARG 30 7.170 5.403 4.506 1.00 0.00 Didn't type the following atom: ATOM 13648 QD ARG 30 4.596 7.605 4.742 1.00 0.00 Didn't type the following atom: ATOM 13650 QH2 ARG 30 3.496 8.105 0.403 1.00 0.00 Didn't type the following atom: ATOM 13675 QB ARG 31 5.859 0.917 6.021 1.00 0.00 Didn't type the following atom: ATOM 13676 QG ARG 31 3.641 0.078 5.245 1.00 0.00 Didn't type the following atom: ATOM 13677 QD ARG 31 4.824 -1.899 5.210 1.00 0.00 Didn't type the following atom: ATOM 13678 QH1 ARG 31 4.423 -0.919 1.889 1.00 0.00 Didn't type the following atom: ATOM 13700 QG2 ILE 32 3.975 4.051 12.537 1.00 0.00 Didn't type the following atom: ATOM 13701 QD1 ILE 32 6.495 0.809 10.672 1.00 0.00 Didn't type the following atom: ATOM 13717 QB GLU 33 3.429 7.946 8.821 1.00 0.00 Didn't type the following atom: ATOM 13738 QG1 ILE 34 -1.559 4.291 4.488 1.00 0.00 Didn't type the following atom: ATOM 13739 QG2 ILE 34 1.602 3.515 4.511 1.00 0.00 Didn't type the following atom: ATOM 13740 QD1 ILE 34 -1.135 4.515 2.248 1.00 0.00 Didn't type the following atom: ATOM 13751 QB ALA 35 0.460 0.853 9.134 1.00 0.00 Didn't type the following atom: ATOM 13800 QB LEU 38 -4.216 3.062 6.122 1.00 0.00 Didn't type the following atom: ATOM 13801 QD1 LEU 38 -6.642 4.572 4.465 1.00 0.00 Didn't type the following atom: ATOM 13802 QD2 LEU 38 -4.606 2.452 3.524 1.00 0.00 Didn't type the following atom: ATOM 13803 QQD LEU 38 -5.624 3.512 3.994 1.00 0.00 Didn't type the following atom: ATOM 13835 QB LEU 40 -2.970 -1.469 7.049 1.00 0.00 Didn't type the following atom: ATOM 13836 QD1 LEU 40 -4.438 -0.676 4.775 1.00 0.00 Didn't type the following atom: ATOM 13837 QD2 LEU 40 -6.001 -2.685 6.579 1.00 0.00 Didn't type the following atom: ATOM 13838 QQD LEU 40 -5.219 -1.681 5.677 1.00 0.00 Didn't type the following atom: ATOM 13917 QB GLN 44 -2.673 -4.992 5.949 1.00 0.00 Didn't type the following atom: ATOM 13939 QG1 ILE 45 -0.948 -1.420 5.498 1.00 0.00 Didn't type the following atom: ATOM 13940 QG2 ILE 45 1.365 -0.441 3.025 1.00 0.00 Didn't type the following atom: ATOM 13941 QD1 ILE 45 -0.884 0.795 4.913 1.00 0.00 Didn't type the following atom: ATOM 13988 QG1 ILE 47 0.883 -9.556 3.139 1.00 0.00 Didn't type the following atom: ATOM 14015 QB TRP 48 -2.086 -3.894 0.328 1.00 0.00 Didn't type the following atom: ATOM 14037 QR PHE 49 2.801 0.276 -1.470 1.00 0.00 Didn't type the following atom: ATOM 14098 QB ARG 52 -0.209 -2.686 -5.725 1.00 0.00 Didn't type the following atom: ATOM 14100 QD ARG 52 -0.491 -0.806 -7.881 1.00 0.00 Didn't type the following atom: ATOM 14129 QD ARG 53 5.706 -2.097 -7.618 1.00 0.00 Didn't type the following atom: ATOM 14130 QH1 ARG 53 6.452 0.614 -6.364 1.00 0.00 Didn't type the following atom: ATOM 14131 QH2 ARG 53 9.454 -0.214 -5.916 1.00 0.00 Didn't type the following atom: ATOM 14150 QG MET 54 2.075 -10.225 -9.586 1.00 0.00 Didn't type the following atom: ATOM 14151 QE MET 54 0.377 -11.302 -6.680 1.00 0.00 Didn't type the following atom: ATOM 14203 QB TRP 56 3.322 -2.743 -10.501 1.00 0.00 Didn't type the following atom: ATOM 14228 QD LYS 57 7.010 -4.931 -10.195 1.00 0.00 Didn't type the following atom: ATOM 14290 QD2 ASN 60 3.365 -0.193 -15.636 0.00 0.00 Didn't type the following atom: ATOM 14314 QG LYS 61 7.657 -4.806 -15.695 0.00 0.00 Didn't type the following atom: ATOM 14355 QB LYS 63 10.543 2.269 -12.529 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m11.pdb ############========== now at pdbs/nmr/2hoa-m11.pdb 1639 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 14429 QG MET 0 -13.942 -9.060 1.521 0.00 0.00 Didn't type the following atom: ATOM 14455 QB ARG 1 -10.601 -9.532 -3.542 0.00 0.00 Didn't type the following atom: ATOM 14458 QH1 ARG 1 -7.287 -9.696 -1.291 0.00 0.00 Didn't type the following atom: ATOM 14459 QH2 ARG 1 -5.032 -7.363 -1.365 0.00 0.00 Didn't type the following atom: ATOM 14549 QG ARG 5 -7.442 -13.392 -1.343 0.00 0.00 Didn't type the following atom: ATOM 14551 QH1 ARG 5 -4.570 -11.921 -2.330 0.00 0.00 Didn't type the following atom: ATOM 14571 QG GLN 6 -5.302 -8.916 4.027 0.00 0.00 Didn't type the following atom: ATOM 14609 QB TYR 8 -8.622 -3.456 0.928 1.00 0.00 Didn't type the following atom: ATOM 14610 QR TYR 8 -6.493 -5.954 1.452 1.00 0.00 Didn't type the following atom: ATOM 14695 QB GLN 12 -8.634 1.026 2.927 1.00 0.00 Didn't type the following atom: ATOM 14696 QG GLN 12 -6.312 0.391 2.455 1.00 0.00 Didn't type the following atom: ATOM 14733 QD1 LEU 14 -11.297 3.746 -4.449 1.00 0.00 Didn't type the following atom: ATOM 14735 QQD LEU 14 -11.019 5.271 -4.616 1.00 0.00 Didn't type the following atom: ATOM 14752 QG GLU 15 -7.354 6.426 0.751 1.00 0.00 Didn't type the following atom: ATOM 14772 QB LEU 16 -3.569 0.827 -1.546 1.00 0.00 Didn't type the following atom: ATOM 14773 QD1 LEU 16 -3.513 -0.768 0.781 1.00 0.00 Didn't type the following atom: ATOM 14774 QD2 LEU 16 -1.065 1.045 0.603 1.00 0.00 Didn't type the following atom: ATOM 14775 QQD LEU 16 -2.289 0.139 0.692 1.00 0.00 Didn't type the following atom: ATOM 14792 QG GLU 17 -4.445 1.063 -6.722 1.00 0.00 Didn't type the following atom: ATOM 14835 QB GLU 19 0.278 5.197 -1.459 1.00 0.00 Didn't type the following atom: ATOM 14857 QB PHE 20 0.206 2.014 -5.412 1.00 0.00 Didn't type the following atom: ATOM 14858 QR PHE 20 2.414 0.395 -7.316 1.00 0.00 Didn't type the following atom: ATOM 14898 QR PHE 22 3.941 10.802 -3.574 1.00 0.00 Didn't type the following atom: ATOM 14913 QB ASN 23 5.550 6.608 -3.039 1.00 0.00 Didn't type the following atom: ATOM 14940 QG ARG 24 5.551 1.637 -7.820 1.00 0.00 Didn't type the following atom: ATOM 14941 QD ARG 24 6.595 0.508 -9.479 1.00 0.00 Didn't type the following atom: ATOM 14966 QR TYR 25 11.806 0.985 -3.957 1.00 0.00 Didn't type the following atom: ATOM 14986 QB LEU 26 6.399 2.436 2.054 1.00 0.00 Didn't type the following atom: ATOM 14987 QD1 LEU 26 3.775 2.274 1.383 1.00 0.00 Didn't type the following atom: ATOM 14988 QD2 LEU 26 5.102 4.858 0.134 1.00 0.00 Didn't type the following atom: ATOM 14989 QQD LEU 26 4.439 3.566 0.759 1.00 0.00 Didn't type the following atom: ATOM 15030 QG ARG 28 9.096 1.088 10.134 1.00 0.00 Didn't type the following atom: ATOM 15087 QB ARG 30 6.637 5.735 4.475 1.00 0.00 Didn't type the following atom: ATOM 15089 QD ARG 30 4.052 8.130 4.629 1.00 0.00 Didn't type the following atom: ATOM 15090 QH1 ARG 30 3.722 5.008 3.151 1.00 0.00 Didn't type the following atom: ATOM 15091 QH2 ARG 30 2.448 6.509 0.623 1.00 0.00 Didn't type the following atom: ATOM 15116 QB ARG 31 5.745 1.145 6.047 1.00 0.00 Didn't type the following atom: ATOM 15117 QG ARG 31 3.740 0.138 5.018 1.00 0.00 Didn't type the following atom: ATOM 15118 QD ARG 31 4.944 -1.785 5.250 1.00 0.00 Didn't type the following atom: ATOM 15140 QG1 ILE 32 5.510 1.224 10.803 1.00 0.00 Didn't type the following atom: ATOM 15180 QG2 ILE 34 -1.032 2.611 4.693 1.00 0.00 Didn't type the following atom: ATOM 15181 QD1 ILE 34 0.919 5.443 3.122 1.00 0.00 Didn't type the following atom: ATOM 15192 QB ALA 35 0.580 0.559 10.064 1.00 0.00 Didn't type the following atom: ATOM 15241 QB LEU 38 -3.992 3.279 5.888 1.00 0.00 Didn't type the following atom: ATOM 15242 QD1 LEU 38 -6.071 5.238 4.215 1.00 0.00 Didn't type the following atom: ATOM 15243 QD2 LEU 38 -4.128 3.081 3.115 1.00 0.00 Didn't type the following atom: ATOM 15244 QQD LEU 38 -5.100 4.159 3.665 1.00 0.00 Didn't type the following atom: ATOM 15276 QB LEU 40 -2.716 -1.609 6.714 1.00 0.00 Didn't type the following atom: ATOM 15277 QD1 LEU 40 -3.819 -1.689 4.138 1.00 0.00 Didn't type the following atom: ATOM 15278 QD2 LEU 40 -5.125 -3.841 6.087 1.00 0.00 Didn't type the following atom: ATOM 15279 QQD LEU 40 -4.472 -2.765 5.113 1.00 0.00 Didn't type the following atom: ATOM 15337 QG ARG 43 1.560 -9.489 5.758 1.00 0.00 Didn't type the following atom: ATOM 15358 QB GLN 44 -2.213 -5.310 5.986 1.00 0.00 Didn't type the following atom: ATOM 15359 QG GLN 44 -3.604 -7.160 5.683 1.00 0.00 Didn't type the following atom: ATOM 15380 QG1 ILE 45 0.211 -1.311 5.990 1.00 0.00 Didn't type the following atom: ATOM 15381 QG2 ILE 45 1.848 -0.626 3.165 1.00 0.00 Didn't type the following atom: ATOM 15382 QD1 ILE 45 -1.044 -0.136 4.454 1.00 0.00 Didn't type the following atom: ATOM 15429 QG1 ILE 47 1.524 -9.496 3.005 1.00 0.00 Didn't type the following atom: ATOM 15430 QG2 ILE 47 -1.017 -9.291 0.775 1.00 0.00 Didn't type the following atom: ATOM 15456 QB TRP 48 -1.907 -4.026 0.417 1.00 0.00 Didn't type the following atom: ATOM 15478 QR PHE 49 2.279 0.387 -1.122 1.00 0.00 Didn't type the following atom: ATOM 15539 QB ARG 52 0.063 -2.680 -5.564 1.00 0.00 Didn't type the following atom: ATOM 15540 QG ARG 52 0.064 -1.046 -7.178 1.00 0.00 Didn't type the following atom: ATOM 15568 QB ARG 53 4.977 -4.439 -5.987 1.00 0.00 Didn't type the following atom: ATOM 15569 QG ARG 53 6.621 -3.842 -7.751 1.00 0.00 Didn't type the following atom: ATOM 15571 QH1 ARG 53 7.785 -0.849 -6.058 1.00 0.00 Didn't type the following atom: ATOM 15591 QG MET 54 1.963 -9.844 -9.827 1.00 0.00 Didn't type the following atom: ATOM 15644 QB TRP 56 3.929 -2.720 -10.565 1.00 0.00 Didn't type the following atom: ATOM 15669 QD LYS 57 7.421 -4.892 -10.661 1.00 0.00 Didn't type the following atom: ATOM 15731 QD2 ASN 60 3.863 -1.674 -14.939 0.00 0.00 Didn't type the following atom: ATOM 15808 QA GLY 64 9.980 0.743 -14.728 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m12.pdb ############========== now at pdbs/nmr/2hoa-m12.pdb 1640 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 16050 QB TYR 8 -8.160 -3.261 1.292 1.00 0.00 Didn't type the following atom: ATOM 16051 QR TYR 8 -7.402 -6.214 0.025 1.00 0.00 Didn't type the following atom: ATOM 16136 QB GLN 12 -8.741 0.687 2.731 1.00 0.00 Didn't type the following atom: ATOM 16137 QG GLN 12 -6.300 0.385 2.730 1.00 0.00 Didn't type the following atom: ATOM 16138 QE2 GLN 12 -6.857 -2.436 3.920 1.00 0.00 Didn't type the following atom: ATOM 16153 QG2 THR 13 -6.848 -1.749 -3.550 1.00 0.00 Didn't type the following atom: ATOM 16173 QB LEU 14 -8.962 5.123 -2.968 1.00 0.00 Didn't type the following atom: ATOM 16192 QB GLU 15 -4.803 5.464 0.773 1.00 0.00 Didn't type the following atom: ATOM 16213 QB LEU 16 -3.220 0.654 -1.334 1.00 0.00 Didn't type the following atom: ATOM 16214 QD1 LEU 16 -3.245 -0.854 1.057 1.00 0.00 Didn't type the following atom: ATOM 16215 QD2 LEU 16 -0.830 1.068 0.936 1.00 0.00 Didn't type the following atom: ATOM 16216 QQD LEU 16 -2.038 0.107 0.997 1.00 0.00 Didn't type the following atom: ATOM 16233 QG GLU 17 -3.846 1.152 -7.292 1.00 0.00 Didn't type the following atom: ATOM 16256 QB LYS 18 -3.766 7.500 -3.744 1.00 0.00 Didn't type the following atom: ATOM 16277 QG GLU 19 0.293 4.353 -0.942 1.00 0.00 Didn't type the following atom: ATOM 16298 QB PHE 20 0.601 2.104 -4.672 1.00 0.00 Didn't type the following atom: ATOM 16299 QR PHE 20 2.458 0.101 -6.507 1.00 0.00 Didn't type the following atom: ATOM 16354 QB ASN 23 5.956 6.569 -3.123 1.00 0.00 Didn't type the following atom: ATOM 16382 QD ARG 24 5.229 1.151 -7.676 1.00 0.00 Didn't type the following atom: ATOM 16384 QH2 ARG 24 6.434 -2.643 -9.769 1.00 0.00 Didn't type the following atom: ATOM 16427 QB LEU 26 6.202 2.874 2.118 1.00 0.00 Didn't type the following atom: ATOM 16428 QD1 LEU 26 3.511 3.392 1.623 1.00 0.00 Didn't type the following atom: ATOM 16429 QD2 LEU 26 5.292 5.618 0.377 1.00 0.00 Didn't type the following atom: ATOM 16430 QQD LEU 26 4.401 4.505 1.000 1.00 0.00 Didn't type the following atom: ATOM 16528 QB ARG 30 6.502 5.975 4.536 1.00 0.00 Didn't type the following atom: ATOM 16529 QG ARG 30 4.494 6.794 3.589 1.00 0.00 Didn't type the following atom: ATOM 16557 QB ARG 31 5.824 1.160 5.862 1.00 0.00 Didn't type the following atom: ATOM 16558 QG ARG 31 3.909 -0.026 4.837 1.00 0.00 Didn't type the following atom: ATOM 16559 QD ARG 31 5.378 -1.781 5.034 1.00 0.00 Didn't type the following atom: ATOM 16583 QD1 ILE 32 6.365 0.671 10.036 1.00 0.00 Didn't type the following atom: ATOM 16599 QB GLU 33 2.777 7.595 8.739 1.00 0.00 Didn't type the following atom: ATOM 16621 QG2 ILE 34 -1.391 2.648 4.191 1.00 0.00 Didn't type the following atom: ATOM 16622 QD1 ILE 34 1.395 5.126 3.126 1.00 0.00 Didn't type the following atom: ATOM 16633 QB ALA 35 0.256 0.472 9.855 1.00 0.00 Didn't type the following atom: ATOM 16682 QB LEU 38 -4.204 3.428 5.751 1.00 0.00 Didn't type the following atom: ATOM 16683 QD1 LEU 38 -6.151 5.547 4.055 1.00 0.00 Didn't type the following atom: ATOM 16684 QD2 LEU 38 -4.192 3.379 3.019 1.00 0.00 Didn't type the following atom: ATOM 16685 QQD LEU 38 -5.172 4.463 3.537 1.00 0.00 Didn't type the following atom: ATOM 16717 QB LEU 40 -2.614 -1.681 6.478 1.00 0.00 Didn't type the following atom: ATOM 16718 QD1 LEU 40 -3.516 -2.076 3.856 1.00 0.00 Didn't type the following atom: ATOM 16719 QD2 LEU 40 -5.084 -3.887 5.914 1.00 0.00 Didn't type the following atom: ATOM 16720 QQD LEU 40 -4.300 -2.981 4.885 1.00 0.00 Didn't type the following atom: ATOM 16778 QG ARG 43 0.991 -7.897 8.383 1.00 0.00 Didn't type the following atom: ATOM 16799 QB GLN 44 -1.888 -5.216 6.206 1.00 0.00 Didn't type the following atom: ATOM 16821 QG1 ILE 45 0.459 -1.640 6.237 1.00 0.00 Didn't type the following atom: ATOM 16822 QG2 ILE 45 1.648 -0.371 3.197 1.00 0.00 Didn't type the following atom: ATOM 16823 QD1 ILE 45 -0.435 0.303 5.465 1.00 0.00 Didn't type the following atom: ATOM 16846 QB LYS 46 4.861 -5.610 4.033 1.00 0.00 Didn't type the following atom: ATOM 16870 QG1 ILE 47 1.869 -9.324 3.631 1.00 0.00 Didn't type the following atom: ATOM 16897 QB TRP 48 -1.582 -4.259 0.648 1.00 0.00 Didn't type the following atom: ATOM 16919 QR PHE 49 3.120 0.227 -1.216 1.00 0.00 Didn't type the following atom: ATOM 16980 QB ARG 52 0.456 -2.952 -5.059 1.00 0.00 Didn't type the following atom: ATOM 16981 QG ARG 52 -1.057 -1.614 -5.959 1.00 0.00 Didn't type the following atom: ATOM 16982 QD ARG 52 -0.370 -2.296 -8.217 1.00 0.00 Didn't type the following atom: ATOM 17009 QB ARG 53 5.702 -3.588 -7.183 1.00 0.00 Didn't type the following atom: ATOM 17010 QG ARG 53 5.116 -5.511 -5.857 1.00 0.00 Didn't type the following atom: ATOM 17057 QG LYS 55 -2.010 -5.744 -11.911 1.00 0.00 Didn't type the following atom: ATOM 17085 QB TRP 56 2.893 -2.536 -10.282 1.00 0.00 Didn't type the following atom: ATOM 17172 QD2 ASN 60 2.554 -1.082 -14.337 0.00 0.00 Didn't type the following atom: ATOM 17266 QG GLU 65 5.716 -6.173 -23.668 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m13.pdb ############========== now at pdbs/nmr/2hoa-m13.pdb 1641 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 17337 QB ARG 1 -21.644 -9.325 6.124 0.00 0.00 Didn't type the following atom: ATOM 17364 QB LYS 2 -18.921 -7.749 1.796 0.00 0.00 Didn't type the following atom: ATOM 17452 QB GLN 6 -7.426 -9.235 7.723 0.00 0.00 Didn't type the following atom: ATOM 17469 QG2 THR 7 -13.080 -9.167 4.625 1.00 0.00 Didn't type the following atom: ATOM 17491 QB TYR 8 -9.213 -3.466 1.745 1.00 0.00 Didn't type the following atom: ATOM 17492 QR TYR 8 -7.266 -6.072 2.509 1.00 0.00 Didn't type the following atom: ATOM 17577 QB GLN 12 -8.986 1.049 3.196 1.00 0.00 Didn't type the following atom: ATOM 17578 QG GLN 12 -6.733 0.229 2.661 1.00 0.00 Didn't type the following atom: ATOM 17579 QE2 GLN 12 -7.150 0.316 5.939 1.00 0.00 Didn't type the following atom: ATOM 17615 QD1 LEU 14 -11.718 3.073 -4.301 1.00 0.00 Didn't type the following atom: ATOM 17617 QQD LEU 14 -11.512 4.576 -4.656 1.00 0.00 Didn't type the following atom: ATOM 17633 QB GLU 15 -5.597 5.429 0.680 1.00 0.00 Didn't type the following atom: ATOM 17654 QB LEU 16 -3.902 0.611 -1.603 1.00 0.00 Didn't type the following atom: ATOM 17655 QD1 LEU 16 -3.854 -0.988 0.701 1.00 0.00 Didn't type the following atom: ATOM 17656 QD2 LEU 16 -1.495 1.029 0.678 1.00 0.00 Didn't type the following atom: ATOM 17657 QQD LEU 16 -2.675 0.021 0.690 1.00 0.00 Didn't type the following atom: ATOM 17674 QG GLU 17 -4.132 0.907 -7.163 1.00 0.00 Didn't type the following atom: ATOM 17718 QG GLU 19 0.310 4.306 -1.580 1.00 0.00 Didn't type the following atom: ATOM 17739 QB PHE 20 -0.109 2.220 -4.947 1.00 0.00 Didn't type the following atom: ATOM 17740 QR PHE 20 1.907 0.681 -7.073 1.00 0.00 Didn't type the following atom: ATOM 17796 QD2 ASN 23 4.211 4.559 -1.977 1.00 0.00 Didn't type the following atom: ATOM 17822 QG ARG 24 5.979 2.595 -8.657 1.00 0.00 Didn't type the following atom: ATOM 17824 QH1 ARG 24 4.162 5.761 -8.543 1.00 0.00 Didn't type the following atom: ATOM 17869 QD1 LEU 26 3.854 2.595 1.015 1.00 0.00 Didn't type the following atom: ATOM 17870 QD2 LEU 26 5.804 5.001 0.711 1.00 0.00 Didn't type the following atom: ATOM 17871 QQD LEU 26 4.829 3.798 0.863 1.00 0.00 Didn't type the following atom: ATOM 17912 QG ARG 28 8.868 0.448 9.989 1.00 0.00 Didn't type the following atom: ATOM 17998 QB ARG 31 5.940 0.762 6.077 1.00 0.00 Didn't type the following atom: ATOM 17999 QG ARG 31 3.848 -0.369 5.346 1.00 0.00 Didn't type the following atom: ATOM 18000 QD ARG 31 5.030 -2.219 5.943 1.00 0.00 Didn't type the following atom: ATOM 18022 QG1 ILE 32 5.491 1.285 10.958 1.00 0.00 Didn't type the following atom: ATOM 18041 QG GLU 33 3.340 7.791 6.347 1.00 0.00 Didn't type the following atom: ATOM 18062 QG2 ILE 34 0.800 2.439 4.580 1.00 0.00 Didn't type the following atom: ATOM 18063 QD1 ILE 34 -1.691 3.869 3.319 1.00 0.00 Didn't type the following atom: ATOM 18074 QB ALA 35 0.438 0.802 9.744 1.00 0.00 Didn't type the following atom: ATOM 18123 QB LEU 38 -3.988 3.442 5.707 1.00 0.00 Didn't type the following atom: ATOM 18124 QD1 LEU 38 -6.356 5.048 4.019 1.00 0.00 Didn't type the following atom: ATOM 18125 QD2 LEU 38 -4.137 3.318 2.949 1.00 0.00 Didn't type the following atom: ATOM 18126 QQD LEU 38 -5.247 4.183 3.484 1.00 0.00 Didn't type the following atom: ATOM 18158 QB LEU 40 -2.830 -1.824 6.274 1.00 0.00 Didn't type the following atom: ATOM 18159 QD1 LEU 40 -4.225 -1.245 3.831 1.00 0.00 Didn't type the following atom: ATOM 18160 QD2 LEU 40 -4.728 -4.012 5.036 1.00 0.00 Didn't type the following atom: ATOM 18161 QQD LEU 40 -4.476 -2.629 4.434 1.00 0.00 Didn't type the following atom: ATOM 18240 QB GLN 44 -1.844 -6.432 6.697 1.00 0.00 Didn't type the following atom: ATOM 18241 QG GLN 44 -3.233 -7.095 4.779 1.00 0.00 Didn't type the following atom: ATOM 18262 QG1 ILE 45 -0.890 -1.998 5.353 1.00 0.00 Didn't type the following atom: ATOM 18263 QG2 ILE 45 1.523 -0.933 3.101 1.00 0.00 Didn't type the following atom: ATOM 18264 QD1 ILE 45 -0.428 0.234 5.253 1.00 0.00 Didn't type the following atom: ATOM 18287 QB LYS 46 4.555 -5.673 3.729 1.00 0.00 Didn't type the following atom: ATOM 18290 QE LYS 46 8.133 -4.227 3.564 1.00 0.00 Didn't type the following atom: ATOM 18338 QB TRP 48 -2.141 -4.475 0.318 1.00 0.00 Didn't type the following atom: ATOM 18360 QR PHE 49 2.183 0.137 -1.108 1.00 0.00 Didn't type the following atom: ATOM 18379 QG GLN 50 5.635 -7.900 -2.390 1.00 0.00 Didn't type the following atom: ATOM 18421 QB ARG 52 -0.304 -2.916 -5.539 1.00 0.00 Didn't type the following atom: ATOM 18422 QG ARG 52 -0.113 -1.264 -7.215 1.00 0.00 Didn't type the following atom: ATOM 18423 QD ARG 52 -2.421 -1.025 -6.628 1.00 0.00 Didn't type the following atom: ATOM 18450 QB ARG 53 4.688 -3.793 -5.608 1.00 0.00 Didn't type the following atom: ATOM 18451 QG ARG 53 6.477 -3.158 -7.209 1.00 0.00 Didn't type the following atom: ATOM 18453 QH1 ARG 53 8.405 -5.950 -6.499 1.00 0.00 Didn't type the following atom: ATOM 18473 QG MET 54 3.100 -9.511 -9.864 1.00 0.00 Didn't type the following atom: ATOM 18498 QG LYS 55 -0.493 -5.695 -13.235 1.00 0.00 Didn't type the following atom: ATOM 18526 QB TRP 56 4.207 -2.263 -10.222 1.00 0.00 Didn't type the following atom: ATOM 18549 QB LYS 57 7.888 -6.244 -11.375 1.00 0.00 Didn't type the following atom: ATOM 18550 QG LYS 57 9.620 -4.651 -11.609 1.00 0.00 Didn't type the following atom: ATOM 18551 QD LYS 57 8.339 -4.096 -9.537 1.00 0.00 Didn't type the following atom: ATOM 18613 QD2 ASN 60 6.242 -1.136 -13.968 0.00 0.00 Didn't type the following atom: ATOM 18638 QD LYS 61 12.401 -3.011 -15.247 0.00 0.00 Didn't type the following atom: ATOM 18678 QB LYS 63 12.680 -5.673 -14.666 0.00 0.00 Didn't type the following atom: ATOM 18724 QD PRO 66 11.312 -6.644 -6.584 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m14.pdb ############========== now at pdbs/nmr/2hoa-m14.pdb 1642 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 18933 QR TYR 8 -6.416 -6.078 1.393 1.00 0.00 Didn't type the following atom: ATOM 19019 QG GLN 12 -6.462 0.186 2.706 1.00 0.00 Didn't type the following atom: ATOM 19020 QE2 GLN 12 -7.149 0.060 5.894 1.00 0.00 Didn't type the following atom: ATOM 19056 QD1 LEU 14 -11.402 3.238 -4.008 1.00 0.00 Didn't type the following atom: ATOM 19058 QQD LEU 14 -11.183 4.742 -4.359 1.00 0.00 Didn't type the following atom: ATOM 19095 QB LEU 16 -3.426 0.933 -1.294 1.00 0.00 Didn't type the following atom: ATOM 19096 QD1 LEU 16 -3.527 -0.560 1.090 1.00 0.00 Didn't type the following atom: ATOM 19097 QD2 LEU 16 -1.016 1.185 0.878 1.00 0.00 Didn't type the following atom: ATOM 19098 QQD LEU 16 -2.271 0.313 0.984 1.00 0.00 Didn't type the following atom: ATOM 19158 QB GLU 19 -0.303 5.181 -1.129 1.00 0.00 Didn't type the following atom: ATOM 19159 QG GLU 19 1.752 5.731 -0.202 1.00 0.00 Didn't type the following atom: ATOM 19180 QB PHE 20 0.243 2.032 -5.071 1.00 0.00 Didn't type the following atom: ATOM 19181 QR PHE 20 2.187 0.554 -7.303 1.00 0.00 Didn't type the following atom: ATOM 19199 QB HIS 21 -0.845 5.876 -8.363 1.00 0.00 Didn't type the following atom: ATOM 19220 QB PHE 22 1.895 8.901 -4.454 1.00 0.00 Didn't type the following atom: ATOM 19221 QR PHE 22 4.750 10.064 -3.160 1.00 0.00 Didn't type the following atom: ATOM 19236 QB ASN 23 6.239 6.041 -3.178 1.00 0.00 Didn't type the following atom: ATOM 19263 QG ARG 24 6.609 -0.141 -7.287 1.00 0.00 Didn't type the following atom: ATOM 19264 QD ARG 24 5.396 0.889 -8.960 1.00 0.00 Didn't type the following atom: ATOM 19309 QB LEU 26 6.308 3.132 2.452 1.00 0.00 Didn't type the following atom: ATOM 19310 QD1 LEU 26 3.764 2.396 1.709 1.00 0.00 Didn't type the following atom: ATOM 19311 QD2 LEU 26 4.782 4.849 0.018 1.00 0.00 Didn't type the following atom: ATOM 19312 QQD LEU 26 4.273 3.622 0.864 1.00 0.00 Didn't type the following atom: ATOM 19410 QB ARG 30 7.086 6.502 4.567 1.00 0.00 Didn't type the following atom: ATOM 19411 QG ARG 30 5.409 7.048 3.109 1.00 0.00 Didn't type the following atom: ATOM 19440 QG ARG 31 4.429 0.591 3.846 1.00 0.00 Didn't type the following atom: ATOM 19465 QD1 ILE 32 6.477 0.791 9.916 1.00 0.00 Didn't type the following atom: ATOM 19482 QG GLU 33 2.703 8.101 6.387 1.00 0.00 Didn't type the following atom: ATOM 19503 QG2 ILE 34 -0.717 2.756 4.124 1.00 0.00 Didn't type the following atom: ATOM 19504 QD1 ILE 34 1.651 5.811 3.017 1.00 0.00 Didn't type the following atom: ATOM 19515 QB ALA 35 0.514 0.606 9.558 1.00 0.00 Didn't type the following atom: ATOM 19564 QB LEU 38 -4.076 3.412 5.741 1.00 0.00 Didn't type the following atom: ATOM 19565 QD1 LEU 38 -6.345 5.250 4.127 1.00 0.00 Didn't type the following atom: ATOM 19566 QD2 LEU 38 -4.193 3.283 3.026 1.00 0.00 Didn't type the following atom: ATOM 19567 QQD LEU 38 -5.269 4.266 3.576 1.00 0.00 Didn't type the following atom: ATOM 19599 QB LEU 40 -2.951 -1.885 6.342 1.00 0.00 Didn't type the following atom: ATOM 19600 QD1 LEU 40 -4.206 -1.772 3.763 1.00 0.00 Didn't type the following atom: ATOM 19601 QD2 LEU 40 -4.800 -4.359 5.415 1.00 0.00 Didn't type the following atom: ATOM 19602 QQD LEU 40 -4.503 -3.066 4.589 1.00 0.00 Didn't type the following atom: ATOM 19660 QG ARG 43 0.604 -9.027 7.641 1.00 0.00 Didn't type the following atom: ATOM 19681 QB GLN 44 -2.101 -6.132 6.396 1.00 0.00 Didn't type the following atom: ATOM 19703 QG1 ILE 45 -0.928 -2.038 5.517 1.00 0.00 Didn't type the following atom: ATOM 19704 QG2 ILE 45 1.513 -0.872 3.368 1.00 0.00 Didn't type the following atom: ATOM 19705 QD1 ILE 45 -0.554 0.191 5.460 1.00 0.00 Didn't type the following atom: ATOM 19779 QB TRP 48 -1.957 -4.261 0.525 1.00 0.00 Didn't type the following atom: ATOM 19801 QR PHE 49 2.291 0.390 -0.830 1.00 0.00 Didn't type the following atom: ATOM 19862 QB ARG 52 0.352 -2.438 -5.464 1.00 0.00 Didn't type the following atom: ATOM 19863 QG ARG 52 -0.274 -0.971 -7.157 1.00 0.00 Didn't type the following atom: ATOM 19864 QD ARG 52 -2.422 -1.276 -6.184 1.00 0.00 Didn't type the following atom: ATOM 19892 QG ARG 53 6.888 -3.296 -7.253 1.00 0.00 Didn't type the following atom: ATOM 19914 QG MET 54 2.681 -9.573 -9.631 1.00 0.00 Didn't type the following atom: ATOM 19967 QB TRP 56 4.259 -2.592 -10.775 1.00 0.00 Didn't type the following atom: ATOM 19991 QG LYS 57 8.171 -4.892 -11.342 1.00 0.00 Didn't type the following atom: ATOM 20020 QE LYS 58 3.077 -11.007 -11.593 1.00 0.00 Didn't type the following atom: ATOM 20053 QB ASN 60 3.933 -0.895 -15.707 0.00 0.00 Didn't type the following atom: ATOM 20096 QG2 THR 62 8.544 1.327 -15.591 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m15.pdb ############========== now at pdbs/nmr/2hoa-m15.pdb 1643 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 20220 QG ARG 1 -24.926 -15.544 -8.709 0.00 0.00 Didn't type the following atom: ATOM 20335 QG GLN 6 -8.143 -7.478 -2.149 0.00 0.00 Didn't type the following atom: ATOM 20373 QB TYR 8 -8.705 -3.977 0.068 1.00 0.00 Didn't type the following atom: ATOM 20374 QR TYR 8 -6.216 -6.093 0.585 1.00 0.00 Didn't type the following atom: ATOM 20418 QH2 ARG 10 -9.868 -1.007 -5.324 1.00 0.00 Didn't type the following atom: ATOM 20460 QG GLN 12 -6.657 -0.184 2.440 1.00 0.00 Didn't type the following atom: ATOM 20461 QE2 GLN 12 -7.254 -3.181 3.058 1.00 0.00 Didn't type the following atom: ATOM 20476 QG2 THR 13 -7.270 -1.369 -4.074 1.00 0.00 Didn't type the following atom: ATOM 20497 QD1 LEU 14 -11.405 3.279 -4.275 1.00 0.00 Didn't type the following atom: ATOM 20499 QQD LEU 14 -11.222 4.819 -4.405 1.00 0.00 Didn't type the following atom: ATOM 20515 QB GLU 15 -5.303 5.300 1.064 1.00 0.00 Didn't type the following atom: ATOM 20516 QG GLU 15 -7.624 6.071 0.919 1.00 0.00 Didn't type the following atom: ATOM 20536 QB LEU 16 -3.353 0.779 -1.284 1.00 0.00 Didn't type the following atom: ATOM 20537 QD1 LEU 16 -3.480 -0.544 1.211 1.00 0.00 Didn't type the following atom: ATOM 20538 QD2 LEU 16 -0.915 1.105 0.867 1.00 0.00 Didn't type the following atom: ATOM 20539 QQD LEU 16 -2.198 0.281 1.039 1.00 0.00 Didn't type the following atom: ATOM 20556 QG GLU 17 -4.834 0.807 -5.997 1.00 0.00 Didn't type the following atom: ATOM 20599 QB GLU 19 0.118 5.355 -0.929 1.00 0.00 Didn't type the following atom: ATOM 20621 QB PHE 20 -0.141 2.028 -4.862 1.00 0.00 Didn't type the following atom: ATOM 20622 QR PHE 20 1.667 0.404 -7.082 1.00 0.00 Didn't type the following atom: ATOM 20661 QB PHE 22 1.542 8.732 -4.852 1.00 0.00 Didn't type the following atom: ATOM 20662 QR PHE 22 3.546 10.876 -3.453 1.00 0.00 Didn't type the following atom: ATOM 20677 QB ASN 23 5.345 5.945 -2.329 1.00 0.00 Didn't type the following atom: ATOM 20704 QG ARG 24 5.833 1.232 -7.424 1.00 0.00 Didn't type the following atom: ATOM 20706 QH1 ARG 24 3.242 2.377 -9.020 1.00 0.00 Didn't type the following atom: ATOM 20750 QB LEU 26 6.189 2.513 2.436 1.00 0.00 Didn't type the following atom: ATOM 20751 QD1 LEU 26 3.447 2.570 1.896 1.00 0.00 Didn't type the following atom: ATOM 20752 QD2 LEU 26 4.832 4.819 0.299 1.00 0.00 Didn't type the following atom: ATOM 20753 QQD LEU 26 4.139 3.694 1.097 1.00 0.00 Didn't type the following atom: ATOM 20796 QH1 ARG 28 9.165 4.575 11.676 1.00 0.00 Didn't type the following atom: ATOM 20851 QB ARG 30 7.439 6.017 4.294 1.00 0.00 Didn't type the following atom: ATOM 20852 QG ARG 30 5.585 6.471 3.022 1.00 0.00 Didn't type the following atom: ATOM 20881 QG ARG 31 4.579 0.479 4.109 1.00 0.00 Didn't type the following atom: ATOM 20882 QD ARG 31 5.211 -1.656 4.747 1.00 0.00 Didn't type the following atom: ATOM 20905 QG2 ILE 32 4.323 3.977 12.303 1.00 0.00 Didn't type the following atom: ATOM 20906 QD1 ILE 32 6.769 0.845 10.003 1.00 0.00 Didn't type the following atom: ATOM 20944 QG2 ILE 34 1.304 2.706 4.741 1.00 0.00 Didn't type the following atom: ATOM 20945 QD1 ILE 34 -0.097 3.909 2.095 1.00 0.00 Didn't type the following atom: ATOM 20956 QB ALA 35 0.586 0.742 9.217 1.00 0.00 Didn't type the following atom: ATOM 21005 QB LEU 38 -3.998 3.334 6.040 1.00 0.00 Didn't type the following atom: ATOM 21006 QD1 LEU 38 -6.518 4.914 4.601 1.00 0.00 Didn't type the following atom: ATOM 21007 QD2 LEU 38 -4.604 2.770 3.426 1.00 0.00 Didn't type the following atom: ATOM 21008 QQD LEU 38 -5.561 3.842 4.013 1.00 0.00 Didn't type the following atom: ATOM 21040 QB LEU 40 -2.922 -1.584 7.116 1.00 0.00 Didn't type the following atom: ATOM 21041 QD1 LEU 40 -4.474 -0.382 4.984 1.00 0.00 Didn't type the following atom: ATOM 21042 QD2 LEU 40 -5.549 -3.127 6.195 1.00 0.00 Didn't type the following atom: ATOM 21043 QQD LEU 40 -5.012 -1.755 5.590 1.00 0.00 Didn't type the following atom: ATOM 21122 QB GLN 44 -2.768 -5.360 6.134 1.00 0.00 Didn't type the following atom: ATOM 21144 QG1 ILE 45 -1.141 -1.752 5.722 1.00 0.00 Didn't type the following atom: ATOM 21145 QG2 ILE 45 1.383 -0.785 3.473 1.00 0.00 Didn't type the following atom: ATOM 21146 QD1 ILE 45 -0.638 0.477 5.518 1.00 0.00 Didn't type the following atom: ATOM 21220 QB TRP 48 -1.976 -4.142 0.667 1.00 0.00 Didn't type the following atom: ATOM 21242 QR PHE 49 2.769 0.403 -1.607 1.00 0.00 Didn't type the following atom: ATOM 21303 QB ARG 52 -0.280 -2.626 -5.651 1.00 0.00 Didn't type the following atom: ATOM 21305 QD ARG 52 -1.072 -0.778 -7.666 1.00 0.00 Didn't type the following atom: ATOM 21307 QH2 ARG 52 -4.664 1.198 -9.374 1.00 0.00 Didn't type the following atom: ATOM 21332 QB ARG 53 4.632 -4.009 -5.887 1.00 0.00 Didn't type the following atom: ATOM 21333 QG ARG 53 6.138 -3.443 -7.782 1.00 0.00 Didn't type the following atom: ATOM 21355 QG MET 54 2.506 -9.992 -9.451 1.00 0.00 Didn't type the following atom: ATOM 21380 QG LYS 55 -1.783 -6.407 -12.487 1.00 0.00 Didn't type the following atom: ATOM 21382 QE LYS 55 -0.159 -9.057 -12.555 1.00 0.00 Didn't type the following atom: ATOM 21408 QB TRP 56 3.660 -2.580 -10.381 1.00 0.00 Didn't type the following atom: ATOM 21458 QB LYS 58 2.022 -8.607 -14.460 1.00 0.00 Didn't type the following atom: ATOM 21460 QD LYS 58 5.059 -9.328 -13.403 1.00 0.00 Didn't type the following atom: ATOM 21520 QD LYS 61 -1.613 -7.258 -16.969 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m16.pdb ############========== now at pdbs/nmr/2hoa-m16.pdb 1644 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 21662 QD ARG 1 -1.537 -13.333 7.660 0.00 0.00 Didn't type the following atom: ATOM 21777 QE2 GLN 6 -4.403 -12.465 8.283 0.00 0.00 Didn't type the following atom: ATOM 21814 QB TYR 8 -8.391 -3.672 0.722 1.00 0.00 Didn't type the following atom: ATOM 21815 QR TYR 8 -6.180 -6.084 1.420 1.00 0.00 Didn't type the following atom: ATOM 21856 QG ARG 10 -13.184 2.327 -3.759 1.00 0.00 Didn't type the following atom: ATOM 21901 QG GLN 12 -6.717 0.255 2.485 1.00 0.00 Didn't type the following atom: ATOM 21956 QB GLU 15 -5.353 5.221 0.811 1.00 0.00 Didn't type the following atom: ATOM 21957 QG GLU 15 -7.491 6.343 0.698 1.00 0.00 Didn't type the following atom: ATOM 21977 QB LEU 16 -3.364 0.786 -1.436 1.00 0.00 Didn't type the following atom: ATOM 21978 QD1 LEU 16 -3.794 -0.682 0.954 1.00 0.00 Didn't type the following atom: ATOM 21979 QD2 LEU 16 -1.169 0.894 0.979 1.00 0.00 Didn't type the following atom: ATOM 21980 QQD LEU 16 -2.482 0.106 0.966 1.00 0.00 Didn't type the following atom: ATOM 21997 QG GLU 17 -3.937 1.109 -6.481 1.00 0.00 Didn't type the following atom: ATOM 22040 QB GLU 19 0.987 6.229 -0.666 1.00 0.00 Didn't type the following atom: ATOM 22041 QG GLU 19 -0.237 4.249 -1.420 1.00 0.00 Didn't type the following atom: ATOM 22062 QB PHE 20 0.568 2.226 -5.024 1.00 0.00 Didn't type the following atom: ATOM 22063 QR PHE 20 2.593 0.286 -6.751 1.00 0.00 Didn't type the following atom: ATOM 22103 QR PHE 22 5.161 10.153 -2.894 1.00 0.00 Didn't type the following atom: ATOM 22118 QB ASN 23 6.451 6.004 -3.249 1.00 0.00 Didn't type the following atom: ATOM 22146 QD ARG 24 5.245 1.543 -8.899 1.00 0.00 Didn't type the following atom: ATOM 22191 QB LEU 26 6.333 2.276 1.834 1.00 0.00 Didn't type the following atom: ATOM 22192 QD1 LEU 26 3.729 2.709 1.163 1.00 0.00 Didn't type the following atom: ATOM 22193 QD2 LEU 26 5.444 5.173 0.434 1.00 0.00 Didn't type the following atom: ATOM 22194 QQD LEU 26 4.587 3.941 0.798 1.00 0.00 Didn't type the following atom: ATOM 22235 QG ARG 28 8.314 0.542 10.081 1.00 0.00 Didn't type the following atom: ATOM 22292 QB ARG 30 6.123 5.315 3.901 1.00 0.00 Didn't type the following atom: ATOM 22294 QD ARG 30 3.841 7.726 4.140 1.00 0.00 Didn't type the following atom: ATOM 22321 QB ARG 31 5.520 0.879 6.128 1.00 0.00 Didn't type the following atom: ATOM 22322 QG ARG 31 3.601 -0.070 4.950 1.00 0.00 Didn't type the following atom: ATOM 22323 QD ARG 31 4.934 -1.951 5.127 1.00 0.00 Didn't type the following atom: ATOM 22324 QH1 ARG 31 4.713 -1.070 1.780 1.00 0.00 Didn't type the following atom: ATOM 22345 QG1 ILE 32 5.035 1.211 10.829 1.00 0.00 Didn't type the following atom: ATOM 22385 QG2 ILE 34 -1.567 2.795 4.430 1.00 0.00 Didn't type the following atom: ATOM 22386 QD1 ILE 34 1.233 5.547 3.206 1.00 0.00 Didn't type the following atom: ATOM 22397 QB ALA 35 0.323 0.681 9.904 1.00 0.00 Didn't type the following atom: ATOM 22446 QB LEU 38 -4.409 3.257 5.911 1.00 0.00 Didn't type the following atom: ATOM 22447 QD1 LEU 38 -6.577 5.159 4.260 1.00 0.00 Didn't type the following atom: ATOM 22448 QD2 LEU 38 -4.521 3.146 3.151 1.00 0.00 Didn't type the following atom: ATOM 22449 QQD LEU 38 -5.549 4.152 3.705 1.00 0.00 Didn't type the following atom: ATOM 22481 QB LEU 40 -2.841 -1.962 6.586 1.00 0.00 Didn't type the following atom: ATOM 22482 QD1 LEU 40 -4.204 -1.690 4.049 1.00 0.00 Didn't type the following atom: ATOM 22483 QD2 LEU 40 -5.093 -4.186 5.714 1.00 0.00 Didn't type the following atom: ATOM 22484 QQD LEU 40 -4.648 -2.938 4.882 1.00 0.00 Didn't type the following atom: ATOM 22542 QG ARG 43 1.910 -8.960 6.540 1.00 0.00 Didn't type the following atom: ATOM 22563 QB GLN 44 -2.077 -5.557 6.029 1.00 0.00 Didn't type the following atom: ATOM 22565 QE2 GLN 44 -3.803 -7.817 4.090 1.00 0.00 Didn't type the following atom: ATOM 22585 QG1 ILE 45 0.075 -1.012 6.013 1.00 0.00 Didn't type the following atom: ATOM 22586 QG2 ILE 45 1.610 -0.311 3.105 1.00 0.00 Didn't type the following atom: ATOM 22587 QD1 ILE 45 -1.345 -0.125 4.439 1.00 0.00 Didn't type the following atom: ATOM 22610 QB LYS 46 4.802 -5.208 4.023 1.00 0.00 Didn't type the following atom: ATOM 22635 QG2 ILE 47 -0.676 -8.996 1.041 1.00 0.00 Didn't type the following atom: ATOM 22661 QB TRP 48 -1.484 -3.822 0.634 1.00 0.00 Didn't type the following atom: ATOM 22682 QB PHE 49 3.779 -2.552 -0.768 1.00 0.00 Didn't type the following atom: ATOM 22683 QR PHE 49 2.941 0.624 -1.492 1.00 0.00 Didn't type the following atom: ATOM 22744 QB ARG 52 0.508 -2.856 -5.155 1.00 0.00 Didn't type the following atom: ATOM 22746 QD ARG 52 -2.472 -1.898 -5.642 1.00 0.00 Didn't type the following atom: ATOM 22796 QG MET 54 2.001 -9.912 -9.580 1.00 0.00 Didn't type the following atom: ATOM 22820 QB LYS 55 -0.932 -6.096 -9.617 1.00 0.00 Didn't type the following atom: ATOM 22849 QB TRP 56 3.019 -2.531 -10.183 1.00 0.00 Didn't type the following atom: ATOM 22874 QD LYS 57 7.245 -4.288 -11.125 1.00 0.00 Didn't type the following atom: ATOM 22936 QD2 ASN 60 1.836 -1.071 -14.037 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m17.pdb ############========== now at pdbs/nmr/2hoa-m17.pdb 1645 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 23102 QG ARG 1 -18.261 -5.246 -8.016 0.00 0.00 Didn't type the following atom: ATOM 23196 QD ARG 5 -11.675 -11.924 3.400 0.00 0.00 Didn't type the following atom: ATOM 23233 QG2 THR 7 -7.855 -8.543 4.415 1.00 0.00 Didn't type the following atom: ATOM 23255 QB TYR 8 -8.926 -3.549 1.041 1.00 0.00 Didn't type the following atom: ATOM 23256 QR TYR 8 -6.869 -6.004 2.029 1.00 0.00 Didn't type the following atom: ATOM 23342 QG GLN 12 -6.789 0.433 2.796 1.00 0.00 Didn't type the following atom: ATOM 23358 QG2 THR 13 -7.509 -1.674 -3.505 1.00 0.00 Didn't type the following atom: ATOM 23398 QG GLU 15 -7.648 6.377 0.505 1.00 0.00 Didn't type the following atom: ATOM 23418 QB LEU 16 -3.786 0.633 -1.472 1.00 0.00 Didn't type the following atom: ATOM 23419 QD1 LEU 16 -3.918 -1.061 0.764 1.00 0.00 Didn't type the following atom: ATOM 23420 QD2 LEU 16 -1.443 0.783 0.886 1.00 0.00 Didn't type the following atom: ATOM 23421 QQD LEU 16 -2.680 -0.139 0.825 1.00 0.00 Didn't type the following atom: ATOM 23438 QG GLU 17 -4.263 0.889 -6.888 1.00 0.00 Didn't type the following atom: ATOM 23481 QB GLU 19 0.258 4.812 -1.496 1.00 0.00 Didn't type the following atom: ATOM 23503 QB PHE 20 0.009 1.790 -5.019 1.00 0.00 Didn't type the following atom: ATOM 23504 QR PHE 20 1.801 0.237 -7.322 1.00 0.00 Didn't type the following atom: ATOM 23560 QD2 ASN 23 3.312 6.727 -2.273 1.00 0.00 Didn't type the following atom: ATOM 23586 QG ARG 24 6.273 0.126 -7.341 1.00 0.00 Didn't type the following atom: ATOM 23587 QD ARG 24 4.588 1.278 -8.397 1.00 0.00 Didn't type the following atom: ATOM 23632 QB LEU 26 6.290 1.348 2.157 1.00 0.00 Didn't type the following atom: ATOM 23633 QD1 LEU 26 3.641 1.187 1.336 1.00 0.00 Didn't type the following atom: ATOM 23634 QD2 LEU 26 4.651 4.113 1.499 1.00 0.00 Didn't type the following atom: ATOM 23635 QQD LEU 26 4.146 2.650 1.417 1.00 0.00 Didn't type the following atom: ATOM 23735 QD ARG 30 3.638 7.417 4.693 1.00 0.00 Didn't type the following atom: ATOM 23762 QB ARG 31 5.607 0.880 6.250 1.00 0.00 Didn't type the following atom: ATOM 23763 QG ARG 31 3.524 0.180 5.077 1.00 0.00 Didn't type the following atom: ATOM 23764 QD ARG 31 5.060 -0.925 3.795 1.00 0.00 Didn't type the following atom: ATOM 23786 QG1 ILE 32 5.208 1.188 11.296 1.00 0.00 Didn't type the following atom: ATOM 23826 QG2 ILE 34 1.097 2.958 5.050 1.00 0.00 Didn't type the following atom: ATOM 23827 QD1 ILE 34 -1.646 3.222 3.404 1.00 0.00 Didn't type the following atom: ATOM 23838 QB ALA 35 0.359 0.816 9.761 1.00 0.00 Didn't type the following atom: ATOM 23887 QB LEU 38 -4.311 3.509 5.925 1.00 0.00 Didn't type the following atom: ATOM 23888 QD1 LEU 38 -6.665 5.336 4.460 1.00 0.00 Didn't type the following atom: ATOM 23889 QD2 LEU 38 -4.799 3.197 3.262 1.00 0.00 Didn't type the following atom: ATOM 23890 QQD LEU 38 -5.732 4.266 3.861 1.00 0.00 Didn't type the following atom: ATOM 23922 QB LEU 40 -3.296 -1.006 6.661 1.00 0.00 Didn't type the following atom: ATOM 23923 QD1 LEU 40 -4.609 -1.720 4.292 1.00 0.00 Didn't type the following atom: ATOM 23924 QD2 LEU 40 -4.671 -4.039 6.359 1.00 0.00 Didn't type the following atom: ATOM 23925 QQD LEU 40 -4.640 -2.880 5.325 1.00 0.00 Didn't type the following atom: ATOM 23956 QB GLU 42 4.747 -2.538 8.417 1.00 0.00 Didn't type the following atom: ATOM 23957 QG GLU 42 4.004 -1.282 10.231 1.00 0.00 Didn't type the following atom: ATOM 23983 QG ARG 43 3.560 -6.975 9.563 1.00 0.00 Didn't type the following atom: ATOM 24004 QB GLN 44 -2.057 -5.508 5.634 1.00 0.00 Didn't type the following atom: ATOM 24026 QG1 ILE 45 -1.535 -1.595 4.193 1.00 0.00 Didn't type the following atom: ATOM 24027 QG2 ILE 45 1.280 -0.348 2.809 1.00 0.00 Didn't type the following atom: ATOM 24028 QD1 ILE 45 -1.162 0.502 5.042 1.00 0.00 Didn't type the following atom: ATOM 24102 QB TRP 48 -1.691 -4.559 0.197 1.00 0.00 Didn't type the following atom: ATOM 24124 QR PHE 49 2.396 0.510 -1.509 1.00 0.00 Didn't type the following atom: ATOM 24142 QB GLN 50 4.286 -7.529 -1.807 1.00 0.00 Didn't type the following atom: ATOM 24185 QB ARG 52 0.174 -3.160 -5.578 1.00 0.00 Didn't type the following atom: ATOM 24186 QG ARG 52 -0.354 -1.568 -7.131 1.00 0.00 Didn't type the following atom: ATOM 24215 QG ARG 53 5.699 -2.127 -6.573 1.00 0.00 Didn't type the following atom: ATOM 24290 QB TRP 56 3.986 -2.668 -10.880 1.00 0.00 Didn't type the following atom: ATOM 24340 QB LYS 58 2.363 -8.596 -14.335 1.00 0.00 Didn't type the following atom: ATOM 24360 QB GLU 59 -0.018 -4.463 -15.259 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m18.pdb ############========== now at pdbs/nmr/2hoa-m18.pdb 1646 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 24697 QR TYR 8 -6.746 -6.779 0.615 1.00 0.00 Didn't type the following atom: ATOM 24782 QB GLN 12 -8.499 0.233 2.491 1.00 0.00 Didn't type the following atom: ATOM 24783 QG GLN 12 -6.111 -0.246 2.230 1.00 0.00 Didn't type the following atom: ATOM 24820 QD1 LEU 14 -10.995 3.254 -4.617 1.00 0.00 Didn't type the following atom: ATOM 24822 QQD LEU 14 -10.767 4.792 -4.752 1.00 0.00 Didn't type the following atom: ATOM 24838 QB GLU 15 -4.816 5.063 0.690 1.00 0.00 Didn't type the following atom: ATOM 24839 QG GLU 15 -7.121 5.970 0.489 1.00 0.00 Didn't type the following atom: ATOM 24859 QB LEU 16 -3.096 0.467 -1.823 1.00 0.00 Didn't type the following atom: ATOM 24860 QD1 LEU 16 -3.211 -0.910 0.670 1.00 0.00 Didn't type the following atom: ATOM 24861 QD2 LEU 16 -0.574 0.623 0.182 1.00 0.00 Didn't type the following atom: ATOM 24862 QQD LEU 16 -1.892 -0.144 0.426 1.00 0.00 Didn't type the following atom: ATOM 24923 QG GLU 19 0.867 3.902 -1.566 1.00 0.00 Didn't type the following atom: ATOM 24944 QB PHE 20 0.746 2.082 -5.198 1.00 0.00 Didn't type the following atom: ATOM 24945 QR PHE 20 2.813 0.285 -6.952 1.00 0.00 Didn't type the following atom: ATOM 24984 QB PHE 22 1.805 9.151 -4.702 1.00 0.00 Didn't type the following atom: ATOM 24985 QR PHE 22 3.813 11.211 -3.105 1.00 0.00 Didn't type the following atom: ATOM 25000 QB ASN 23 5.730 6.269 -2.237 1.00 0.00 Didn't type the following atom: ATOM 25073 QB LEU 26 6.486 2.739 2.448 1.00 0.00 Didn't type the following atom: ATOM 25074 QD1 LEU 26 3.828 3.022 1.694 1.00 0.00 Didn't type the following atom: ATOM 25075 QD2 LEU 26 5.442 5.577 0.978 1.00 0.00 Didn't type the following atom: ATOM 25076 QQD LEU 26 4.635 4.299 1.336 1.00 0.00 Didn't type the following atom: ATOM 25175 QG ARG 30 5.159 6.828 4.063 1.00 0.00 Didn't type the following atom: ATOM 25203 QB ARG 31 5.679 1.157 6.605 1.00 0.00 Didn't type the following atom: ATOM 25204 QG ARG 31 3.599 0.384 5.497 1.00 0.00 Didn't type the following atom: ATOM 25205 QD ARG 31 4.523 -1.645 5.945 1.00 0.00 Didn't type the following atom: ATOM 25227 QG1 ILE 32 5.080 1.533 11.173 1.00 0.00 Didn't type the following atom: ATOM 25267 QG2 ILE 34 0.722 3.087 5.067 1.00 0.00 Didn't type the following atom: ATOM 25268 QD1 ILE 34 0.191 4.904 2.513 1.00 0.00 Didn't type the following atom: ATOM 25279 QB ALA 35 0.006 0.969 9.416 1.00 0.00 Didn't type the following atom: ATOM 25328 QB LEU 38 -4.005 3.419 5.886 1.00 0.00 Didn't type the following atom: ATOM 25329 QD1 LEU 38 -6.432 4.579 4.006 1.00 0.00 Didn't type the following atom: ATOM 25330 QD2 LEU 38 -3.926 2.854 3.247 1.00 0.00 Didn't type the following atom: ATOM 25331 QQD LEU 38 -5.179 3.717 3.627 1.00 0.00 Didn't type the following atom: ATOM 25363 QB LEU 40 -2.725 -1.202 6.809 1.00 0.00 Didn't type the following atom: ATOM 25364 QD1 LEU 40 -3.859 -1.100 4.259 1.00 0.00 Didn't type the following atom: ATOM 25365 QD2 LEU 40 -5.024 -3.452 6.095 1.00 0.00 Didn't type the following atom: ATOM 25366 QQD LEU 40 -4.441 -2.276 5.177 1.00 0.00 Didn't type the following atom: ATOM 25425 QD ARG 43 0.049 -8.487 7.368 1.00 0.00 Didn't type the following atom: ATOM 25445 QB GLN 44 -1.881 -5.666 6.560 1.00 0.00 Didn't type the following atom: ATOM 25446 QG GLN 44 -3.471 -5.332 4.928 1.00 0.00 Didn't type the following atom: ATOM 25467 QG1 ILE 45 -0.179 -1.394 5.594 1.00 0.00 Didn't type the following atom: ATOM 25468 QG2 ILE 45 1.824 -0.523 2.858 1.00 0.00 Didn't type the following atom: ATOM 25469 QD1 ILE 45 -0.738 0.498 4.420 1.00 0.00 Didn't type the following atom: ATOM 25492 QB LYS 46 4.613 -5.801 3.644 1.00 0.00 Didn't type the following atom: ATOM 25517 QG2 ILE 47 -0.786 -9.689 0.407 1.00 0.00 Didn't type the following atom: ATOM 25518 QD1 ILE 47 1.337 -9.683 4.201 1.00 0.00 Didn't type the following atom: ATOM 25543 QB TRP 48 -1.764 -4.100 0.244 1.00 0.00 Didn't type the following atom: ATOM 25565 QR PHE 49 3.092 0.029 -1.297 1.00 0.00 Didn't type the following atom: ATOM 25626 QB ARG 52 0.396 -2.941 -5.540 1.00 0.00 Didn't type the following atom: ATOM 25627 QG ARG 52 0.755 -1.291 -7.111 1.00 0.00 Didn't type the following atom: ATOM 25630 QH2 ARG 52 -1.317 2.708 -8.298 1.00 0.00 Didn't type the following atom: ATOM 25656 QG ARG 53 5.183 -4.093 -5.500 1.00 0.00 Didn't type the following atom: ATOM 25659 QH2 ARG 53 6.558 0.750 -5.928 1.00 0.00 Didn't type the following atom: ATOM 25678 QG MET 54 0.851 -9.745 -9.969 1.00 0.00 Didn't type the following atom: ATOM 25731 QB TRP 56 3.670 -2.967 -10.844 1.00 0.00 Didn't type the following atom: ATOM 25756 QD LYS 57 8.271 -5.154 -13.549 1.00 0.00 Didn't type the following atom: ATOM 25784 QE LYS 58 0.602 -10.931 -13.644 1.00 0.00 Didn't type the following atom: ATOM 25818 QD2 ASN 60 1.632 -0.163 -14.350 0.00 0.00 Didn't type the following atom: ATOM 25841 QB LYS 61 7.027 -2.644 -15.422 0.00 0.00 Didn't type the following atom: ATOM 25884 QG LYS 63 11.185 -2.195 -17.806 0.00 0.00 Didn't type the following atom: ATOM 25927 QB PRO 66 11.305 -2.673 -11.531 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m19.pdb ############========== now at pdbs/nmr/2hoa-m19.pdb 1647 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 40 plot_file= 0 Didn't type the following atom: ATOM 25984 QG ARG 1 -7.737 -14.557 15.790 0.00 0.00 Didn't type the following atom: ATOM 26011 QG LYS 2 -8.189 -16.499 14.908 0.00 0.00 Didn't type the following atom: ATOM 26137 QB TYR 8 -8.877 -3.486 1.328 1.00 0.00 Didn't type the following atom: ATOM 26138 QR TYR 8 -6.535 -5.844 1.612 1.00 0.00 Didn't type the following atom: ATOM 26223 QB GLN 12 -8.751 1.043 3.201 1.00 0.00 Didn't type the following atom: ATOM 26224 QG GLN 12 -6.373 0.618 2.817 1.00 0.00 Didn't type the following atom: ATOM 26240 QG2 THR 13 -7.641 -1.516 -3.325 1.00 0.00 Didn't type the following atom: ATOM 26280 QG GLU 15 -7.760 6.602 0.645 1.00 0.00 Didn't type the following atom: ATOM 26300 QB LEU 16 -3.649 0.913 -1.252 1.00 0.00 Didn't type the following atom: ATOM 26301 QD1 LEU 16 -3.273 -0.695 1.018 1.00 0.00 Didn't type the following atom: ATOM 26302 QD2 LEU 16 -1.347 1.761 1.097 1.00 0.00 Didn't type the following atom: ATOM 26303 QQD LEU 16 -2.310 0.533 1.058 1.00 0.00 Didn't type the following atom: ATOM 26320 QG GLU 17 -4.369 1.264 -6.706 1.00 0.00 Didn't type the following atom: ATOM 26363 QB GLU 19 -0.016 4.868 -1.122 1.00 0.00 Didn't type the following atom: ATOM 26385 QB PHE 20 0.018 2.051 -4.868 1.00 0.00 Didn't type the following atom: ATOM 26386 QR PHE 20 1.623 0.627 -7.406 1.00 0.00 Didn't type the following atom: ATOM 26425 QB PHE 22 1.634 8.770 -4.610 1.00 0.00 Didn't type the following atom: ATOM 26426 QR PHE 22 3.774 10.765 -3.225 1.00 0.00 Didn't type the following atom: ATOM 26515 QD1 LEU 26 4.082 0.349 1.532 1.00 0.00 Didn't type the following atom: ATOM 26516 QD2 LEU 26 4.764 3.001 -0.002 1.00 0.00 Didn't type the following atom: ATOM 26517 QQD LEU 26 4.423 1.675 0.765 1.00 0.00 Didn't type the following atom: ATOM 26558 QG ARG 28 9.522 1.239 9.930 1.00 0.00 Didn't type the following atom: ATOM 26615 QB ARG 30 6.760 5.352 4.045 1.00 0.00 Didn't type the following atom: ATOM 26618 QH1 ARG 30 3.396 3.845 3.586 1.00 0.00 Didn't type the following atom: ATOM 26619 QH2 ARG 30 2.537 4.411 0.562 1.00 0.00 Didn't type the following atom: ATOM 26645 QG ARG 31 3.450 -0.059 5.141 1.00 0.00 Didn't type the following atom: ATOM 26646 QD ARG 31 4.914 -1.445 4.039 1.00 0.00 Didn't type the following atom: ATOM 26670 QD1 ILE 32 6.709 1.261 10.379 1.00 0.00 Didn't type the following atom: ATOM 26707 QG1 ILE 34 -0.744 3.164 3.885 1.00 0.00 Didn't type the following atom: ATOM 26708 QG2 ILE 34 0.824 5.954 3.984 1.00 0.00 Didn't type the following atom: ATOM 26709 QD1 ILE 34 1.218 2.533 4.899 1.00 0.00 Didn't type the following atom: ATOM 26720 QB ALA 35 0.297 0.750 9.052 1.00 0.00 Didn't type the following atom: ATOM 26769 QB LEU 38 -4.299 3.811 5.882 1.00 0.00 Didn't type the following atom: ATOM 26770 QD1 LEU 38 -6.389 5.823 4.342 1.00 0.00 Didn't type the following atom: ATOM 26771 QD2 LEU 38 -4.569 3.557 3.188 1.00 0.00 Didn't type the following atom: ATOM 26772 QQD LEU 38 -5.479 4.690 3.765 1.00 0.00 Didn't type the following atom: ATOM 26804 QB LEU 40 -2.982 -1.251 6.361 1.00 0.00 Didn't type the following atom: ATOM 26805 QD1 LEU 40 -4.255 -1.768 3.862 1.00 0.00 Didn't type the following atom: ATOM 26806 QD2 LEU 40 -4.403 -4.133 5.811 1.00 0.00 Didn't type the following atom: ATOM 26807 QQD LEU 40 -4.329 -2.951 4.837 1.00 0.00 Didn't type the following atom: ATOM 26865 QG ARG 43 1.181 -8.344 8.221 1.00 0.00 Didn't type the following atom: ATOM 26886 QB GLN 44 -1.747 -6.152 6.585 1.00 0.00 Didn't type the following atom: ATOM 26887 QG GLN 44 -3.458 -6.769 5.052 1.00 0.00 Didn't type the following atom: ATOM 26908 QG1 ILE 45 -0.875 -2.084 5.075 1.00 0.00 Didn't type the following atom: ATOM 26909 QG2 ILE 45 1.381 -0.938 2.840 1.00 0.00 Didn't type the following atom: ATOM 26910 QD1 ILE 45 -0.282 0.083 5.427 1.00 0.00 Didn't type the following atom: ATOM 26984 QB TRP 48 -1.859 -4.401 0.468 1.00 0.00 Didn't type the following atom: ATOM 27006 QR PHE 49 2.127 0.036 -1.253 1.00 0.00 Didn't type the following atom: ATOM 27025 QG GLN 50 5.745 -7.951 -2.554 1.00 0.00 Didn't type the following atom: ATOM 27067 QB ARG 52 -0.769 -3.050 -5.519 1.00 0.00 Didn't type the following atom: ATOM 27068 QG ARG 52 -1.342 -1.476 -7.094 1.00 0.00 Didn't type the following atom: ATOM 27096 QB ARG 53 4.341 -3.456 -5.912 1.00 0.00 Didn't type the following atom: ATOM 27099 QH1 ARG 53 5.428 -3.766 -3.337 1.00 0.00 Didn't type the following atom: ATOM 27119 QG MET 54 3.022 -9.562 -9.868 1.00 0.00 Didn't type the following atom: ATOM 27172 QB TRP 56 3.774 -2.398 -10.630 1.00 0.00 Didn't type the following atom: ATOM 27222 QB LYS 58 3.323 -8.473 -13.485 1.00 0.00 Didn't type the following atom: ATOM 27258 QB ASN 60 5.076 -0.801 -14.933 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m2.pdb ############========== now at pdbs/nmr/2hoa-m2.pdb 1648 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 1516 QE LYS 2 -3.029 -12.620 -1.735 0.00 0.00 Didn't type the following atom: ATOM 1583 QH2 ARG 5 -4.217 -11.763 -4.049 0.00 0.00 Didn't type the following atom: ATOM 1603 QE2 GLN 6 -6.526 -5.929 -2.274 0.00 0.00 Didn't type the following atom: ATOM 1640 QB TYR 8 -8.794 -3.688 1.777 1.00 0.00 Didn't type the following atom: ATOM 1641 QR TYR 8 -7.001 -6.482 2.045 1.00 0.00 Didn't type the following atom: ATOM 1726 QB GLN 12 -8.901 0.710 3.110 1.00 0.00 Didn't type the following atom: ATOM 1727 QG GLN 12 -6.485 0.331 3.035 1.00 0.00 Didn't type the following atom: ATOM 1728 QE2 GLN 12 -7.442 0.162 6.136 1.00 0.00 Didn't type the following atom: ATOM 1743 QG2 THR 13 -8.053 -0.741 -4.066 1.00 0.00 Didn't type the following atom: ATOM 1763 QB LEU 14 -9.253 5.292 -2.465 1.00 0.00 Didn't type the following atom: ATOM 1764 QD1 LEU 14 -11.527 3.510 -3.721 1.00 0.00 Didn't type the following atom: ATOM 1766 QQD LEU 14 -11.284 4.991 -4.033 1.00 0.00 Didn't type the following atom: ATOM 1783 QG GLU 15 -7.200 6.716 1.366 1.00 0.00 Didn't type the following atom: ATOM 1803 QB LEU 16 -3.477 0.884 -1.346 1.00 0.00 Didn't type the following atom: ATOM 1804 QD1 LEU 16 -3.317 -0.713 0.905 1.00 0.00 Didn't type the following atom: ATOM 1805 QD2 LEU 16 -0.925 1.272 0.807 1.00 0.00 Didn't type the following atom: ATOM 1806 QQD LEU 16 -2.121 0.280 0.856 1.00 0.00 Didn't type the following atom: ATOM 1823 QG GLU 17 -4.323 1.112 -6.847 1.00 0.00 Didn't type the following atom: ATOM 1866 QB GLU 19 -0.291 5.427 -1.186 1.00 0.00 Didn't type the following atom: ATOM 1867 QG GLU 19 2.035 6.269 -1.055 1.00 0.00 Didn't type the following atom: ATOM 1888 QB PHE 20 -0.101 2.147 -5.063 1.00 0.00 Didn't type the following atom: ATOM 1889 QR PHE 20 1.436 0.412 -7.419 1.00 0.00 Didn't type the following atom: ATOM 1971 QG ARG 24 5.075 3.116 -7.808 1.00 0.00 Didn't type the following atom: ATOM 1997 QR TYR 25 11.935 1.366 -4.250 1.00 0.00 Didn't type the following atom: ATOM 2018 QD1 LEU 26 4.017 2.607 1.225 1.00 0.00 Didn't type the following atom: ATOM 2019 QD2 LEU 26 5.392 5.396 1.049 1.00 0.00 Didn't type the following atom: ATOM 2020 QQD LEU 26 4.704 4.002 1.137 1.00 0.00 Didn't type the following atom: ATOM 2061 QG ARG 28 9.216 0.854 10.238 1.00 0.00 Didn't type the following atom: ATOM 2118 QB ARG 30 6.792 5.619 4.665 1.00 0.00 Didn't type the following atom: ATOM 2120 QD ARG 30 4.528 8.192 4.761 1.00 0.00 Didn't type the following atom: ATOM 2122 QH2 ARG 30 3.768 7.697 0.300 1.00 0.00 Didn't type the following atom: ATOM 2147 QB ARG 31 5.782 1.052 6.325 1.00 0.00 Didn't type the following atom: ATOM 2148 QG ARG 31 3.684 0.446 5.149 1.00 0.00 Didn't type the following atom: ATOM 2149 QD ARG 31 4.288 -1.641 5.829 1.00 0.00 Didn't type the following atom: ATOM 2173 QD1 ILE 32 6.405 0.719 10.585 1.00 0.00 Didn't type the following atom: ATOM 2211 QG2 ILE 34 0.955 2.954 4.842 1.00 0.00 Didn't type the following atom: ATOM 2212 QD1 ILE 34 -1.384 3.783 2.907 1.00 0.00 Didn't type the following atom: ATOM 2223 QB ALA 35 0.383 0.902 9.705 1.00 0.00 Didn't type the following atom: ATOM 2272 QB LEU 38 -4.064 3.709 5.855 1.00 0.00 Didn't type the following atom: ATOM 2273 QD1 LEU 38 -6.216 5.641 4.313 1.00 0.00 Didn't type the following atom: ATOM 2274 QD2 LEU 38 -4.552 3.287 3.162 1.00 0.00 Didn't type the following atom: ATOM 2275 QQD LEU 38 -5.384 4.464 3.738 1.00 0.00 Didn't type the following atom: ATOM 2307 QB LEU 40 -2.655 -1.375 6.296 1.00 0.00 Didn't type the following atom: ATOM 2308 QD1 LEU 40 -4.034 -0.977 3.817 1.00 0.00 Didn't type the following atom: ATOM 2309 QD2 LEU 40 -4.493 -3.711 5.151 1.00 0.00 Didn't type the following atom: ATOM 2310 QQD LEU 40 -4.264 -2.344 4.484 1.00 0.00 Didn't type the following atom: ATOM 2368 QG ARG 43 1.984 -9.406 6.102 1.00 0.00 Didn't type the following atom: ATOM 2389 QB GLN 44 -1.984 -5.729 6.281 1.00 0.00 Didn't type the following atom: ATOM 2411 QG1 ILE 45 -0.940 -1.404 4.023 1.00 0.00 Didn't type the following atom: ATOM 2412 QG2 ILE 45 2.070 -0.875 3.006 1.00 0.00 Didn't type the following atom: ATOM 2413 QD1 ILE 45 -0.199 0.279 5.410 1.00 0.00 Didn't type the following atom: ATOM 2436 QB LYS 46 4.816 -5.594 3.677 1.00 0.00 Didn't type the following atom: ATOM 2461 QG2 ILE 47 -0.585 -9.750 0.620 1.00 0.00 Didn't type the following atom: ATOM 2462 QD1 ILE 47 0.728 -10.569 3.891 1.00 0.00 Didn't type the following atom: ATOM 2487 QB TRP 48 -1.811 -4.363 0.376 1.00 0.00 Didn't type the following atom: ATOM 2509 QR PHE 49 2.583 0.092 -1.438 1.00 0.00 Didn't type the following atom: ATOM 2529 QE2 GLN 50 4.895 -8.449 0.652 1.00 0.00 Didn't type the following atom: ATOM 2570 QB ARG 52 0.053 -3.017 -5.464 1.00 0.00 Didn't type the following atom: ATOM 2571 QG ARG 52 -0.575 -1.419 -7.015 1.00 0.00 Didn't type the following atom: ATOM 2574 QH2 ARG 52 -4.568 -5.054 -5.198 1.00 0.00 Didn't type the following atom: ATOM 2600 QG ARG 53 4.914 -2.185 -6.273 1.00 0.00 Didn't type the following atom: ATOM 2601 QD ARG 53 7.138 -1.883 -6.638 1.00 0.00 Didn't type the following atom: ATOM 2622 QG MET 54 2.714 -10.292 -9.612 1.00 0.00 Didn't type the following atom: ATOM 2646 QB LYS 55 -0.663 -6.442 -10.508 1.00 0.00 Didn't type the following atom: ATOM 2647 QG LYS 55 -1.100 -5.458 -12.718 1.00 0.00 Didn't type the following atom: ATOM 2648 QD LYS 55 -2.698 -7.018 -13.041 1.00 0.00 Didn't type the following atom: ATOM 2649 QE LYS 55 -3.529 -6.188 -10.855 1.00 0.00 Didn't type the following atom: ATOM 2675 QB TRP 56 3.485 -2.688 -10.652 1.00 0.00 Didn't type the following atom: ATOM 2700 QD LYS 57 7.810 -4.290 -10.323 1.00 0.00 Didn't type the following atom: ATOM 2725 QB LYS 58 2.240 -9.010 -14.292 1.00 0.00 Didn't type the following atom: ATOM 2829 QD LYS 63 -1.697 -12.936 -12.646 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m20.pdb ############========== now at pdbs/nmr/2hoa-m20.pdb 1649 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 27556 QG2 THR 7 -6.460 -7.821 5.171 1.00 0.00 Didn't type the following atom: ATOM 27578 QB TYR 8 -8.193 -3.339 1.432 1.00 0.00 Didn't type the following atom: ATOM 27579 QR TYR 8 -6.126 -5.966 1.562 1.00 0.00 Didn't type the following atom: ATOM 27664 QB GLN 12 -8.864 0.887 2.982 1.00 0.00 Didn't type the following atom: ATOM 27665 QG GLN 12 -6.453 0.518 2.902 1.00 0.00 Didn't type the following atom: ATOM 27702 QD1 LEU 14 -11.202 2.850 -4.557 1.00 0.00 Didn't type the following atom: ATOM 27704 QQD LEU 14 -11.170 4.400 -4.738 1.00 0.00 Didn't type the following atom: ATOM 27720 QB GLU 15 -5.458 5.537 0.815 1.00 0.00 Didn't type the following atom: ATOM 27721 QG GLU 15 -7.753 6.263 0.763 1.00 0.00 Didn't type the following atom: ATOM 27741 QB LEU 16 -3.285 0.970 -1.361 1.00 0.00 Didn't type the following atom: ATOM 27742 QD1 LEU 16 -3.352 -0.466 1.046 1.00 0.00 Didn't type the following atom: ATOM 27743 QD2 LEU 16 -0.909 1.420 0.900 1.00 0.00 Didn't type the following atom: ATOM 27744 QQD LEU 16 -2.131 0.477 0.973 1.00 0.00 Didn't type the following atom: ATOM 27761 QG GLU 17 -3.987 1.048 -6.862 1.00 0.00 Didn't type the following atom: ATOM 27804 QB GLU 19 0.321 5.435 -1.181 1.00 0.00 Didn't type the following atom: ATOM 27826 QB PHE 20 0.062 2.363 -5.119 1.00 0.00 Didn't type the following atom: ATOM 27827 QR PHE 20 1.532 0.397 -7.299 1.00 0.00 Didn't type the following atom: ATOM 27882 QB ASN 23 5.304 7.660 -3.456 1.00 0.00 Didn't type the following atom: ATOM 27883 QD2 ASN 23 5.929 5.012 -1.935 1.00 0.00 Didn't type the following atom: ATOM 27911 QH1 ARG 24 3.633 2.348 -6.602 1.00 0.00 Didn't type the following atom: ATOM 27912 QH2 ARG 24 5.211 -0.363 -7.271 1.00 0.00 Didn't type the following atom: ATOM 27955 QB LEU 26 6.464 1.938 1.814 1.00 0.00 Didn't type the following atom: ATOM 27956 QD1 LEU 26 3.797 2.490 1.238 1.00 0.00 Didn't type the following atom: ATOM 27957 QD2 LEU 26 5.531 5.032 1.066 1.00 0.00 Didn't type the following atom: ATOM 27958 QQD LEU 26 4.664 3.761 1.152 1.00 0.00 Didn't type the following atom: ATOM 27999 QG ARG 28 8.946 0.030 9.815 1.00 0.00 Didn't type the following atom: ATOM 28057 QG ARG 30 5.104 6.298 3.603 1.00 0.00 Didn't type the following atom: ATOM 28085 QB ARG 31 5.969 0.830 6.366 1.00 0.00 Didn't type the following atom: ATOM 28086 QG ARG 31 3.871 -0.175 5.476 1.00 0.00 Didn't type the following atom: ATOM 28087 QD ARG 31 4.909 -2.117 6.039 1.00 0.00 Didn't type the following atom: ATOM 28109 QG1 ILE 32 5.405 0.935 11.000 1.00 0.00 Didn't type the following atom: ATOM 28128 QG GLU 33 2.307 7.542 7.102 1.00 0.00 Didn't type the following atom: ATOM 28148 QG1 ILE 34 -1.275 3.671 4.606 1.00 0.00 Didn't type the following atom: ATOM 28149 QG2 ILE 34 1.893 3.572 4.787 1.00 0.00 Didn't type the following atom: ATOM 28150 QD1 ILE 34 -0.809 4.419 2.472 1.00 0.00 Didn't type the following atom: ATOM 28161 QB ALA 35 0.427 0.630 9.749 1.00 0.00 Didn't type the following atom: ATOM 28210 QB LEU 38 -4.101 3.484 5.763 1.00 0.00 Didn't type the following atom: ATOM 28211 QD1 LEU 38 -5.852 5.716 4.093 1.00 0.00 Didn't type the following atom: ATOM 28212 QD2 LEU 38 -4.313 3.237 3.035 1.00 0.00 Didn't type the following atom: ATOM 28213 QQD LEU 38 -5.083 4.476 3.564 1.00 0.00 Didn't type the following atom: ATOM 28245 QB LEU 40 -3.027 -1.221 6.472 1.00 0.00 Didn't type the following atom: ATOM 28246 QD1 LEU 40 -4.392 -1.417 3.929 1.00 0.00 Didn't type the following atom: ATOM 28247 QD2 LEU 40 -5.015 -3.751 5.900 1.00 0.00 Didn't type the following atom: ATOM 28248 QQD LEU 40 -4.703 -2.584 4.915 1.00 0.00 Didn't type the following atom: ATOM 28327 QB GLN 44 -2.806 -5.483 5.676 1.00 0.00 Didn't type the following atom: ATOM 28349 QG1 ILE 45 -1.328 -1.056 3.958 1.00 0.00 Didn't type the following atom: ATOM 28350 QG2 ILE 45 1.856 -0.886 3.290 1.00 0.00 Didn't type the following atom: ATOM 28351 QD1 ILE 45 -0.611 0.443 5.545 1.00 0.00 Didn't type the following atom: ATOM 28398 QG1 ILE 47 1.499 -9.386 3.139 1.00 0.00 Didn't type the following atom: ATOM 28425 QB TRP 48 -1.822 -4.138 0.404 1.00 0.00 Didn't type the following atom: ATOM 28447 QR PHE 49 2.709 0.340 -1.699 1.00 0.00 Didn't type the following atom: ATOM 28465 QB GLN 50 3.567 -7.912 -1.678 1.00 0.00 Didn't type the following atom: ATOM 28508 QB ARG 52 0.162 -3.090 -5.471 1.00 0.00 Didn't type the following atom: ATOM 28509 QG ARG 52 -0.406 -1.745 -7.407 1.00 0.00 Didn't type the following atom: ATOM 28510 QD ARG 52 -2.339 -1.518 -6.067 1.00 0.00 Didn't type the following atom: ATOM 28538 QG ARG 53 5.423 -2.663 -6.360 1.00 0.00 Didn't type the following atom: ATOM 28541 QH2 ARG 53 9.401 -0.306 -3.898 1.00 0.00 Didn't type the following atom: ATOM 28613 QB TRP 56 3.570 -2.882 -10.492 1.00 0.00 Didn't type the following atom: ATOM 28637 QG LYS 57 7.096 -4.769 -10.925 1.00 0.00 Didn't type the following atom: ATOM 28700 QD2 ASN 60 5.469 -1.659 -14.467 0.00 0.00 Didn't type the following atom: ATOM 28766 QG LYS 63 10.668 -4.902 -16.393 0.00 0.00 Didn't type the following atom: ATOM 28767 QD LYS 63 9.563 -5.452 -14.273 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m3.pdb ############========== now at pdbs/nmr/2hoa-m3.pdb 1650 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 Didn't type the following atom: ATOM 2955 QG LYS 2 -13.587 -4.274 4.391 0.00 0.00 Didn't type the following atom: ATOM 2957 QE LYS 2 -11.748 -2.939 5.757 0.00 0.00 Didn't type the following atom: ATOM 2984 QG ARG 3 -15.409 -6.227 0.091 0.00 0.00 Didn't type the following atom: ATOM 2985 QD ARG 3 -14.852 -4.803 1.974 0.00 0.00 Didn't type the following atom: ATOM 2986 QH1 ARG 3 -12.125 -5.310 -0.151 0.00 0.00 Didn't type the following atom: ATOM 3059 QG2 THR 7 -6.162 -8.789 3.329 1.00 0.00 Didn't type the following atom: ATOM 3081 QB TYR 8 -8.365 -3.448 0.927 1.00 0.00 Didn't type the following atom: ATOM 3082 QR TYR 8 -5.579 -5.210 1.419 1.00 0.00 Didn't type the following atom: ATOM 3123 QG ARG 10 -13.511 2.645 -2.532 1.00 0.00 Didn't type the following atom: ATOM 3167 QB GLN 12 -8.779 1.067 3.098 1.00 0.00 Didn't type the following atom: ATOM 3168 QG GLN 12 -6.412 0.492 2.782 1.00 0.00 Didn't type the following atom: ATOM 3169 QE2 GLN 12 -8.075 -1.344 4.969 1.00 0.00 Didn't type the following atom: ATOM 3184 QG2 THR 13 -7.488 -1.242 -3.738 1.00 0.00 Didn't type the following atom: ATOM 3204 QB LEU 14 -9.302 5.442 -2.621 1.00 0.00 Didn't type the following atom: ATOM 3223 QB GLU 15 -5.065 5.592 0.866 1.00 0.00 Didn't type the following atom: ATOM 3244 QB LEU 16 -3.621 0.823 -1.481 1.00 0.00 Didn't type the following atom: ATOM 3245 QD1 LEU 16 -3.454 -0.883 0.756 1.00 0.00 Didn't type the following atom: ATOM 3246 QD2 LEU 16 -1.217 1.218 0.751 1.00 0.00 Didn't type the following atom: ATOM 3247 QQD LEU 16 -2.335 0.167 0.754 1.00 0.00 Didn't type the following atom: ATOM 3264 QG GLU 17 -4.266 1.420 -7.294 1.00 0.00 Didn't type the following atom: ATOM 3307 QB GLU 19 0.346 4.890 -1.481 1.00 0.00 Didn't type the following atom: ATOM 3329 QB PHE 20 0.303 1.985 -5.257 1.00 0.00 Didn't type the following atom: ATOM 3330 QR PHE 20 2.460 0.433 -7.259 1.00 0.00 Didn't type the following atom: ATOM 3413 QD ARG 24 6.641 0.787 -9.201 1.00 0.00 Didn't type the following atom: ATOM 3458 QB LEU 26 6.345 3.037 2.402 1.00 0.00 Didn't type the following atom: ATOM 3459 QD1 LEU 26 3.920 2.211 1.115 1.00 0.00 Didn't type the following atom: ATOM 3460 QD2 LEU 26 4.594 5.209 0.762 1.00 0.00 Didn't type the following atom: ATOM 3461 QQD LEU 26 4.257 3.710 0.939 1.00 0.00 Didn't type the following atom: ATOM 3502 QG ARG 28 9.481 0.860 10.098 1.00 0.00 Didn't type the following atom: ATOM 3560 QG ARG 30 4.907 6.287 3.685 1.00 0.00 Didn't type the following atom: ATOM 3588 QB ARG 31 6.016 0.782 6.342 1.00 0.00 Didn't type the following atom: ATOM 3589 QG ARG 31 4.013 -0.244 5.266 1.00 0.00 Didn't type the following atom: ATOM 3590 QD ARG 31 5.119 -2.163 5.652 1.00 0.00 Didn't type the following atom: ATOM 3614 QD1 ILE 32 6.774 0.615 10.417 1.00 0.00 Didn't type the following atom: ATOM 3652 QG2 ILE 34 1.461 3.042 5.042 1.00 0.00 Didn't type the following atom: ATOM 3653 QD1 ILE 34 -1.378 3.610 3.613 1.00 0.00 Didn't type the following atom: ATOM 3664 QB ALA 35 0.230 0.467 9.664 1.00 0.00 Didn't type the following atom: ATOM 3713 QB LEU 38 -4.144 3.427 5.742 1.00 0.00 Didn't type the following atom: ATOM 3714 QD1 LEU 38 -6.173 5.567 4.153 1.00 0.00 Didn't type the following atom: ATOM 3715 QD2 LEU 38 -4.204 3.505 3.022 1.00 0.00 Didn't type the following atom: ATOM 3716 QQD LEU 38 -5.188 4.536 3.587 1.00 0.00 Didn't type the following atom: ATOM 3748 QB LEU 40 -3.015 -1.765 6.421 1.00 0.00 Didn't type the following atom: ATOM 3749 QD1 LEU 40 -4.364 -1.787 3.992 1.00 0.00 Didn't type the following atom: ATOM 3750 QD2 LEU 40 -5.245 -4.109 5.860 1.00 0.00 Didn't type the following atom: ATOM 3751 QQD LEU 40 -4.804 -2.948 4.926 1.00 0.00 Didn't type the following atom: ATOM 3809 QG ARG 43 1.669 -9.457 6.093 1.00 0.00 Didn't type the following atom: ATOM 3830 QB GLN 44 -2.379 -5.580 5.816 1.00 0.00 Didn't type the following atom: ATOM 3852 QG1 ILE 45 -1.241 -1.554 4.854 1.00 0.00 Didn't type the following atom: ATOM 3853 QG2 ILE 45 1.445 -0.531 3.052 1.00 0.00 Didn't type the following atom: ATOM 3854 QD1 ILE 45 -0.627 0.595 5.287 1.00 0.00 Didn't type the following atom: ATOM 3877 QB LYS 46 4.567 -5.287 3.759 1.00 0.00 Didn't type the following atom: ATOM 3879 QD LYS 46 6.045 -7.498 1.854 1.00 0.00 Didn't type the following atom: ATOM 3928 QB TRP 48 -1.940 -4.176 0.279 1.00 0.00 Didn't type the following atom: ATOM 3950 QR PHE 49 2.117 0.390 -1.163 1.00 0.00 Didn't type the following atom: ATOM 4011 QB ARG 52 -0.378 -2.770 -5.456 1.00 0.00 Didn't type the following atom: ATOM 4012 QG ARG 52 -0.391 -1.140 -7.131 1.00 0.00 Didn't type the following atom: ATOM 4043 QH1 ARG 53 9.153 -0.395 -6.073 1.00 0.00 Didn't type the following atom: ATOM 4063 QG MET 54 2.819 -10.066 -9.536 1.00 0.00 Didn't type the following atom: ATOM 4087 QB LYS 55 -0.645 -6.451 -10.495 1.00 0.00 Didn't type the following atom: ATOM 4116 QB TRP 56 4.004 -2.977 -10.871 1.00 0.00 Didn't type the following atom: ATOM 4141 QD LYS 57 7.558 -4.091 -12.001 1.00 0.00 Didn't type the following atom: ATOM 4245 QG2 THR 62 5.775 -5.589 -19.621 0.00 0.00 Didn't type the following atom: ATOM 4269 QG LYS 63 4.775 -8.658 -19.090 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m4.pdb ############========== now at pdbs/nmr/2hoa-m4.pdb 1651 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 4370 QD ARG 1 -3.694 -10.485 11.348 0.00 0.00 Didn't type the following atom: ATOM 4426 QD ARG 3 -5.847 -14.970 9.224 0.00 0.00 Didn't type the following atom: ATOM 4523 QR TYR 8 -6.141 -6.448 1.234 1.00 0.00 Didn't type the following atom: ATOM 4608 QB GLN 12 -9.068 0.071 2.416 1.00 0.00 Didn't type the following atom: ATOM 4609 QG GLN 12 -6.639 -0.141 2.584 1.00 0.00 Didn't type the following atom: ATOM 4610 QE2 GLN 12 -6.831 -3.159 3.200 1.00 0.00 Didn't type the following atom: ATOM 4646 QD1 LEU 14 -11.029 2.547 -5.041 1.00 0.00 Didn't type the following atom: ATOM 4648 QQD LEU 14 -11.092 4.100 -5.110 1.00 0.00 Didn't type the following atom: ATOM 4664 QB GLU 15 -5.669 5.190 0.763 1.00 0.00 Didn't type the following atom: ATOM 4665 QG GLU 15 -7.993 5.878 0.565 1.00 0.00 Didn't type the following atom: ATOM 4685 QB LEU 16 -3.303 0.795 -1.426 1.00 0.00 Didn't type the following atom: ATOM 4686 QD1 LEU 16 -3.665 -0.591 1.020 1.00 0.00 Didn't type the following atom: ATOM 4687 QD2 LEU 16 -1.116 1.139 0.999 1.00 0.00 Didn't type the following atom: ATOM 4688 QQD LEU 16 -2.390 0.274 1.010 1.00 0.00 Didn't type the following atom: ATOM 4705 QG GLU 17 -3.606 1.022 -6.768 1.00 0.00 Didn't type the following atom: ATOM 4749 QG GLU 19 1.099 4.460 -1.127 1.00 0.00 Didn't type the following atom: ATOM 4770 QB PHE 20 0.416 2.294 -4.780 1.00 0.00 Didn't type the following atom: ATOM 4771 QR PHE 20 2.421 0.510 -6.728 1.00 0.00 Didn't type the following atom: ATOM 4826 QB ASN 23 6.358 5.821 -2.608 1.00 0.00 Didn't type the following atom: ATOM 4827 QD2 ASN 23 4.476 7.979 -1.314 1.00 0.00 Didn't type the following atom: ATOM 4900 QD1 LEU 26 3.954 2.716 1.327 1.00 0.00 Didn't type the following atom: ATOM 4901 QD2 LEU 26 5.591 5.247 0.692 1.00 0.00 Didn't type the following atom: ATOM 4902 QQD LEU 26 4.773 3.982 1.010 1.00 0.00 Didn't type the following atom: ATOM 5000 QB ARG 30 6.663 5.185 4.234 1.00 0.00 Didn't type the following atom: ATOM 5029 QB ARG 31 6.000 0.861 6.514 1.00 0.00 Didn't type the following atom: ATOM 5030 QG ARG 31 3.852 -0.004 5.616 1.00 0.00 Didn't type the following atom: ATOM 5031 QD ARG 31 4.806 -1.981 6.206 1.00 0.00 Didn't type the following atom: ATOM 5055 QD1 ILE 32 6.177 0.859 10.878 1.00 0.00 Didn't type the following atom: ATOM 5092 QG1 ILE 34 -0.557 2.934 4.049 1.00 0.00 Didn't type the following atom: ATOM 5093 QG2 ILE 34 2.169 3.539 4.660 1.00 0.00 Didn't type the following atom: ATOM 5094 QD1 ILE 34 -1.582 4.490 2.701 1.00 0.00 Didn't type the following atom: ATOM 5105 QB ALA 35 0.595 1.002 9.595 1.00 0.00 Didn't type the following atom: ATOM 5154 QB LEU 38 -4.117 3.299 5.594 1.00 0.00 Didn't type the following atom: ATOM 5155 QD1 LEU 38 -6.243 5.175 3.901 1.00 0.00 Didn't type the following atom: ATOM 5156 QD2 LEU 38 -4.708 2.636 2.986 1.00 0.00 Didn't type the following atom: ATOM 5157 QQD LEU 38 -5.475 3.906 3.443 1.00 0.00 Didn't type the following atom: ATOM 5189 QB LEU 40 -2.899 -1.105 6.877 1.00 0.00 Didn't type the following atom: ATOM 5190 QD1 LEU 40 -4.427 -0.784 4.519 1.00 0.00 Didn't type the following atom: ATOM 5191 QD2 LEU 40 -5.007 -3.423 6.108 1.00 0.00 Didn't type the following atom: ATOM 5192 QQD LEU 40 -4.717 -2.104 5.314 1.00 0.00 Didn't type the following atom: ATOM 5224 QG GLU 42 4.786 -1.684 9.664 1.00 0.00 Didn't type the following atom: ATOM 5271 QB GLN 44 -2.665 -5.211 5.903 1.00 0.00 Didn't type the following atom: ATOM 5293 QG1 ILE 45 -1.162 -1.096 4.314 1.00 0.00 Didn't type the following atom: ATOM 5294 QG2 ILE 45 2.000 -0.732 3.501 1.00 0.00 Didn't type the following atom: ATOM 5295 QD1 ILE 45 -0.398 0.592 5.671 1.00 0.00 Didn't type the following atom: ATOM 5318 QB LYS 46 4.280 -5.638 4.120 1.00 0.00 Didn't type the following atom: ATOM 5344 QD1 ILE 47 0.387 -10.326 4.242 1.00 0.00 Didn't type the following atom: ATOM 5369 QB TRP 48 -1.971 -4.142 0.591 1.00 0.00 Didn't type the following atom: ATOM 5391 QR PHE 49 2.364 0.269 -1.160 1.00 0.00 Didn't type the following atom: ATOM 5452 QB ARG 52 -0.216 -2.786 -5.348 1.00 0.00 Didn't type the following atom: ATOM 5453 QG ARG 52 -1.913 -1.675 -6.253 1.00 0.00 Didn't type the following atom: ATOM 5454 QD ARG 52 -1.488 -2.655 -8.458 1.00 0.00 Didn't type the following atom: ATOM 5529 QG LYS 55 -1.493 -5.600 -12.435 1.00 0.00 Didn't type the following atom: ATOM 5557 QB TRP 56 2.950 -2.286 -10.199 1.00 0.00 Didn't type the following atom: ATOM 5607 QB LYS 58 2.498 -8.608 -13.511 1.00 0.00 Didn't type the following atom: ATOM 5608 QG LYS 58 1.444 -9.283 -15.626 1.00 0.00 Didn't type the following atom: ATOM 5628 QG GLU 59 -0.300 -5.711 -16.166 1.00 0.00 Didn't type the following atom: ATOM 5712 QE LYS 63 -0.334 -7.511 -18.116 0.00 0.00 Didn't type the following atom: ATOM 5753 QB PRO 66 6.006 -8.815 -13.325 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m5.pdb ############========== now at pdbs/nmr/2hoa-m5.pdb 1652 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 5924 QB GLN 6 -7.566 -7.709 8.735 0.00 0.00 Didn't type the following atom: ATOM 5963 QB TYR 8 -8.635 -3.382 1.361 1.00 0.00 Didn't type the following atom: ATOM 5964 QR TYR 8 -6.566 -5.921 1.859 1.00 0.00 Didn't type the following atom: ATOM 6049 QB GLN 12 -8.976 0.893 3.186 1.00 0.00 Didn't type the following atom: ATOM 6050 QG GLN 12 -6.596 0.336 2.918 1.00 0.00 Didn't type the following atom: ATOM 6086 QB LEU 14 -9.393 5.395 -2.491 1.00 0.00 Didn't type the following atom: ATOM 6105 QB GLU 15 -5.320 5.326 1.082 1.00 0.00 Didn't type the following atom: ATOM 6106 QG GLU 15 -7.500 6.429 0.935 1.00 0.00 Didn't type the following atom: ATOM 6126 QB LEU 16 -3.798 0.644 -1.617 1.00 0.00 Didn't type the following atom: ATOM 6127 QD1 LEU 16 -3.776 -1.076 0.605 1.00 0.00 Didn't type the following atom: ATOM 6128 QD2 LEU 16 -1.338 0.783 0.632 1.00 0.00 Didn't type the following atom: ATOM 6129 QQD LEU 16 -2.557 -0.147 0.618 1.00 0.00 Didn't type the following atom: ATOM 6146 QG GLU 17 -4.709 1.258 -6.896 1.00 0.00 Didn't type the following atom: ATOM 6189 QB GLU 19 0.096 4.651 -1.335 1.00 0.00 Didn't type the following atom: ATOM 6211 QB PHE 20 0.026 2.027 -5.542 1.00 0.00 Didn't type the following atom: ATOM 6212 QR PHE 20 2.197 0.373 -7.402 1.00 0.00 Didn't type the following atom: ATOM 6251 QB PHE 22 1.152 9.022 -4.581 1.00 0.00 Didn't type the following atom: ATOM 6252 QR PHE 22 3.382 10.875 -3.025 1.00 0.00 Didn't type the following atom: ATOM 6267 QB ASN 23 5.144 6.657 -2.717 1.00 0.00 Didn't type the following atom: ATOM 6296 QH1 ARG 24 5.442 -0.213 -8.759 1.00 0.00 Didn't type the following atom: ATOM 6340 QB LEU 26 6.269 2.189 1.877 1.00 0.00 Didn't type the following atom: ATOM 6341 QD1 LEU 26 3.625 2.005 1.253 1.00 0.00 Didn't type the following atom: ATOM 6342 QD2 LEU 26 4.681 4.826 0.596 1.00 0.00 Didn't type the following atom: ATOM 6343 QQD LEU 26 4.153 3.415 0.924 1.00 0.00 Didn't type the following atom: ATOM 6384 QG ARG 28 9.336 1.323 10.232 1.00 0.00 Didn't type the following atom: ATOM 6442 QG ARG 30 4.780 6.183 3.286 1.00 0.00 Didn't type the following atom: ATOM 6471 QG ARG 31 3.770 -0.372 5.802 1.00 0.00 Didn't type the following atom: ATOM 6472 QD ARG 31 5.141 -2.207 5.691 1.00 0.00 Didn't type the following atom: ATOM 6473 QH1 ARG 31 4.339 -1.612 2.376 1.00 0.00 Didn't type the following atom: ATOM 6495 QG2 ILE 32 3.757 3.906 12.653 1.00 0.00 Didn't type the following atom: ATOM 6496 QD1 ILE 32 6.544 0.917 10.638 1.00 0.00 Didn't type the following atom: ATOM 6513 QG GLU 33 3.402 7.815 6.857 1.00 0.00 Didn't type the following atom: ATOM 6534 QG2 ILE 34 1.259 2.764 5.037 1.00 0.00 Didn't type the following atom: ATOM 6535 QD1 ILE 34 -1.665 3.371 3.593 1.00 0.00 Didn't type the following atom: ATOM 6546 QB ALA 35 0.207 0.628 9.390 1.00 0.00 Didn't type the following atom: ATOM 6595 QB LEU 38 -4.038 3.637 5.858 1.00 0.00 Didn't type the following atom: ATOM 6596 QD1 LEU 38 -6.515 5.189 4.345 1.00 0.00 Didn't type the following atom: ATOM 6597 QD2 LEU 38 -4.376 3.243 3.205 1.00 0.00 Didn't type the following atom: ATOM 6598 QQD LEU 38 -5.445 4.216 3.775 1.00 0.00 Didn't type the following atom: ATOM 6630 QB LEU 40 -2.918 -1.268 6.820 1.00 0.00 Didn't type the following atom: ATOM 6631 QD1 LEU 40 -4.202 -1.524 4.315 1.00 0.00 Didn't type the following atom: ATOM 6632 QD2 LEU 40 -4.687 -3.975 6.140 1.00 0.00 Didn't type the following atom: ATOM 6633 QQD LEU 40 -4.444 -2.749 5.228 1.00 0.00 Didn't type the following atom: ATOM 6691 QG ARG 43 3.308 -8.017 8.692 1.00 0.00 Didn't type the following atom: ATOM 6712 QB GLN 44 -2.448 -5.728 5.638 1.00 0.00 Didn't type the following atom: ATOM 6713 QG GLN 44 -2.746 -7.591 6.987 1.00 0.00 Didn't type the following atom: ATOM 6734 QG1 ILE 45 -0.871 -1.869 5.080 1.00 0.00 Didn't type the following atom: ATOM 6735 QG2 ILE 45 1.502 -0.781 2.866 1.00 0.00 Didn't type the following atom: ATOM 6736 QD1 ILE 45 -0.289 0.319 5.260 1.00 0.00 Didn't type the following atom: ATOM 6783 QG1 ILE 47 1.076 -9.277 2.962 1.00 0.00 Didn't type the following atom: ATOM 6784 QG2 ILE 47 -1.029 -9.832 0.227 1.00 0.00 Didn't type the following atom: ATOM 6810 QB TRP 48 -2.227 -4.250 0.166 1.00 0.00 Didn't type the following atom: ATOM 6832 QR PHE 49 2.113 0.200 -1.316 1.00 0.00 Didn't type the following atom: ATOM 6893 QB ARG 52 -0.034 -2.681 -5.840 1.00 0.00 Didn't type the following atom: ATOM 6894 QG ARG 52 -0.180 -0.972 -7.369 1.00 0.00 Didn't type the following atom: ATOM 6923 QG ARG 53 5.949 -2.482 -7.239 1.00 0.00 Didn't type the following atom: ATOM 6970 QG LYS 55 0.296 -4.253 -12.879 1.00 0.00 Didn't type the following atom: ATOM 6998 QB TRP 56 4.307 -2.643 -10.619 1.00 0.00 Didn't type the following atom: ATOM 7023 QD LYS 57 8.199 -5.078 -9.602 1.00 0.00 Didn't type the following atom: ATOM 7085 QD2 ASN 60 5.244 -1.714 -14.700 0.00 0.00 Didn't type the following atom: ATOM 7108 QB LYS 61 9.340 -6.101 -15.255 0.00 0.00 Didn't type the following atom: ATOM 7151 QG LYS 63 7.871 -8.593 -19.710 0.00 0.00 Didn't type the following atom: ATOM 7178 QB GLU 65 4.147 -4.990 -19.858 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m6.pdb ############========== now at pdbs/nmr/2hoa-m6.pdb 1653 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 7251 QG ARG 1 -16.445 -21.141 1.287 0.00 0.00 Didn't type the following atom: ATOM 7278 QG LYS 2 -12.772 -18.881 1.836 0.00 0.00 Didn't type the following atom: ATOM 7404 QB TYR 8 -8.933 -3.677 1.345 1.00 0.00 Didn't type the following atom: ATOM 7405 QR TYR 8 -6.996 -6.311 1.959 1.00 0.00 Didn't type the following atom: ATOM 7490 QB GLN 12 -9.175 0.701 2.986 1.00 0.00 Didn't type the following atom: ATOM 7491 QG GLN 12 -6.745 0.686 3.185 1.00 0.00 Didn't type the following atom: ATOM 7507 QG2 THR 13 -7.680 -1.527 -3.471 1.00 0.00 Didn't type the following atom: ATOM 7546 QB GLU 15 -5.636 5.335 1.068 1.00 0.00 Didn't type the following atom: ATOM 7567 QB LEU 16 -3.897 0.797 -1.543 1.00 0.00 Didn't type the following atom: ATOM 7568 QD1 LEU 16 -3.707 -0.791 0.764 1.00 0.00 Didn't type the following atom: ATOM 7569 QD2 LEU 16 -1.342 1.224 0.560 1.00 0.00 Didn't type the following atom: ATOM 7570 QQD LEU 16 -2.524 0.217 0.662 1.00 0.00 Didn't type the following atom: ATOM 7587 QG GLU 17 -5.160 1.525 -7.351 1.00 0.00 Didn't type the following atom: ATOM 7630 QB GLU 19 -1.001 5.350 -1.327 1.00 0.00 Didn't type the following atom: ATOM 7631 QG GLU 19 1.479 5.518 -1.469 1.00 0.00 Didn't type the following atom: ATOM 7652 QB PHE 20 -0.093 2.201 -5.454 1.00 0.00 Didn't type the following atom: ATOM 7653 QR PHE 20 2.194 0.581 -7.225 1.00 0.00 Didn't type the following atom: ATOM 7708 QB ASN 23 5.103 7.626 -3.038 1.00 0.00 Didn't type the following atom: ATOM 7737 QH1 ARG 24 5.744 -0.288 -8.931 1.00 0.00 Didn't type the following atom: ATOM 7782 QD1 LEU 26 3.745 1.212 1.860 1.00 0.00 Didn't type the following atom: ATOM 7783 QD2 LEU 26 4.700 3.766 0.388 1.00 0.00 Didn't type the following atom: ATOM 7784 QQD LEU 26 4.222 2.489 1.124 1.00 0.00 Didn't type the following atom: ATOM 7825 QG ARG 28 10.217 0.881 9.559 1.00 0.00 Didn't type the following atom: ATOM 7855 QD ARG 29 7.226 7.079 10.279 1.00 0.00 Didn't type the following atom: ATOM 7882 QB ARG 30 7.279 5.717 4.220 1.00 0.00 Didn't type the following atom: ATOM 7884 QD ARG 30 4.295 6.831 4.675 1.00 0.00 Didn't type the following atom: ATOM 7885 QH1 ARG 30 4.069 5.714 1.576 1.00 0.00 Didn't type the following atom: ATOM 7911 QB ARG 31 6.244 0.992 5.488 1.00 0.00 Didn't type the following atom: ATOM 7912 QG ARG 31 4.069 -0.153 5.295 1.00 0.00 Didn't type the following atom: ATOM 7914 QH1 ARG 31 5.324 -3.735 6.391 1.00 0.00 Didn't type the following atom: ATOM 7937 QD1 ILE 32 6.937 0.296 9.996 1.00 0.00 Didn't type the following atom: ATOM 7974 QG1 ILE 34 -1.189 4.826 4.886 1.00 0.00 Didn't type the following atom: ATOM 7975 QG2 ILE 34 1.696 3.280 5.034 1.00 0.00 Didn't type the following atom: ATOM 7976 QD1 ILE 34 -0.409 4.785 2.734 1.00 0.00 Didn't type the following atom: ATOM 7987 QB ALA 35 1.040 0.624 9.691 1.00 0.00 Didn't type the following atom: ATOM 8036 QB LEU 38 -3.759 3.177 6.178 1.00 0.00 Didn't type the following atom: ATOM 8037 QD1 LEU 38 -5.321 5.470 4.451 1.00 0.00 Didn't type the following atom: ATOM 8038 QD2 LEU 38 -4.179 2.767 3.464 1.00 0.00 Didn't type the following atom: ATOM 8039 QQD LEU 38 -4.750 4.118 3.957 1.00 0.00 Didn't type the following atom: ATOM 8071 QB LEU 40 -2.763 -1.371 6.897 1.00 0.00 Didn't type the following atom: ATOM 8072 QD1 LEU 40 -4.151 -1.223 4.477 1.00 0.00 Didn't type the following atom: ATOM 8074 QQD LEU 40 -4.693 -2.359 5.435 1.00 0.00 Didn't type the following atom: ATOM 8132 QG ARG 43 0.865 -9.390 5.902 1.00 0.00 Didn't type the following atom: ATOM 8153 QB GLN 44 -2.475 -4.856 5.992 1.00 0.00 Didn't type the following atom: ATOM 8175 QG1 ILE 45 -0.051 -0.980 5.732 1.00 0.00 Didn't type the following atom: ATOM 8176 QG2 ILE 45 1.914 -0.558 2.985 1.00 0.00 Didn't type the following atom: ATOM 8177 QD1 ILE 45 -0.857 0.518 4.165 1.00 0.00 Didn't type the following atom: ATOM 8200 QB LYS 46 4.521 -5.476 3.750 1.00 0.00 Didn't type the following atom: ATOM 8225 QG2 ILE 47 -1.361 -9.068 0.832 1.00 0.00 Didn't type the following atom: ATOM 8251 QB TRP 48 -2.069 -4.003 0.231 1.00 0.00 Didn't type the following atom: ATOM 8273 QR PHE 49 2.563 0.237 -1.405 1.00 0.00 Didn't type the following atom: ATOM 8334 QB ARG 52 -0.092 -2.859 -5.570 1.00 0.00 Didn't type the following atom: ATOM 8335 QG ARG 52 -0.285 -1.192 -7.126 1.00 0.00 Didn't type the following atom: ATOM 8363 QB ARG 53 4.837 -3.876 -5.729 1.00 0.00 Didn't type the following atom: ATOM 8364 QG ARG 53 6.642 -3.781 -7.412 1.00 0.00 Didn't type the following atom: ATOM 8367 QH2 ARG 53 8.684 0.419 -5.031 1.00 0.00 Didn't type the following atom: ATOM 8439 QB TRP 56 4.209 -2.512 -10.436 1.00 0.00 Didn't type the following atom: ATOM 8464 QD LYS 57 8.460 -4.491 -9.513 1.00 0.00 Didn't type the following atom: ATOM 8526 QD2 ASN 60 5.022 -1.725 -14.743 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m7.pdb ############========== now at pdbs/nmr/2hoa-m7.pdb 1654 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 8846 QR TYR 8 -5.799 -6.011 1.655 1.00 0.00 Didn't type the following atom: ATOM 8931 QB GLN 12 -9.057 0.371 2.757 1.00 0.00 Didn't type the following atom: ATOM 8932 QG GLN 12 -6.636 0.397 3.087 1.00 0.00 Didn't type the following atom: ATOM 8968 QB LEU 14 -9.364 5.191 -2.623 1.00 0.00 Didn't type the following atom: ATOM 8969 QD1 LEU 14 -11.444 3.394 -4.185 1.00 0.00 Didn't type the following atom: ATOM 8971 QQD LEU 14 -11.250 4.929 -4.323 1.00 0.00 Didn't type the following atom: ATOM 8987 QB GLU 15 -5.293 5.650 0.995 1.00 0.00 Didn't type the following atom: ATOM 9008 QB LEU 16 -3.376 0.870 -1.238 1.00 0.00 Didn't type the following atom: ATOM 9009 QD1 LEU 16 -3.167 -0.747 0.997 1.00 0.00 Didn't type the following atom: ATOM 9010 QD2 LEU 16 -1.028 1.505 1.148 1.00 0.00 Didn't type the following atom: ATOM 9011 QQD LEU 16 -2.098 0.379 1.072 1.00 0.00 Didn't type the following atom: ATOM 9071 QB GLU 19 0.530 4.812 -1.170 1.00 0.00 Didn't type the following atom: ATOM 9093 QB PHE 20 0.089 2.071 -5.154 1.00 0.00 Didn't type the following atom: ATOM 9094 QR PHE 20 2.152 0.356 -7.124 1.00 0.00 Didn't type the following atom: ATOM 9133 QB PHE 22 1.537 9.006 -4.482 1.00 0.00 Didn't type the following atom: ATOM 9134 QR PHE 22 3.956 10.703 -2.981 1.00 0.00 Didn't type the following atom: ATOM 9149 QB ASN 23 5.688 6.553 -2.736 1.00 0.00 Didn't type the following atom: ATOM 9176 QG ARG 24 7.267 0.748 -6.916 1.00 0.00 Didn't type the following atom: ATOM 9222 QB LEU 26 6.069 3.065 2.186 1.00 0.00 Didn't type the following atom: ATOM 9223 QD1 LEU 26 3.585 3.355 1.065 1.00 0.00 Didn't type the following atom: ATOM 9224 QD2 LEU 26 5.300 5.738 0.223 1.00 0.00 Didn't type the following atom: ATOM 9225 QQD LEU 26 4.442 4.546 0.644 1.00 0.00 Didn't type the following atom: ATOM 9266 QG ARG 28 8.747 1.197 10.209 1.00 0.00 Didn't type the following atom: ATOM 9324 QG ARG 30 5.783 6.530 2.986 1.00 0.00 Didn't type the following atom: ATOM 9353 QG ARG 31 3.407 0.448 4.603 1.00 0.00 Didn't type the following atom: ATOM 9354 QD ARG 31 3.877 -1.598 5.472 1.00 0.00 Didn't type the following atom: ATOM 9395 QG GLU 33 3.299 8.202 6.795 1.00 0.00 Didn't type the following atom: ATOM 9415 QG1 ILE 34 -0.962 3.862 3.865 1.00 0.00 Didn't type the following atom: ATOM 9416 QG2 ILE 34 1.966 5.176 4.435 1.00 0.00 Didn't type the following atom: ATOM 9417 QD1 ILE 34 0.482 2.242 4.521 1.00 0.00 Didn't type the following atom: ATOM 9428 QB ALA 35 0.451 0.833 9.200 1.00 0.00 Didn't type the following atom: ATOM 9477 QB LEU 38 -4.227 3.645 5.775 1.00 0.00 Didn't type the following atom: ATOM 9478 QD1 LEU 38 -6.073 5.887 4.269 1.00 0.00 Didn't type the following atom: ATOM 9479 QD2 LEU 38 -4.807 3.262 3.111 1.00 0.00 Didn't type the following atom: ATOM 9480 QQD LEU 38 -5.440 4.575 3.690 1.00 0.00 Didn't type the following atom: ATOM 9512 QB LEU 40 -2.954 -1.402 6.462 1.00 0.00 Didn't type the following atom: ATOM 9513 QD1 LEU 40 -4.298 -1.034 4.010 1.00 0.00 Didn't type the following atom: ATOM 9514 QD2 LEU 40 -5.078 -3.671 5.611 1.00 0.00 Didn't type the following atom: ATOM 9515 QQD LEU 40 -4.688 -2.352 4.810 1.00 0.00 Didn't type the following atom: ATOM 9573 QG ARG 43 0.398 -8.003 8.286 1.00 0.00 Didn't type the following atom: ATOM 9594 QB GLN 44 -2.250 -5.728 6.394 1.00 0.00 Didn't type the following atom: ATOM 9616 QG1 ILE 45 -0.975 -2.207 5.369 1.00 0.00 Didn't type the following atom: ATOM 9617 QG2 ILE 45 0.780 -0.818 2.822 1.00 0.00 Didn't type the following atom: ATOM 9618 QD1 ILE 45 -0.561 0.005 5.666 1.00 0.00 Didn't type the following atom: ATOM 9692 QB TRP 48 -1.950 -4.349 0.400 1.00 0.00 Didn't type the following atom: ATOM 9714 QR PHE 49 2.585 -0.236 -0.860 1.00 0.00 Didn't type the following atom: ATOM 9775 QB ARG 52 0.148 -2.965 -5.409 1.00 0.00 Didn't type the following atom: ATOM 9806 QD ARG 53 6.233 -1.546 -6.749 1.00 0.00 Didn't type the following atom: ATOM 9827 QG MET 54 1.777 -9.605 -9.852 1.00 0.00 Didn't type the following atom: ATOM 9852 QG LYS 55 -1.590 -5.739 -12.574 1.00 0.00 Didn't type the following atom: ATOM 9880 QB TRP 56 4.081 -2.857 -10.549 1.00 0.00 Didn't type the following atom: ATOM 10032 QB LYS 63 1.209 -8.154 -20.901 0.00 0.00 Didn't type the following atom: ATOM 10035 QE LYS 63 0.993 -10.565 -19.232 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m8.pdb ############========== now at pdbs/nmr/2hoa-m8.pdb 1655 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 10133 QG ARG 1 -13.932 -12.693 -3.907 0.00 0.00 Didn't type the following atom: ATOM 10134 QD ARG 1 -15.321 -12.122 -1.914 0.00 0.00 Didn't type the following atom: ATOM 10286 QB TYR 8 -9.154 -3.693 1.140 1.00 0.00 Didn't type the following atom: ATOM 10287 QR TYR 8 -6.960 -6.170 1.313 1.00 0.00 Didn't type the following atom: ATOM 10373 QG GLN 12 -6.601 -0.233 2.395 1.00 0.00 Didn't type the following atom: ATOM 10389 QG2 THR 13 -7.803 -1.033 -4.011 1.00 0.00 Didn't type the following atom: ATOM 10409 QB LEU 14 -9.358 5.546 -1.942 1.00 0.00 Didn't type the following atom: ATOM 10410 QD1 LEU 14 -11.452 4.154 -3.832 1.00 0.00 Didn't type the following atom: ATOM 10412 QQD LEU 14 -11.175 5.686 -3.742 1.00 0.00 Didn't type the following atom: ATOM 10428 QB GLU 15 -5.132 5.081 1.569 1.00 0.00 Didn't type the following atom: ATOM 10449 QB LEU 16 -3.726 0.573 -1.384 1.00 0.00 Didn't type the following atom: ATOM 10450 QD1 LEU 16 -3.603 -1.296 0.667 1.00 0.00 Didn't type the following atom: ATOM 10451 QD2 LEU 16 -1.398 0.807 1.148 1.00 0.00 Didn't type the following atom: ATOM 10452 QQD LEU 16 -2.500 -0.245 0.908 1.00 0.00 Didn't type the following atom: ATOM 10469 QG GLU 17 -3.679 1.375 -6.992 1.00 0.00 Didn't type the following atom: ATOM 10492 QB LYS 18 -4.342 7.416 -3.062 1.00 0.00 Didn't type the following atom: ATOM 10512 QB GLU 19 0.398 4.965 -0.876 1.00 0.00 Didn't type the following atom: ATOM 10513 QG GLU 19 1.609 6.685 0.097 1.00 0.00 Didn't type the following atom: ATOM 10534 QB PHE 20 -0.196 2.127 -5.220 1.00 0.00 Didn't type the following atom: ATOM 10535 QR PHE 20 1.077 0.654 -7.864 1.00 0.00 Didn't type the following atom: ATOM 10574 QB PHE 22 1.582 8.870 -4.196 1.00 0.00 Didn't type the following atom: ATOM 10575 QR PHE 22 4.342 10.335 -3.144 1.00 0.00 Didn't type the following atom: ATOM 10590 QB ASN 23 5.801 6.138 -3.725 1.00 0.00 Didn't type the following atom: ATOM 10617 QG ARG 24 5.526 1.015 -9.144 1.00 0.00 Didn't type the following atom: ATOM 10663 QB LEU 26 5.956 2.536 1.582 1.00 0.00 Didn't type the following atom: ATOM 10664 QD1 LEU 26 3.254 3.126 1.210 1.00 0.00 Didn't type the following atom: ATOM 10665 QD2 LEU 26 5.075 5.454 0.202 1.00 0.00 Didn't type the following atom: ATOM 10666 QQD LEU 26 4.165 4.290 0.706 1.00 0.00 Didn't type the following atom: ATOM 10765 QG ARG 30 5.118 6.593 3.182 1.00 0.00 Didn't type the following atom: ATOM 10793 QB ARG 31 5.842 0.868 5.587 1.00 0.00 Didn't type the following atom: ATOM 10794 QG ARG 31 3.552 0.152 4.899 1.00 0.00 Didn't type the following atom: ATOM 10795 QD ARG 31 4.372 -1.911 5.224 1.00 0.00 Didn't type the following atom: ATOM 10818 QG2 ILE 32 4.348 3.428 12.346 1.00 0.00 Didn't type the following atom: ATOM 10819 QD1 ILE 32 6.772 0.511 9.830 1.00 0.00 Didn't type the following atom: ATOM 10836 QG GLU 33 2.517 8.104 7.046 1.00 0.00 Didn't type the following atom: ATOM 10856 QG1 ILE 34 -1.390 4.706 4.474 1.00 0.00 Didn't type the following atom: ATOM 10857 QG2 ILE 34 1.652 3.551 4.594 1.00 0.00 Didn't type the following atom: ATOM 10858 QD1 ILE 34 -0.642 4.743 2.285 1.00 0.00 Didn't type the following atom: ATOM 10869 QB ALA 35 0.510 0.765 8.967 1.00 0.00 Didn't type the following atom: ATOM 10918 QB LEU 38 -4.126 3.146 6.469 1.00 0.00 Didn't type the following atom: ATOM 10919 QD1 LEU 38 -6.285 5.047 4.819 1.00 0.00 Didn't type the following atom: ATOM 10920 QD2 LEU 38 -4.587 2.714 3.790 1.00 0.00 Didn't type the following atom: ATOM 10921 QQD LEU 38 -5.436 3.880 4.305 1.00 0.00 Didn't type the following atom: ATOM 10953 QB LEU 40 -3.495 -1.434 7.407 1.00 0.00 Didn't type the following atom: ATOM 10954 QD1 LEU 40 -5.050 -0.375 5.332 1.00 0.00 Didn't type the following atom: ATOM 10955 QD2 LEU 40 -6.726 -2.187 7.201 1.00 0.00 Didn't type the following atom: ATOM 10956 QQD LEU 40 -5.888 -1.281 6.266 1.00 0.00 Didn't type the following atom: ATOM 11035 QB GLN 44 -3.212 -4.998 5.923 1.00 0.00 Didn't type the following atom: ATOM 11037 QE2 GLN 44 -5.561 -4.576 7.511 1.00 0.00 Didn't type the following atom: ATOM 11057 QG1 ILE 45 -1.912 -1.254 4.865 1.00 0.00 Didn't type the following atom: ATOM 11058 QG2 ILE 45 1.095 -0.579 3.319 1.00 0.00 Didn't type the following atom: ATOM 11059 QD1 ILE 45 -1.096 0.854 5.304 1.00 0.00 Didn't type the following atom: ATOM 11082 QB LYS 46 3.678 -5.406 4.393 1.00 0.00 Didn't type the following atom: ATOM 11084 QD LYS 46 5.043 -7.677 2.384 1.00 0.00 Didn't type the following atom: ATOM 11133 QB TRP 48 -2.425 -4.279 0.218 1.00 0.00 Didn't type the following atom: ATOM 11155 QR PHE 49 2.466 0.319 -1.521 1.00 0.00 Didn't type the following atom: ATOM 11216 QB ARG 52 0.089 -3.208 -6.229 1.00 0.00 Didn't type the following atom: ATOM 11217 QG ARG 52 -1.143 -1.969 -7.640 1.00 0.00 Didn't type the following atom: ATOM 11245 QB ARG 53 3.756 -3.433 -6.462 1.00 0.00 Didn't type the following atom: ATOM 11246 QG ARG 53 5.020 -1.480 -6.866 1.00 0.00 Didn't type the following atom: ATOM 11293 QG LYS 55 0.329 -7.521 -13.057 1.00 0.00 Didn't type the following atom: ATOM 11321 QB TRP 56 3.461 -2.372 -10.934 1.00 0.00 Didn't type the following atom: ATOM 11371 QB LYS 58 4.261 -9.074 -14.519 1.00 0.00 Didn't type the following atom: ATOM 11450 QG2 THR 62 2.283 -10.321 -14.768 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2hoa-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2hoa-m9.pdb ############========== now at pdbs/nmr/2hoa-m9.pdb 1656 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 11573 QB ARG 1 -7.063 -6.679 -4.576 0.00 0.00 Didn't type the following atom: ATOM 11601 QG LYS 2 -3.765 -11.028 -6.122 0.00 0.00 Didn't type the following atom: ATOM 11631 QD ARG 3 -3.256 -12.786 0.468 0.00 0.00 Didn't type the following atom: ATOM 11667 QG ARG 5 -4.698 -12.325 3.961 0.00 0.00 Didn't type the following atom: ATOM 11688 QB GLN 6 -7.211 -10.068 5.297 0.00 0.00 Didn't type the following atom: ATOM 11727 QB TYR 8 -9.139 -3.613 1.273 1.00 0.00 Didn't type the following atom: ATOM 11728 QR TYR 8 -7.030 -6.151 1.721 1.00 0.00 Didn't type the following atom: ATOM 11813 QB GLN 12 -8.878 0.904 3.158 1.00 0.00 Didn't type the following atom: ATOM 11814 QG GLN 12 -6.490 0.448 2.932 1.00 0.00 Didn't type the following atom: ATOM 11830 QG2 THR 13 -7.647 -1.326 -3.477 1.00 0.00 Didn't type the following atom: ATOM 11850 QB LEU 14 -9.321 5.424 -2.539 1.00 0.00 Didn't type the following atom: ATOM 11851 QD1 LEU 14 -11.522 3.513 -3.847 1.00 0.00 Didn't type the following atom: ATOM 11853 QQD LEU 14 -11.360 5.040 -4.068 1.00 0.00 Didn't type the following atom: ATOM 11870 QG GLU 15 -7.160 6.959 1.236 1.00 0.00 Didn't type the following atom: ATOM 11890 QB LEU 16 -3.639 0.909 -1.339 1.00 0.00 Didn't type the following atom: ATOM 11891 QD1 LEU 16 -3.470 -0.650 0.986 1.00 0.00 Didn't type the following atom: ATOM 11892 QD2 LEU 16 -1.079 1.286 0.757 1.00 0.00 Didn't type the following atom: ATOM 11893 QQD LEU 16 -2.275 0.318 0.872 1.00 0.00 Didn't type the following atom: ATOM 11910 QG GLU 17 -4.182 1.027 -6.884 1.00 0.00 Didn't type the following atom: ATOM 11936 QE LYS 18 -6.094 9.279 -3.806 1.00 0.00 Didn't type the following atom: ATOM 11953 QB GLU 19 0.098 5.647 -1.401 1.00 0.00 Didn't type the following atom: ATOM 11975 QB PHE 20 -0.235 2.166 -5.332 1.00 0.00 Didn't type the following atom: ATOM 11976 QR PHE 20 1.571 0.647 -7.655 1.00 0.00 Didn't type the following atom: ATOM 12032 QD2 ASN 23 4.633 5.296 -1.518 1.00 0.00 Didn't type the following atom: ATOM 12057 QB ARG 24 6.995 2.035 -6.992 1.00 0.00 Didn't type the following atom: ATOM 12060 QH1 ARG 24 8.662 0.814 -8.486 1.00 0.00 Didn't type the following atom: ATOM 12061 QH2 ARG 24 6.894 -1.663 -9.495 1.00 0.00 Didn't type the following atom: ATOM 12084 QR TYR 25 11.549 0.951 -4.316 1.00 0.00 Didn't type the following atom: ATOM 12105 QD1 LEU 26 3.762 2.732 1.158 1.00 0.00 Didn't type the following atom: ATOM 12106 QD2 LEU 26 5.345 5.419 1.129 1.00 0.00 Didn't type the following atom: ATOM 12107 QQD LEU 26 4.554 4.075 1.144 1.00 0.00 Didn't type the following atom: ATOM 12205 QB ARG 30 6.945 5.042 4.661 1.00 0.00 Didn't type the following atom: ATOM 12209 QH2 ARG 30 1.874 5.529 1.911 1.00 0.00 Didn't type the following atom: ATOM 12234 QB ARG 31 5.689 0.549 6.123 1.00 0.00 Didn't type the following atom: ATOM 12235 QG ARG 31 3.739 0.074 4.663 1.00 0.00 Didn't type the following atom: ATOM 12236 QD ARG 31 4.503 -2.029 4.954 1.00 0.00 Didn't type the following atom: ATOM 12259 QG2 ILE 32 3.675 2.920 12.731 1.00 0.00 Didn't type the following atom: ATOM 12260 QD1 ILE 32 6.393 0.199 10.308 1.00 0.00 Didn't type the following atom: ATOM 12297 QG1 ILE 34 -1.488 3.870 4.628 1.00 0.00 Didn't type the following atom: ATOM 12298 QG2 ILE 34 1.657 3.332 4.774 1.00 0.00 Didn't type the following atom: ATOM 12299 QD1 ILE 34 -0.928 4.444 2.470 1.00 0.00 Didn't type the following atom: ATOM 12310 QB ALA 35 0.130 0.428 9.258 1.00 0.00 Didn't type the following atom: ATOM 12359 QB LEU 38 -4.357 3.503 5.916 1.00 0.00 Didn't type the following atom: ATOM 12360 QD1 LEU 38 -6.395 5.650 4.389 1.00 0.00 Didn't type the following atom: ATOM 12361 QD2 LEU 38 -4.633 3.378 3.212 1.00 0.00 Didn't type the following atom: ATOM 12362 QQD LEU 38 -5.514 4.514 3.800 1.00 0.00 Didn't type the following atom: ATOM 12394 QB LEU 40 -2.853 -1.584 6.384 1.00 0.00 Didn't type the following atom: ATOM 12395 QD1 LEU 40 -4.214 -1.721 3.896 1.00 0.00 Didn't type the following atom: ATOM 12396 QD2 LEU 40 -4.709 -4.177 5.692 1.00 0.00 Didn't type the following atom: ATOM 12397 QQD LEU 40 -4.461 -2.949 4.794 1.00 0.00 Didn't type the following atom: ATOM 12428 QB GLU 42 4.670 -2.362 8.667 1.00 0.00 Didn't type the following atom: ATOM 12455 QG ARG 43 1.167 -7.576 8.326 1.00 0.00 Didn't type the following atom: ATOM 12476 QB GLN 44 -2.228 -5.808 5.585 1.00 0.00 Didn't type the following atom: ATOM 12478 QE2 GLN 44 -3.934 -9.049 4.837 1.00 0.00 Didn't type the following atom: ATOM 12498 QG1 ILE 45 -0.939 -1.545 5.039 1.00 0.00 Didn't type the following atom: ATOM 12499 QG2 ILE 45 1.546 -0.482 2.917 1.00 0.00 Didn't type the following atom: ATOM 12500 QD1 ILE 45 -0.437 0.675 5.181 1.00 0.00 Didn't type the following atom: ATOM 12523 QB LYS 46 4.791 -5.052 3.617 1.00 0.00 Didn't type the following atom: ATOM 12548 QG2 ILE 47 -0.237 -9.653 0.425 1.00 0.00 Didn't type the following atom: ATOM 12549 QD1 ILE 47 0.971 -10.274 3.861 1.00 0.00 Didn't type the following atom: ATOM 12574 QB TRP 48 -1.776 -4.283 0.352 1.00 0.00 Didn't type the following atom: ATOM 12596 QR PHE 49 2.056 0.368 -1.324 1.00 0.00 Didn't type the following atom: ATOM 12657 QB ARG 52 -0.406 -2.827 -5.730 1.00 0.00 Didn't type the following atom: ATOM 12658 QG ARG 52 -1.090 -1.391 -7.387 1.00 0.00 Didn't type the following atom: ATOM 12686 QB ARG 53 4.536 -3.577 -5.936 1.00 0.00 Didn't type the following atom: ATOM 12687 QG ARG 53 6.196 -2.701 -7.513 1.00 0.00 Didn't type the following atom: ATOM 12708 QB MET 54 3.627 -8.620 -7.458 1.00 0.00 Didn't type the following atom: ATOM 12762 QB TRP 56 3.927 -2.438 -10.843 1.00 0.00 Didn't type the following atom: ATOM 12787 QD LYS 57 8.550 -3.244 -10.135 1.00 0.00 Didn't type the following atom: ATOM 12849 QD2 ASN 60 5.200 -1.613 -14.942 0.00 0.00 Didn't type the following atom: ATOM 12942 QB GLU 65 11.501 -0.053 -8.302 0.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m1.pdb ############========== now at pdbs/nmr/2igg-m1.pdb 1657 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m10.pdb ############========== now at pdbs/nmr/2igg-m10.pdb 1658 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m11.pdb ############========== now at pdbs/nmr/2igg-m11.pdb 1659 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m12.pdb ############========== now at pdbs/nmr/2igg-m12.pdb 1660 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m13.pdb ############========== now at pdbs/nmr/2igg-m13.pdb 1661 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m14.pdb ############========== now at pdbs/nmr/2igg-m14.pdb 1662 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m15.pdb ############========== now at pdbs/nmr/2igg-m15.pdb 1663 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m16.pdb ############========== now at pdbs/nmr/2igg-m16.pdb 1664 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m17.pdb ############========== now at pdbs/nmr/2igg-m17.pdb 1665 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m18.pdb ############========== now at pdbs/nmr/2igg-m18.pdb 1666 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m19.pdb ############========== now at pdbs/nmr/2igg-m19.pdb 1667 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m2.pdb ############========== now at pdbs/nmr/2igg-m2.pdb 1668 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m20.pdb ############========== now at pdbs/nmr/2igg-m20.pdb 1669 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m21.pdb ############========== now at pdbs/nmr/2igg-m21.pdb 1670 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m22.pdb ############========== now at pdbs/nmr/2igg-m22.pdb 1671 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m23.pdb ############========== now at pdbs/nmr/2igg-m23.pdb 1672 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m24.pdb ############========== now at pdbs/nmr/2igg-m24.pdb 1673 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m25.pdb ############========== now at pdbs/nmr/2igg-m25.pdb 1674 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m26.pdb ############========== now at pdbs/nmr/2igg-m26.pdb 1675 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 Didn't type the following atom: ATOM 25317 OXT GLU 64 -10.252 24.338 14.907 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m27.pdb ############========== now at pdbs/nmr/2igg-m27.pdb 1676 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m3.pdb ############========== now at pdbs/nmr/2igg-m3.pdb 1677 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m4.pdb ############========== now at pdbs/nmr/2igg-m4.pdb 1678 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m5.pdb ############========== now at pdbs/nmr/2igg-m5.pdb 1679 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m6.pdb ############========== now at pdbs/nmr/2igg-m6.pdb 1680 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m7.pdb ############========== now at pdbs/nmr/2igg-m7.pdb 1681 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m8.pdb ############========== now at pdbs/nmr/2igg-m8.pdb 1682 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igg-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igg-m9.pdb ############========== now at pdbs/nmr/2igg-m9.pdb 1683 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m1.pdb ############========== now at pdbs/nmr/2igh-m1.pdb 1684 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m10.pdb ############========== now at pdbs/nmr/2igh-m10.pdb 1685 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m11.pdb ############========== now at pdbs/nmr/2igh-m11.pdb 1686 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m12.pdb ############========== now at pdbs/nmr/2igh-m12.pdb 1687 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m13.pdb ############========== now at pdbs/nmr/2igh-m13.pdb 1688 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m14.pdb ############========== now at pdbs/nmr/2igh-m14.pdb 1689 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m15.pdb ############========== now at pdbs/nmr/2igh-m15.pdb 1690 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m16.pdb ############========== now at pdbs/nmr/2igh-m16.pdb 1691 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m17.pdb ############========== now at pdbs/nmr/2igh-m17.pdb 1692 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m18.pdb ############========== now at pdbs/nmr/2igh-m18.pdb 1693 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m19.pdb ############========== now at pdbs/nmr/2igh-m19.pdb 1694 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m2.pdb ############========== now at pdbs/nmr/2igh-m2.pdb 1695 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m20.pdb ############========== now at pdbs/nmr/2igh-m20.pdb 1696 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m21.pdb ############========== now at pdbs/nmr/2igh-m21.pdb 1697 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m22.pdb ############========== now at pdbs/nmr/2igh-m22.pdb 1698 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m23.pdb ############========== now at pdbs/nmr/2igh-m23.pdb 1699 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m24.pdb ############========== now at pdbs/nmr/2igh-m24.pdb 1700 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m3.pdb ############========== now at pdbs/nmr/2igh-m3.pdb 1701 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m4.pdb ############========== now at pdbs/nmr/2igh-m4.pdb 1702 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m5.pdb ############========== now at pdbs/nmr/2igh-m5.pdb 1703 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m6.pdb ############========== now at pdbs/nmr/2igh-m6.pdb 1704 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m7.pdb ############========== now at pdbs/nmr/2igh-m7.pdb 1705 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m8.pdb ############========== now at pdbs/nmr/2igh-m8.pdb 1706 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2igh-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2igh-m9.pdb ############========== now at pdbs/nmr/2igh-m9.pdb 1707 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m1.pdb ############========== now at pdbs/nmr/2il8-m1.pdb 1708 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m10.pdb ############========== now at pdbs/nmr/2il8-m10.pdb 1709 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m11.pdb ############========== now at pdbs/nmr/2il8-m11.pdb 1710 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m12.pdb ############========== now at pdbs/nmr/2il8-m12.pdb 1711 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m13.pdb ############========== now at pdbs/nmr/2il8-m13.pdb 1712 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m14.pdb ############========== now at pdbs/nmr/2il8-m14.pdb 1713 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m15.pdb ############========== now at pdbs/nmr/2il8-m15.pdb 1714 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m16.pdb ############========== now at pdbs/nmr/2il8-m16.pdb 1715 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m17.pdb ############========== now at pdbs/nmr/2il8-m17.pdb 1716 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m18.pdb ############========== now at pdbs/nmr/2il8-m18.pdb 1717 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m19.pdb ############========== now at pdbs/nmr/2il8-m19.pdb 1718 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m2.pdb ############========== now at pdbs/nmr/2il8-m2.pdb 1719 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m20.pdb ############========== now at pdbs/nmr/2il8-m20.pdb 1720 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m21.pdb ############========== now at pdbs/nmr/2il8-m21.pdb 1721 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m22.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m22.pdb ############========== now at pdbs/nmr/2il8-m22.pdb 1722 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m23.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m23.pdb ############========== now at pdbs/nmr/2il8-m23.pdb 1723 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m24.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m24.pdb ############========== now at pdbs/nmr/2il8-m24.pdb 1724 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m25.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m25.pdb ############========== now at pdbs/nmr/2il8-m25.pdb 1725 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m26.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m26.pdb ############========== now at pdbs/nmr/2il8-m26.pdb 1726 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m27.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m27.pdb ############========== now at pdbs/nmr/2il8-m27.pdb 1727 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m28.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m28.pdb ############========== now at pdbs/nmr/2il8-m28.pdb 1728 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m29.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m29.pdb ############========== now at pdbs/nmr/2il8-m29.pdb 1729 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m3.pdb ############========== now at pdbs/nmr/2il8-m3.pdb 1730 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m30.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m30.pdb ############========== now at pdbs/nmr/2il8-m30.pdb 1731 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m4.pdb ############========== now at pdbs/nmr/2il8-m4.pdb 1732 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m5.pdb ############========== now at pdbs/nmr/2il8-m5.pdb 1733 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m6.pdb ############========== now at pdbs/nmr/2il8-m6.pdb 1734 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m7.pdb ############========== now at pdbs/nmr/2il8-m7.pdb 1735 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m8.pdb ############========== now at pdbs/nmr/2il8-m8.pdb 1736 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2il8-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2il8-m9.pdb ############========== now at pdbs/nmr/2il8-m9.pdb 1737 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m1.pdb ############========== now at pdbs/nmr/2ptl-m1.pdb 1738 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m10.pdb ############========== now at pdbs/nmr/2ptl-m10.pdb 1739 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m11.pdb ############========== now at pdbs/nmr/2ptl-m11.pdb 1740 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m12.pdb ############========== now at pdbs/nmr/2ptl-m12.pdb 1741 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m13.pdb ############========== now at pdbs/nmr/2ptl-m13.pdb 1742 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m14.pdb ############========== now at pdbs/nmr/2ptl-m14.pdb 1743 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m15.pdb ############========== now at pdbs/nmr/2ptl-m15.pdb 1744 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 17591 OXT GLY 78 5.900 4.100 -9.164 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m16.pdb ############========== now at pdbs/nmr/2ptl-m16.pdb 1745 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m17.pdb ############========== now at pdbs/nmr/2ptl-m17.pdb 1746 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m18.pdb ############========== now at pdbs/nmr/2ptl-m18.pdb 1747 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m19.pdb ############========== now at pdbs/nmr/2ptl-m19.pdb 1748 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m2.pdb ############========== now at pdbs/nmr/2ptl-m2.pdb 1749 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 Didn't type the following atom: ATOM 2342 OXT GLY 78 8.324 3.819 -7.735 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m20.pdb ############========== now at pdbs/nmr/2ptl-m20.pdb 1750 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m21.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m21.pdb ############========== now at pdbs/nmr/2ptl-m21.pdb 1751 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m3.pdb ############========== now at pdbs/nmr/2ptl-m3.pdb 1752 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 3515 OXT GLY 78 7.994 2.505 -6.988 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m4.pdb ############========== now at pdbs/nmr/2ptl-m4.pdb 1753 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m5.pdb ############========== now at pdbs/nmr/2ptl-m5.pdb 1754 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m6.pdb ############========== now at pdbs/nmr/2ptl-m6.pdb 1755 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m7.pdb ############========== now at pdbs/nmr/2ptl-m7.pdb 1756 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m8.pdb ############========== now at pdbs/nmr/2ptl-m8.pdb 1757 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2ptl-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2ptl-m9.pdb ############========== now at pdbs/nmr/2ptl-m9.pdb 1758 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m1.pdb ############========== now at pdbs/nmr/2znf-m1.pdb 1759 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m10.pdb ############========== now at pdbs/nmr/2znf-m10.pdb 1760 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m11.pdb ############========== now at pdbs/nmr/2znf-m11.pdb 1761 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m12.pdb ############========== now at pdbs/nmr/2znf-m12.pdb 1762 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m13.pdb ############========== now at pdbs/nmr/2znf-m13.pdb 1763 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m14.pdb ############========== now at pdbs/nmr/2znf-m14.pdb 1764 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m15.pdb ############========== now at pdbs/nmr/2znf-m15.pdb 1765 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m16.pdb ############========== now at pdbs/nmr/2znf-m16.pdb 1766 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m2.pdb ############========== now at pdbs/nmr/2znf-m2.pdb 1767 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m3.pdb ############========== now at pdbs/nmr/2znf-m3.pdb 1768 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m4.pdb ############========== now at pdbs/nmr/2znf-m4.pdb 1769 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m5.pdb ############========== now at pdbs/nmr/2znf-m5.pdb 1770 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m6.pdb ############========== now at pdbs/nmr/2znf-m6.pdb 1771 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m7.pdb ############========== now at pdbs/nmr/2znf-m7.pdb 1772 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m8.pdb ############========== now at pdbs/nmr/2znf-m8.pdb 1773 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/2znf-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/2znf-m9.pdb ############========== now at pdbs/nmr/2znf-m9.pdb 1774 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m1.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m1.pdb ############========== now at pdbs/nmr/3ci2-m1.pdb 1775 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m10.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m10.pdb ############========== now at pdbs/nmr/3ci2-m10.pdb 1776 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 Didn't type the following atom: ATOM 10616 OXT GLY 83 1.600 -22.027 6.690 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m11.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m11.pdb ############========== now at pdbs/nmr/3ci2-m11.pdb 1777 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m12.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m12.pdb ############========== now at pdbs/nmr/3ci2-m12.pdb 1778 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 12740 OXT GLY 83 -3.310 -28.211 4.576 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m13.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m13.pdb ############========== now at pdbs/nmr/3ci2-m13.pdb 1779 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m14.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m14.pdb ############========== now at pdbs/nmr/3ci2-m14.pdb 1780 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 14864 OXT GLY 83 -1.459 -20.847 5.738 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m15.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m15.pdb ############========== now at pdbs/nmr/3ci2-m15.pdb 1781 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 15926 OXT GLY 83 0.350 -21.977 7.149 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m16.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m16.pdb ############========== now at pdbs/nmr/3ci2-m16.pdb 1782 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 16988 OXT GLY 83 -0.438 -21.172 7.207 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m17.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m17.pdb ############========== now at pdbs/nmr/3ci2-m17.pdb 1783 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 18050 OXT GLY 83 -1.567 -21.672 5.366 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m18.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m18.pdb ############========== now at pdbs/nmr/3ci2-m18.pdb 1784 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m19.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m19.pdb ############========== now at pdbs/nmr/3ci2-m19.pdb 1785 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 20174 OXT GLY 83 1.256 -21.859 5.378 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m2.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m2.pdb ############========== now at pdbs/nmr/3ci2-m2.pdb 1786 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 2120 OXT GLY 83 -0.240 -22.088 6.825 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m20.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m20.pdb ############========== now at pdbs/nmr/3ci2-m20.pdb 1787 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 21236 OXT GLY 83 -2.754 -21.830 4.650 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m3.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m3.pdb ############========== now at pdbs/nmr/3ci2-m3.pdb 1788 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 Didn't type the following atom: ATOM 3182 OXT GLY 83 0.190 -22.420 4.442 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m4.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m4.pdb ############========== now at pdbs/nmr/3ci2-m4.pdb 1789 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m5.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m5.pdb ############========== now at pdbs/nmr/3ci2-m5.pdb 1790 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m6.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m6.pdb ############========== now at pdbs/nmr/3ci2-m6.pdb 1791 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 Didn't type the following atom: ATOM 6368 OXT GLY 83 1.482 -22.457 6.397 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m7.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m7.pdb ############========== now at pdbs/nmr/3ci2-m7.pdb 1792 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 7430 OXT GLY 83 0.511 -22.152 5.188 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m8.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m8.pdb ############========== now at pdbs/nmr/3ci2-m8.pdb 1793 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/nmr/3ci2-m9.pdb open_and_read_pdb(): Finished reading pdbs/nmr/3ci2-m9.pdb ############========== now at pdbs/nmr/3ci2-m9.pdb 1794 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 Didn't type the following atom: ATOM 9554 OXT GLY 83 1.908 -22.482 6.839 1.00 0.00 I'm done! 9705.000u 27.809s 2:43:54.69 98.9% 0+10k 23397+221io 19pf+0w