Hello: program nVradii.alpha at line 803 in source nVradii.c, Hello: which was compiled on Oct 17 1997 at 11:24:34. [Default Double] -output_format = 0.000000 [New Double ] -method = 4.000000 [Default Double] -surf_thresh = 0.000000 [Default String] -weed_level = none [New String ] -types_file = TS5H.ad [GetEnvAndJoin ] No expansion of TS5H.ad [New String ] -res_file = TS5H.rd [GetEnvAndJoin ] No expansion of TS5H.rd [Default String] -pdb_dir = pdbs/ [New String ] -types_file = TS5H.ad [New String ] -outname = tab-6_weeding/TS5H-none [T/F Option ] -debug = 0 [T/F Option ] -debug1 = 1 [T/F Option ] -test = 0 Reading types file TS5H.ad Reading residue definitions file TS5H.rd will analyze the 130 pdb files (longest filename 9 characters) 135l.pdb 1aaj.pdb 1aap.pdb 1ake.pdb 1arb.pdb 1bbh.pdb 1bp2.pdb 1ccr.pdb 1cdp.pdb 1cmb.pdb 1cpc.pdb 1crn.pdb 1cse.pdb 1ctf.pdb 1cus.pdb 1dfn.pdb 1dr1.pdb 1eco.pdb 1ezm.pdb 1fkf.pdb 1fus.pdb 1fxd.pdb 1gct.pdb 1gd1.pdb 1gpr.pdb 1hbg.pdb 1hel.pdb 1hne.pdb 1ifc.pdb 1igd.pdb 1lmb.pdb 1lz1.pdb 1lz3.pdb 1mba.pdb 1mbd.pdb 1ofv.pdb 1omd.pdb 1paz.pdb 1pgx.pdb 1pk4.pdb 1plc.pdb 1ppn.pdb 1ppt.pdb 1ptx.pdb 1rcf.pdb 1rdg.pdb 1rms.pdb 1rop.pdb 1rpg.pdb 1rpo.pdb 1rro.pdb 1sar.pdb 1sgt.pdb 1snc.pdb 1st3.pdb 1thm.pdb 1ubq.pdb 1ycc.pdb 256b.pdb 2act.pdb 2alp.pdb 2apr.pdb 2aza.pdb 2cba.pdb 2ccy.pdb 2cdv.pdb 2cpp.pdb 2ctc.pdb 2cyp.pdb 2er7.pdb 2fb4.pdb 2fcr.pdb 2fx2.pdb 2gbp.pdb 2hhb.pdb 2ihl.pdb 2ltn.pdb 2mcm.pdb 2mhr.pdb 2msb.pdb 2ovo.pdb 2por.pdb 2prk.pdb 2rhe.pdb 2rn2.pdb 2sga.pdb 2sn3.pdb 2trx.pdb 2utg.pdb 2wrp.pdb 2zta.pdb 3app.pdb 3b5c.pdb 3bcl.pdb 3c2c.pdb 3cla.pdb 3dfr.pdb 3ebx.pdb 3est.pdb 3fxn.pdb 3grs.pdb 3lzm.pdb 3rp2.pdb 3sgb.pdb 451c.pdb 4dfr.pdb 4enl.pdb 4icb.pdb 4ins.pdb 4ptp.pdb 5cpa.pdb 5cyt.pdb 5p21.pdb 5pal.pdb 5pti.pdb 5rub.pdb 5rxn.pdb 5tim.pdb 6ebx.pdb 6rlx.pdb 6rxn.pdb 6xia.pdb 7aat.pdb 7rsa.pdb 8dfr.pdb 8fab.pdb 8rxn.pdb 9pti.pdb 9rnt.pdb 9wga.pdb open_and_read_pdb(): Trying to read pdbs/135l.pdb open_and_read_pdb(): Finished reading pdbs/135l.pdb ############========== now at pdbs/135l.pdb 0 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 76 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 94 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 127 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1aaj.pdb open_and_read_pdb(): Finished reading pdbs/1aaj.pdb ############========== now at pdbs/1aaj.pdb 1 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1aap.pdb open_and_read_pdb(): Finished reading pdbs/1aap.pdb ############========== now at pdbs/1aap.pdb 2 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1ake.pdb open_and_read_pdb(): Finished reading pdbs/1ake.pdb ############========== now at pdbs/1ake.pdb 3 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1661 OXT GLY A 214 14.430 55.983 39.238 1.00 0.57 Didn't type the following atom: ATOM 3382 OXT GLY B 214 23.962 8.474 -2.196 1.00 1.00 open_and_read_pdb(): Trying to read pdbs/1arb.pdb open_and_read_pdb(): Finished reading pdbs/1arb.pdb ############========== now at pdbs/1arb.pdb 4 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 216 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1bbh.pdb open_and_read_pdb(): Finished reading pdbs/1bbh.pdb ############========== now at pdbs/1bbh.pdb 5 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1bp2.pdb open_and_read_pdb(): Finished reading pdbs/1bp2.pdb ############========== now at pdbs/1bp2.pdb 6 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 44 to CSS because of disulfide -------- ------- changing CYS 45 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 61 to CSS because of disulfide -------- ------- changing CYS 77 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 91 to CSS because of disulfide -------- ------- changing CYS 96 to CSS because of disulfide -------- ------- changing CYS 98 to CSS because of disulfide -------- ------- changing CYS 105 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1ccr.pdb open_and_read_pdb(): Finished reading pdbs/1ccr.pdb ############========== now at pdbs/1ccr.pdb 7 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1cdp.pdb open_and_read_pdb(): Finished reading pdbs/1cdp.pdb ############========== now at pdbs/1cdp.pdb 8 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1cmb.pdb open_and_read_pdb(): Finished reading pdbs/1cmb.pdb ############========== now at pdbs/1cmb.pdb 9 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 845 OXT TYR A 104 5.804 5.275 49.028 1.00 7.38 open_and_read_pdb(): Trying to read pdbs/1cpc.pdb open_and_read_pdb(): Finished reading pdbs/1cpc.pdb ############========== now at pdbs/1cpc.pdb 10 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 2510 OXT ALA B 174 -13.682 -16.687 30.611 1.00 12.03 open_and_read_pdb(): Trying to read pdbs/1crn.pdb open_and_read_pdb(): Finished reading pdbs/1crn.pdb ############========== now at pdbs/1crn.pdb 11 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 40 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1cse.pdb open_and_read_pdb(): Finished reading pdbs/1cse.pdb ############========== now at pdbs/1cse.pdb 12 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1920 OXT GLN E 275 43.499 -45.361 19.419 1.00 0.00 Didn't type the following atom: ATOM 2492 OXT GLY I 70 28.530 -16.894 -3.806 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/1ctf.pdb open_and_read_pdb(): Finished reading pdbs/1ctf.pdb ############========== now at pdbs/1ctf.pdb 13 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1cus.pdb open_and_read_pdb(): Finished reading pdbs/1cus.pdb ############========== now at pdbs/1cus.pdb 14 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 109 to CSS because of disulfide -------- ------- changing CYS 171 to CSS because of disulfide -------- ------- changing CYS 178 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1dfn.pdb open_and_read_pdb(): Finished reading pdbs/1dfn.pdb ############========== now at pdbs/1dfn.pdb 15 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 10 to CSS because of disulfide -------- ------- changing CYS 20 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1dr1.pdb open_and_read_pdb(): Finished reading pdbs/1dr1.pdb ############========== now at pdbs/1dr1.pdb 16 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1eco.pdb open_and_read_pdb(): Finished reading pdbs/1eco.pdb ############========== now at pdbs/1eco.pdb 17 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 36 AE2 GLN 5 -15.646 11.448 23.173 1.00 6.49 Didn't type the following atom: ATOM 72 AE1 GLN 10 -6.938 3.413 22.407 1.00 0.00 Didn't type the following atom: ATOM 73 AE2 GLN 10 -8.103 2.763 20.660 1.00 11.22 Didn't type the following atom: ATOM 614 AD1 ASN 81 0.063 13.698 37.983 1.00 2.91 Didn't type the following atom: ATOM 732 AE1 GLN 96 9.156 27.394 25.099 1.00 6.17 Didn't type the following atom: ATOM 733 AE2 GLN 96 7.977 26.333 26.681 1.00 0.01 Didn't type the following atom: ATOM 749 AD2 ASN 98 -2.870 25.009 24.467 1.00 0.68 Didn't type the following atom: ATOM 1049 OXT MET 136 0.185 24.134 34.329 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/1ezm.pdb open_and_read_pdb(): Finished reading pdbs/1ezm.pdb ############========== now at pdbs/1ezm.pdb 18 ===========############# ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 270 to CSS because of disulfide -------- ------- changing CYS 297 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1fkf.pdb open_and_read_pdb(): Finished reading pdbs/1fkf.pdb ############========== now at pdbs/1fkf.pdb 19 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1fus.pdb open_and_read_pdb(): Finished reading pdbs/1fus.pdb ############========== now at pdbs/1fus.pdb 20 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 103 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1fxd.pdb open_and_read_pdb(): Finished reading pdbs/1fxd.pdb ############========== now at pdbs/1fxd.pdb 21 ===========############# ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 430 OXT SER 58 12.464 -15.583 10.912 1.00 0.94 open_and_read_pdb(): Trying to read pdbs/1gct.pdb open_and_read_pdb(): Finished reading pdbs/1gct.pdb ############========== now at pdbs/1gct.pdb 22 ===========############# ------- changing CYS 1 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 122 to CSS because of disulfide -------- ------- changing CYS 136 to CSS because of disulfide -------- ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 182 to CSS because of disulfide -------- ------- changing CYS 191 to CSS because of disulfide -------- ------- changing CYS 201 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1gd1.pdb open_and_read_pdb(): Finished reading pdbs/1gd1.pdb ############========== now at pdbs/1gd1.pdb 23 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 5278 OXT LEU P 333 19.603 29.934 -31.196 1.00 25.87 open_and_read_pdb(): Trying to read pdbs/1gpr.pdb open_and_read_pdb(): Finished reading pdbs/1gpr.pdb ############========== now at pdbs/1gpr.pdb 24 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1hbg.pdb open_and_read_pdb(): Finished reading pdbs/1hbg.pdb ############========== now at pdbs/1hbg.pdb 25 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 182 O GLY 27 12.319 6.054 5.564 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 184 CA LYS 28 14.113 4.396 4.357 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 203 C CYS 30 11.021 4.724 9.029 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 207 N LEU 31 10.717 4.557 7.742 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 212 CG LEU 31 8.260 5.379 5.815 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 212 CG LEU 31 8.260 5.379 5.815 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 432 CG2 VAL 62 7.313 10.485 3.558 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 408 N GLY 59 9.890 6.773 1.679 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 180 CA GLY 27 13.592 8.068 5.193 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 411 O GLY 59 11.703 9.625 2.819 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 462 CD1 ILE 66 10.286 14.781 7.766 1.00 1.93 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 405 CG LEU 58 5.945 7.128 1.033 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 409 CA GLY 59 10.758 7.363 2.742 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 774 CD2 LEU 106 4.841 9.355 9.276 1.00 0.61 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 open_and_read_pdb(): Trying to read pdbs/1hel.pdb open_and_read_pdb(): Finished reading pdbs/1hel.pdb ############========== now at pdbs/1hel.pdb 26 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 76 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 94 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 127 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1hne.pdb CYS42 / SG CYS58 / SG adding sulpur bridge CYS136 / SG CYS201 / SG adding sulpur bridge CYS168 / SG CYS182 / SG adding sulpur bridge CYS191 / SG CYS220 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/1hne.pdb ############========== now at pdbs/1hne.pdb 27 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 136 to CSS because of disulfide -------- ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 182 to CSS because of disulfide -------- ------- changing CYS 191 to CSS because of disulfide -------- ------- changing CYS 201 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1ifc.pdb open_and_read_pdb(): Finished reading pdbs/1ifc.pdb ############========== now at pdbs/1ifc.pdb 28 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 2113 OXTAGLU 131 -4.998 9.044 12.647 0.47 0.00 open_and_read_pdb(): Trying to read pdbs/1igd.pdb open_and_read_pdb(): Finished reading pdbs/1igd.pdb ############========== now at pdbs/1igd.pdb 29 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1lmb.pdb open_and_read_pdb(): Finished reading pdbs/1lmb.pdb ############========== now at pdbs/1lmb.pdb 30 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1lz1.pdb open_and_read_pdb(): Finished reading pdbs/1lz1.pdb ############========== now at pdbs/1lz1.pdb 31 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ------- changing CYS 77 to CSS because of disulfide -------- ------- changing CYS 81 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 116 to CSS because of disulfide -------- ------- changing CYS 128 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1lz3.pdb open_and_read_pdb(): Finished reading pdbs/1lz3.pdb ############========== now at pdbs/1lz3.pdb 32 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 76 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 94 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 127 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1mba.pdb open_and_read_pdb(): Finished reading pdbs/1mba.pdb ############========== now at pdbs/1mba.pdb 33 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1086 OXT ALA 146 -65.681 -45.133 -40.253 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/1mbd.pdb open_and_read_pdb(): Finished reading pdbs/1mbd.pdb ############========== now at pdbs/1mbd.pdb 34 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1ofv.pdb open_and_read_pdb(): Finished reading pdbs/1ofv.pdb ############========== now at pdbs/1ofv.pdb 35 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1omd.pdb open_and_read_pdb(): Finished reading pdbs/1omd.pdb ############========== now at pdbs/1omd.pdb 36 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 846 OXT SER 108 10.579 -1.851 21.540 1.00 14.54 open_and_read_pdb(): Trying to read pdbs/1paz.pdb open_and_read_pdb(): Finished reading pdbs/1paz.pdb ############========== now at pdbs/1paz.pdb 37 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1pgx.pdb open_and_read_pdb(): Finished reading pdbs/1pgx.pdb ############========== now at pdbs/1pgx.pdb 38 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1pk4.pdb open_and_read_pdb(): Finished reading pdbs/1pk4.pdb ############========== now at pdbs/1pk4.pdb 39 ===========############# ------- changing CYS 1 to CSS because of disulfide -------- ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 75 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1plc.pdb open_and_read_pdb(): Finished reading pdbs/1plc.pdb ############========== now at pdbs/1plc.pdb 40 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1540 OXT ASN 99 8.932 10.327 32.908 1.00 8.50 open_and_read_pdb(): Trying to read pdbs/1ppn.pdb open_and_read_pdb(): Finished reading pdbs/1ppn.pdb ############========== now at pdbs/1ppn.pdb 41 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 153 to CSS because of disulfide -------- ------- changing CYS 200 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1659 OXT ASN 212 22.914 -19.470 7.720 1.00 14.76 open_and_read_pdb(): Trying to read pdbs/1ppt.pdb open_and_read_pdb(): Finished reading pdbs/1ppt.pdb ############========== now at pdbs/1ppt.pdb 42 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1ptx.pdb open_and_read_pdb(): Finished reading pdbs/1ptx.pdb ############========== now at pdbs/1ptx.pdb 43 ===========############# ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1rcf.pdb open_and_read_pdb(): Finished reading pdbs/1rcf.pdb ############========== now at pdbs/1rcf.pdb 44 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1rdg.pdb open_and_read_pdb(): Finished reading pdbs/1rdg.pdb ############========== now at pdbs/1rdg.pdb 45 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1rms.pdb open_and_read_pdb(): Finished reading pdbs/1rms.pdb ############========== now at pdbs/1rms.pdb 46 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 102 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1rop.pdb open_and_read_pdb(): Finished reading pdbs/1rop.pdb ############========== now at pdbs/1rop.pdb 47 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1rpg.pdb open_and_read_pdb(): Finished reading pdbs/1rpg.pdb ############========== now at pdbs/1rpg.pdb 48 ===========############# ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 40 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ------- changing CYS 72 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 110 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1rpo.pdb open_and_read_pdb(): Finished reading pdbs/1rpo.pdb ############========== now at pdbs/1rpo.pdb 49 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1rro.pdb open_and_read_pdb(): Finished reading pdbs/1rro.pdb ############========== now at pdbs/1rro.pdb 50 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1sar.pdb open_and_read_pdb(): Finished reading pdbs/1sar.pdb ############========== now at pdbs/1sar.pdb 51 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 96 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1496 OXT CSS B 96 28.519 27.669 8.901 1.00 2.98 open_and_read_pdb(): Trying to read pdbs/1sgt.pdb open_and_read_pdb(): Finished reading pdbs/1sgt.pdb ############========== now at pdbs/1sgt.pdb 52 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 182 to CSS because of disulfide -------- ------- changing CYS 191 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1snc.pdb open_and_read_pdb(): Finished reading pdbs/1snc.pdb ############========== now at pdbs/1snc.pdb 53 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1st3.pdb open_and_read_pdb(): Finished reading pdbs/1st3.pdb ############========== now at pdbs/1st3.pdb 54 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 8 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1thm.pdb open_and_read_pdb(): Finished reading pdbs/1thm.pdb ############========== now at pdbs/1thm.pdb 55 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 4 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ubq.pdb open_and_read_pdb(): Finished reading pdbs/1ubq.pdb ############========== now at pdbs/1ubq.pdb 56 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1ycc.pdb open_and_read_pdb(): Finished reading pdbs/1ycc.pdb ############========== now at pdbs/1ycc.pdb 57 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/256b.pdb open_and_read_pdb(): Finished reading pdbs/256b.pdb ############========== now at pdbs/256b.pdb 58 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1696 OXT ARG B 106 5.960 -0.998 -1.852 1.00 12.49 open_and_read_pdb(): Trying to read pdbs/2act.pdb open_and_read_pdb(): Finished reading pdbs/2act.pdb ############========== now at pdbs/2act.pdb 59 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ------- changing CYS 98 to CSS because of disulfide -------- ------- changing CYS 156 to CSS because of disulfide -------- ------- changing CYS 206 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2alp.pdb open_and_read_pdb(): Finished reading pdbs/2alp.pdb ############========== now at pdbs/2alp.pdb 60 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 137 to CSS because of disulfide -------- ------- changing CYS 159 to CSS because of disulfide -------- ------- changing CYS 189 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1391 OXT GLY 245 40.970 21.031 9.513 1.00 4.84 open_and_read_pdb(): Trying to read pdbs/2apr.pdb open_and_read_pdb(): Finished reading pdbs/2apr.pdb ############========== now at pdbs/2apr.pdb 61 ===========############# ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 252 to CSS because of disulfide -------- ------- changing CYS 285 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2aza.pdb open_and_read_pdb(): Finished reading pdbs/2aza.pdb ############========== now at pdbs/2aza.pdb 62 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 2118 OXT ASN B 129 18.046 -15.284 36.753 1.00 10.05 open_and_read_pdb(): Trying to read pdbs/2cba.pdb open_and_read_pdb(): Finished reading pdbs/2cba.pdb ############========== now at pdbs/2cba.pdb 63 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2ccy.pdb open_and_read_pdb(): Finished reading pdbs/2ccy.pdb ############========== now at pdbs/2ccy.pdb 64 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1936 OXT ASP B 128 2.764 -2.030 10.784 1.00 14.39 open_and_read_pdb(): Trying to read pdbs/2cdv.pdb open_and_read_pdb(): Finished reading pdbs/2cdv.pdb ############========== now at pdbs/2cdv.pdb 65 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2cpp.pdb open_and_read_pdb(): Finished reading pdbs/2cpp.pdb ############========== now at pdbs/2cpp.pdb 66 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2ctc.pdb open_and_read_pdb(): Finished reading pdbs/2ctc.pdb ############========== now at pdbs/2ctc.pdb 67 ===========############# ------- changing CYS 138 to CSS because of disulfide -------- ------- changing CYS 161 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2cyp.pdb open_and_read_pdb(): Finished reading pdbs/2cyp.pdb ############========== now at pdbs/2cyp.pdb 68 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2er7.pdb open_and_read_pdb(): Finished reading pdbs/2er7.pdb ############========== now at pdbs/2er7.pdb 69 ===========############# ------- changing CYS 250 to CSS because of disulfide -------- ------- changing CYS 283 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 2469 OXT HIS I 8 0.715 42.347 14.402 1.00 4.93 open_and_read_pdb(): Trying to read pdbs/2fb4.pdb open_and_read_pdb(): Finished reading pdbs/2fb4.pdb ############========== now at pdbs/2fb4.pdb 70 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ------- changing CYS 136 to CSS because of disulfide -------- ------- changing CYS 195 to CSS because of disulfide -------- ------- changing CYS 213 to CSS because of disulfide -------- ------- changing CYS 96 to CSS because of disulfide -------- ------- changing CYS 101 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ------- changing CYS 145 to CSS because of disulfide -------- ------- changing CYS 201 to CSS because of disulfide -------- ------- changing CYS 221 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2fcr.pdb open_and_read_pdb(): Finished reading pdbs/2fcr.pdb ############========== now at pdbs/2fcr.pdb 71 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2fx2.pdb open_and_read_pdb(): Finished reading pdbs/2fx2.pdb ############========== now at pdbs/2fx2.pdb 72 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1102 OXT ILE 148 20.635 9.091 113.721 1.00 17.10 open_and_read_pdb(): Trying to read pdbs/2gbp.pdb open_and_read_pdb(): Finished reading pdbs/2gbp.pdb ############========== now at pdbs/2gbp.pdb 73 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2hhb.pdb open_and_read_pdb(): Finished reading pdbs/2hhb.pdb ############========== now at pdbs/2hhb.pdb 74 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1069 OXT ARG A 141 -9.497 13.723 -9.762 8.00 16.29 Didn't type the following atom: ATOM 2236 OXT HIS B 146 -8.872 -12.062 14.505 8.00 3.00 Didn't type the following atom: ATOM 3349 OXT ARG C 141 9.641 13.536 9.545 8.00 12.60 Didn't type the following atom: ATOM 4516 OXT HIS D 146 8.809 -12.109 -14.879 8.00 8.61 open_and_read_pdb(): Trying to read pdbs/2ihl.pdb open_and_read_pdb(): Finished reading pdbs/2ihl.pdb ############========== now at pdbs/2ihl.pdb 75 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 76 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 94 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 127 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2ltn.pdb open_and_read_pdb(): Finished reading pdbs/2ltn.pdb ############========== now at pdbs/2ltn.pdb 76 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 3234 OXT ASN C 181 48.955 13.876 98.103 1.00 0.17 open_and_read_pdb(): Trying to read pdbs/2mcm.pdb open_and_read_pdb(): Finished reading pdbs/2mcm.pdb ############========== now at pdbs/2mcm.pdb 77 ===========############# ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 88 to CSS because of disulfide -------- ------- changing CYS 93 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 769 OXT ALA 112 5.643 -4.858 12.824 1.00 4.78 open_and_read_pdb(): Trying to read pdbs/2mhr.pdb open_and_read_pdb(): Finished reading pdbs/2mhr.pdb ############========== now at pdbs/2mhr.pdb 78 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 2011 OXT LEU 118 20.166 30.758 19.161 1.00 0.36 open_and_read_pdb(): Trying to read pdbs/2msb.pdb open_and_read_pdb(): Finished reading pdbs/2msb.pdb ############========== now at pdbs/2msb.pdb 79 ===========############# ------- changing CYS 128 to CSS because of disulfide -------- ------- changing CYS 195 to CSS because of disulfide -------- ------- changing CYS 209 to CSS because of disulfide -------- ------- changing CYS 217 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2ovo.pdb open_and_read_pdb(): Finished reading pdbs/2ovo.pdb ############========== now at pdbs/2ovo.pdb 80 ===========############# ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2por.pdb open_and_read_pdb(): Finished reading pdbs/2por.pdb ############========== now at pdbs/2por.pdb 81 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2prk.pdb open_and_read_pdb(): Finished reading pdbs/2prk.pdb ############========== now at pdbs/2prk.pdb 82 ===========############# ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 123 to CSS because of disulfide -------- ------- changing CYS 178 to CSS because of disulfide -------- ------- changing CYS 249 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2rhe.pdb open_and_read_pdb(): Finished reading pdbs/2rhe.pdb ############========== now at pdbs/2rhe.pdb 83 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 89 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2rn2.pdb open_and_read_pdb(): Finished reading pdbs/2rn2.pdb ############========== now at pdbs/2rn2.pdb 84 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1238 OXT VAL 155 3.534 29.522 4.107 1.00 1.15 open_and_read_pdb(): Trying to read pdbs/2sga.pdb open_and_read_pdb(): Finished reading pdbs/2sga.pdb ############========== now at pdbs/2sga.pdb 85 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 191 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1265 OXT LEU 242 0.782 2.770 16.459 1.00 7.45 open_and_read_pdb(): Trying to read pdbs/2sn3.pdb open_and_read_pdb(): Finished reading pdbs/2sn3.pdb ############========== now at pdbs/2sn3.pdb 86 ===========############# ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2trx.pdb open_and_read_pdb(): Finished reading pdbs/2trx.pdb ############========== now at pdbs/2trx.pdb 87 ===========############# ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/2utg.pdb open_and_read_pdb(): Finished reading pdbs/2utg.pdb ############========== now at pdbs/2utg.pdb 88 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 69 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 548 OXT MET A 70 37.169 18.299 -11.586 1.00 2.76 open_and_read_pdb(): Trying to read pdbs/2wrp.pdb open_and_read_pdb(): Finished reading pdbs/2wrp.pdb ############========== now at pdbs/2wrp.pdb 89 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 875 OXT TRP W 1 2.930 12.023 -10.656 1.00 3.86 open_and_read_pdb(): Trying to read pdbs/2zta.pdb open_and_read_pdb(): Finished reading pdbs/2zta.pdb ############========== now at pdbs/2zta.pdb 90 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3app.pdb open_and_read_pdb(): Finished reading pdbs/3app.pdb ############========== now at pdbs/3app.pdb 91 ===========############# ------- changing CYS 249 to CSS because of disulfide -------- ------- changing CYS 283 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3b5c.pdb open_and_read_pdb(): Finished reading pdbs/3b5c.pdb ############========== now at pdbs/3b5c.pdb 92 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3bcl.pdb open_and_read_pdb(): Finished reading pdbs/3bcl.pdb ############========== now at pdbs/3bcl.pdb 93 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3c2c.pdb open_and_read_pdb(): Finished reading pdbs/3c2c.pdb ############========== now at pdbs/3c2c.pdb 94 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 861 OXT LYS 112 22.250 -2.180 36.590 1.00 9.09 open_and_read_pdb(): Trying to read pdbs/3cla.pdb open_and_read_pdb(): Finished reading pdbs/3cla.pdb ############========== now at pdbs/3cla.pdb 95 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3dfr.pdb open_and_read_pdb(): Finished reading pdbs/3dfr.pdb ############========== now at pdbs/3dfr.pdb 96 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3ebx.pdb open_and_read_pdb(): Finished reading pdbs/3ebx.pdb ############========== now at pdbs/3ebx.pdb 97 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ------- changing CYS 43 to CSS because of disulfide -------- ------- changing CYS 54 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ------- changing CYS 60 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 568 OXTAASN 62 26.944 11.211 16.432 0.50 0.00 open_and_read_pdb(): Trying to read pdbs/3est.pdb open_and_read_pdb(): Finished reading pdbs/3est.pdb ############========== now at pdbs/3est.pdb 98 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 136 to CSS because of disulfide -------- ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 182 to CSS because of disulfide -------- ------- changing CYS 191 to CSS because of disulfide -------- ------- changing CYS 201 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3fxn.pdb open_and_read_pdb(): Finished reading pdbs/3fxn.pdb ############========== now at pdbs/3fxn.pdb 99 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3grs.pdb open_and_read_pdb(): Finished reading pdbs/3grs.pdb ############========== now at pdbs/3grs.pdb 100 ===========############# ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 3615 OXT ARG 478 99.792 44.793 28.398 1.00 18.58 open_and_read_pdb(): Trying to read pdbs/3lzm.pdb open_and_read_pdb(): Finished reading pdbs/3lzm.pdb ############========== now at pdbs/3lzm.pdb 101 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3rp2.pdb open_and_read_pdb(): Finished reading pdbs/3rp2.pdb ############========== now at pdbs/3rp2.pdb 102 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 136 to CSS because of disulfide -------- ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 182 to CSS because of disulfide -------- ------- changing CYS 201 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/3sgb.pdb open_and_read_pdb(): Finished reading pdbs/3sgb.pdb ############========== now at pdbs/3sgb.pdb 103 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 191 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1310 OXT TYR E 242 -10.317 35.858 21.204 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/451c.pdb open_and_read_pdb(): Finished reading pdbs/451c.pdb ############========== now at pdbs/451c.pdb 104 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 388 AE1 GLN 53 15.950 -20.702 26.247 1.00 7.50 Didn't type the following atom: ATOM 599 AE1 GLN 81 6.990 -7.761 5.449 1.00 11.10 open_and_read_pdb(): Trying to read pdbs/4dfr.pdb open_and_read_pdb(): Finished reading pdbs/4dfr.pdb ############========== now at pdbs/4dfr.pdb 105 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/4enl.pdb open_and_read_pdb(): Finished reading pdbs/4enl.pdb ############========== now at pdbs/4enl.pdb 106 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 3289 OXT LEU 436 120.095 46.641 40.149 1.00 0.26 open_and_read_pdb(): Trying to read pdbs/4icb.pdb open_and_read_pdb(): Finished reading pdbs/4icb.pdb ############========== now at pdbs/4icb.pdb 107 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/4ins.pdb open_and_read_pdb(): Finished reading pdbs/4ins.pdb ############========== now at pdbs/4ins.pdb 108 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 20 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 419 OXT ALA B 30 2.226 20.205 15.000 1.00 1.41 open_and_read_pdb(): Trying to read pdbs/4ptp.pdb open_and_read_pdb(): Finished reading pdbs/4ptp.pdb ############========== now at pdbs/4ptp.pdb 109 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 128 to CSS because of disulfide -------- ------- changing CYS 136 to CSS because of disulfide -------- ------- changing CYS 157 to CSS because of disulfide -------- ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 182 to CSS because of disulfide -------- ------- changing CYS 191 to CSS because of disulfide -------- ------- changing CYS 201 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- ------- changing CYS 232 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1629 OXT ASN 245 9.241 24.347 38.814 1.00 8.31 open_and_read_pdb(): Trying to read pdbs/5cpa.pdb open_and_read_pdb(): Finished reading pdbs/5cpa.pdb ############========== now at pdbs/5cpa.pdb 110 ===========############# ------- changing CYS 138 to CSS because of disulfide -------- ------- changing CYS 161 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 4 plot_file= 0 Didn't type the following atom: ATOM 2437 OXT ASN 307 -16.470 24.368 -29.022 1.00 13.97 open_and_read_pdb(): Trying to read pdbs/5cyt.pdb open_and_read_pdb(): Finished reading pdbs/5cyt.pdb ############========== now at pdbs/5cyt.pdb 111 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 92 AE2 GLN R 12 -2.838 -18.051 10.463 1.00 6.66 Didn't type the following atom: ATOM 120 AE1 GLN R 16 3.728 -22.211 15.401 1.00 9.46 Didn't type the following atom: ATOM 121 AE2 GLN R 16 5.332 -22.335 13.833 1.00 6.22 Didn't type the following atom: ATOM 229 AD1 ASN R 31 9.629 -13.253 27.357 1.00 0.00 Didn't type the following atom: ATOM 230 AD2 ASN R 31 8.080 -14.831 26.902 1.00 0.00 Didn't type the following atom: ATOM 394 AD1 ASN R 52 17.679 -11.478 16.528 1.00 0.00 Didn't type the following atom: ATOM 395 AD2 ASN R 52 19.374 -10.920 17.835 1.00 0.00 Didn't type the following atom: ATOM 459 AD1 ASN R 60 10.265 0.178 14.579 1.00 1.20 Didn't type the following atom: ATOM 468 AD2 ASN R 61 3.105 0.120 15.628 1.00 6.69 Didn't type the following atom: ATOM 544 AD1 ASN R 70 13.097 -13.304 3.515 1.00 0.33 open_and_read_pdb(): Trying to read pdbs/5p21.pdb open_and_read_pdb(): Finished reading pdbs/5p21.pdb ############========== now at pdbs/5p21.pdb 112 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/5pal.pdb open_and_read_pdb(): Finished reading pdbs/5pal.pdb ############========== now at pdbs/5pal.pdb 113 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/5pti.pdb CYS5 / SG CYS55 / SG adding sulpur bridge CYS14 / SG CYS38 / SG adding sulpur bridge CYS30 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/5pti.pdb ############========== now at pdbs/5pti.pdb 114 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/5rub.pdb open_and_read_pdb(): Finished reading pdbs/5rub.pdb ############========== now at pdbs/5rub.pdb 115 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/5rxn.pdb open_and_read_pdb(): Finished reading pdbs/5rxn.pdb ############========== now at pdbs/5rxn.pdb 116 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/5tim.pdb open_and_read_pdb(): Finished reading pdbs/5tim.pdb ############========== now at pdbs/5tim.pdb 117 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/6ebx.pdb open_and_read_pdb(): Finished reading pdbs/6ebx.pdb ############========== now at pdbs/6ebx.pdb 118 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ------- changing CYS 43 to CSS because of disulfide -------- ------- changing CYS 54 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ------- changing CYS 60 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 475 OXT ASN A 62 8.449 2.350 21.505 1.00 12.13 Didn't type the following atom: ATOM 957 OXT ASN B 62 13.890 -7.211 25.516 1.00 0.07 open_and_read_pdb(): Trying to read pdbs/6rlx.pdb open_and_read_pdb(): Finished reading pdbs/6rlx.pdb ############========== now at pdbs/6rlx.pdb 119 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 20 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 599 OXT CSS C 20 28.065 22.235 30.272 1.00 3.55 open_and_read_pdb(): Trying to read pdbs/6rxn.pdb open_and_read_pdb(): Finished reading pdbs/6rxn.pdb ############========== now at pdbs/6rxn.pdb 120 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 369 OXT ALA 52 4.468 8.315 13.412 1.00 2.33 open_and_read_pdb(): Trying to read pdbs/6xia.pdb open_and_read_pdb(): Finished reading pdbs/6xia.pdb ############========== now at pdbs/6xia.pdb 121 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 3045 OXT GLY 387 4.697 -11.959 32.765 1.00 14.41 open_and_read_pdb(): Trying to read pdbs/7aat.pdb open_and_read_pdb(): Finished reading pdbs/7aat.pdb ############========== now at pdbs/7aat.pdb 122 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/7rsa.pdb open_and_read_pdb(): Finished reading pdbs/7rsa.pdb ############========== now at pdbs/7rsa.pdb 123 ===========############# ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 40 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ------- changing CYS 72 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 110 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 2008 OXT VAL 124 41.303 16.985 19.124 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/8dfr.pdb open_and_read_pdb(): Finished reading pdbs/8dfr.pdb ############========== now at pdbs/8dfr.pdb 124 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/8fab.pdb open_and_read_pdb(): Finished reading pdbs/8fab.pdb ############========== now at pdbs/8fab.pdb 125 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ------- changing CYS 134 to CSS because of disulfide -------- ------- changing CYS 193 to CSS because of disulfide -------- ------- changing CYS 96 to CSS because of disulfide -------- ------- changing CYS 148 to CSS because of disulfide -------- ------- changing CYS 204 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/8rxn.pdb open_and_read_pdb(): Finished reading pdbs/8rxn.pdb ############========== now at pdbs/8rxn.pdb 126 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/9pti.pdb open_and_read_pdb(): Finished reading pdbs/9pti.pdb ############========== now at pdbs/9pti.pdb 127 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/9rnt.pdb open_and_read_pdb(): Finished reading pdbs/9rnt.pdb ############========== now at pdbs/9rnt.pdb 128 ===========############# ------- changing CYS 2 to CSS because of disulfide -------- ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 10 to CSS because of disulfide -------- ------- changing CYS 103 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 797 OXT THR 104 5.661 2.035 8.050 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/9wga.pdb open_and_read_pdb(): Finished reading pdbs/9wga.pdb ############========== now at pdbs/9wga.pdb 129 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 40 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ------- changing CYS 60 to CSS because of disulfide -------- ------- changing CYS 61 to CSS because of disulfide -------- ------- changing CYS 67 to CSS because of disulfide -------- ------- changing CYS 74 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 83 to CSS because of disulfide -------- ------- changing CYS 89 to CSS because of disulfide -------- ------- changing CYS 98 to CSS because of disulfide -------- ------- changing CYS 103 to CSS because of disulfide -------- ------- changing CYS 104 to CSS because of disulfide -------- ------- changing CYS 110 to CSS because of disulfide -------- ------- changing CYS 117 to CSS because of disulfide -------- ------- changing CYS 121 to CSS because of disulfide -------- ------- changing CYS 126 to CSS because of disulfide -------- ------- changing CYS 132 to CSS because of disulfide -------- ------- changing CYS 141 to CSS because of disulfide -------- ------- changing CYS 146 to CSS because of disulfide -------- ------- changing CYS 147 to CSS because of disulfide -------- ------- changing CYS 153 to CSS because of disulfide -------- ------- changing CYS 160 to CSS because of disulfide -------- ------- changing CYS 164 to CSS because of disulfide -------- ------- changing CYS 169 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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 1167 OXT ALA A 171 15.156 -15.053 19.304 1.00 0.00 I'm done! 2200.74u 5.18s 37:21 98% 0+22k 2840+1253io 22pf+0w