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/obs/ [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 68 pdb files (longest filename 9 characters) 116l.pdb 156b.pdb 1abk.pdb 1abp.pdb 1abx.pdb 1ace.pdb 1act.pdb 1ada.pdb 1afg.pdb 1afn.pdb 1ak3.pdb 1alp.pdb 1alr.pdb 1anh.pdb 1apd.pdb 1asi.pdb 1aza.pdb 1baa.pdb 1bjl.pdb 1cab.pdb 1cae.pdb 1cd4.pdb 1ci2.pdb 1cln.pdb 1cpk.pdb 1dhb.pdb 1dri.pdb 1eip.pdb 1end.pdb 1fnr.pdb 1gap.pdb 1gbp.pdb 1gcr.pdb 1gmf.pdb 1gn5.pdb 1gsr.pdb 1gyi.pdb 1hft.pdb 1hid.pdb 1hmg.pdb 1hmx.pdb 1lrd.pdb 1mev.pdb 1omf.pdb 1ora.pdb 1pab.pdb 1pel.pdb 1pgk.pdb 1phy.pdb 1ptc.pdb 1r04.pdb 1r1e.pdb 1rsl.pdb 1sod.pdb 1srt.pdb 1tbs.pdb 1tct.pdb 1trt.pdb 1ts1.pdb 1vaa.pdb 1yhx.pdb 251c.pdb 2adk.pdb 2bcl.pdb 2grs.pdb 2hvt.pdb 3fab.pdb 7atc.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/obs/116l.pdb open_and_read_pdb(): Finished reading pdbs/obs/116l.pdb ############========== now at pdbs/obs/116l.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/obs/156b.pdb open_and_read_pdb(): Finished reading pdbs/obs/156b.pdb ############========== now at pdbs/obs/156b.pdb 1 ===========############# 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/obs/1abk.pdb open_and_read_pdb(): Finished reading pdbs/obs/1abk.pdb ############========== now at pdbs/obs/1abk.pdb 2 ===========############# 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/obs/1abp.pdb open_and_read_pdb(): Finished reading pdbs/obs/1abp.pdb ############========== now at pdbs/obs/1abp.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/obs/1abx.pdb open_and_read_pdb(): Finished reading pdbs/obs/1abx.pdb ############========== now at pdbs/obs/1abx.pdb 4 ===========############# 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/obs/1ace.pdb open_and_read_pdb(): Finished reading pdbs/obs/1ace.pdb ############========== now at pdbs/obs/1ace.pdb 5 ===========############# ------- changing CYS 67 to CSS because of disulfide -------- ------- changing CYS 94 to CSS because of disulfide -------- ------- changing CYS 254 to CSS because of disulfide -------- ------- changing CYS 265 to CSS because of disulfide -------- ------- changing CYS 402 to CSS because of disulfide -------- ------- changing CYS 521 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 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/obs/1act.pdb open_and_read_pdb(): Finished reading pdbs/obs/1act.pdb ############========== now at pdbs/obs/1act.pdb 6 ===========############# ------- changing CYS 67 to CSS because of disulfide -------- ------- changing CYS 94 to CSS because of disulfide -------- ------- changing CYS 254 to CSS because of disulfide -------- ------- changing CYS 265 to CSS because of disulfide -------- ------- changing CYS 402 to CSS because of disulfide -------- ------- changing CYS 521 to 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/obs/1ada.pdb open_and_read_pdb(): Finished reading pdbs/obs/1ada.pdb ############========== now at pdbs/obs/1ada.pdb 7 ===========############# 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/obs/1afg.pdb open_and_read_pdb(): Finished reading pdbs/obs/1afg.pdb ############========== now at pdbs/obs/1afg.pdb 8 ===========############# 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/obs/1afn.pdb open_and_read_pdb(): Finished reading pdbs/obs/1afn.pdb ############========== now at pdbs/obs/1afn.pdb 9 ===========############# 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/obs/1ak3.pdb open_and_read_pdb(): Finished reading pdbs/obs/1ak3.pdb ############========== now at pdbs/obs/1ak3.pdb 10 ===========############# 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/obs/1alp.pdb open_and_read_pdb(): Finished reading pdbs/obs/1alp.pdb ############========== now at pdbs/obs/1alp.pdb 11 ===========############# ------- 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 191 to CSS because of disulfide -------- ------- changing CYS 220 to 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/obs/1alr.pdb open_and_read_pdb(): Finished reading pdbs/obs/1alr.pdb ############========== now at pdbs/obs/1alr.pdb 12 ===========############# 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/obs/1anh.pdb open_and_read_pdb(): Finished reading pdbs/obs/1anh.pdb ############========== now at pdbs/obs/1anh.pdb 13 ===========############# ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 178 to CSS because of disulfide -------- ------- changing CYS 286 to CSS because of disulfide -------- ------- changing CYS 336 to 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/obs/1apd.pdb CYS8 / SG CYS114 / SG adding sulpur bridge CYS41 / SG CYS165 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/obs/1apd.pdb ############========== now at pdbs/obs/1apd.pdb 14 ===========############# ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ------- changing CYS 114 to CSS because of disulfide -------- ------- changing CYS 165 to 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/obs/1asi.pdb open_and_read_pdb(): Finished reading pdbs/obs/1asi.pdb ############========== now at pdbs/obs/1asi.pdb 15 ===========############# 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/obs/1aza.pdb open_and_read_pdb(): Finished reading pdbs/obs/1aza.pdb ############========== now at pdbs/obs/1aza.pdb 16 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- 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/obs/1baa.pdb open_and_read_pdb(): Finished reading pdbs/obs/1baa.pdb ############========== now at pdbs/obs/1baa.pdb 17 ===========############# ------- changing CYS 23 to CSS because of disulfide -------- ------- changing CYS 85 to CSS because of disulfide -------- ------- changing CYS 97 to CSS because of disulfide -------- ------- changing CYS 105 to CSS because of disulfide -------- ------- changing CYS 204 to CSS because of disulfide -------- ------- changing CYS 236 to 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/obs/1bjl.pdb open_and_read_pdb(): Finished reading pdbs/obs/1bjl.pdb ############========== now at pdbs/obs/1bjl.pdb 18 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 90 to CSS because of disulfide -------- ------- changing CYS 139 to CSS because of disulfide -------- ------- changing CYS 198 to CSS because of disulfide -------- ------- changing CYS 216 to 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/obs/1cab.pdb open_and_read_pdb(): Finished reading pdbs/obs/1cab.pdb ############========== now at pdbs/obs/1cab.pdb 19 ===========############# 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/obs/1cae.pdb open_and_read_pdb(): Finished reading pdbs/obs/1cae.pdb ############========== now at pdbs/obs/1cae.pdb 20 ===========############# 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/obs/1cd4.pdb open_and_read_pdb(): Finished reading pdbs/obs/1cd4.pdb ############========== now at pdbs/obs/1cd4.pdb 21 ===========############# ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 130 to CSS because of disulfide -------- ------- changing CYS 159 to 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/obs/1ci2.pdb open_and_read_pdb(): Finished reading pdbs/obs/1ci2.pdb ############========== now at pdbs/obs/1ci2.pdb 22 ===========############# 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/obs/1cln.pdb open_and_read_pdb(): Finished reading pdbs/obs/1cln.pdb ############========== now at pdbs/obs/1cln.pdb 23 ===========############# 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/obs/1cpk.pdb open_and_read_pdb(): Finished reading pdbs/obs/1cpk.pdb ############========== now at pdbs/obs/1cpk.pdb 24 ===========############# 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 2863 OXT PHE E 350 5.019 19.939 -13.118 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/obs/1dhb.pdb open_and_read_pdb(): Finished reading pdbs/obs/1dhb.pdb ############========== now at pdbs/obs/1dhb.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/obs/1dri.pdb open_and_read_pdb(): Finished reading pdbs/obs/1dri.pdb ############========== now at pdbs/obs/1dri.pdb 26 ===========############# 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/obs/1eip.pdb open_and_read_pdb(): Finished reading pdbs/obs/1eip.pdb ############========== now at pdbs/obs/1eip.pdb 27 ===========############# 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/obs/1end.pdb open_and_read_pdb(): Finished reading pdbs/obs/1end.pdb ############========== now at pdbs/obs/1end.pdb 28 ===========############# 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/obs/1fnr.pdb open_and_read_pdb(): Finished reading pdbs/obs/1fnr.pdb ############========== now at pdbs/obs/1fnr.pdb 29 ===========############# 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/obs/1gap.pdb open_and_read_pdb(): Finished reading pdbs/obs/1gap.pdb ############========== now at pdbs/obs/1gap.pdb 30 ===========############# 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/obs/1gbp.pdb open_and_read_pdb(): Finished reading pdbs/obs/1gbp.pdb ############========== now at pdbs/obs/1gbp.pdb 31 ===========############# 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/obs/1gcr.pdb open_and_read_pdb(): Finished reading pdbs/obs/1gcr.pdb ############========== now at pdbs/obs/1gcr.pdb 32 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 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/obs/1gmf.pdb open_and_read_pdb(): Finished reading pdbs/obs/1gmf.pdb ############========== now at pdbs/obs/1gmf.pdb 33 ===========############# ------- changing CYS 54 to CSS because of disulfide -------- ------- changing CYS 88 to CSS because of disulfide -------- ------- changing CYS 96 to CSS because of disulfide -------- ------- changing CYS 121 to 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/obs/1gn5.pdb open_and_read_pdb(): Finished reading pdbs/obs/1gn5.pdb ############========== now at pdbs/obs/1gn5.pdb 34 ===========############# 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/obs/1gsr.pdb open_and_read_pdb(): Finished reading pdbs/obs/1gsr.pdb ############========== now at pdbs/obs/1gsr.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 Didn't type the following atom: ATOM 3338 OXT GLN B 207 38.865 32.894 24.423 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/obs/1gyi.pdb open_and_read_pdb(): Finished reading pdbs/obs/1gyi.pdb ############========== now at pdbs/obs/1gyi.pdb 36 ===========############# 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/obs/1hft.pdb open_and_read_pdb(): Finished reading pdbs/obs/1hft.pdb ############========== now at pdbs/obs/1hft.pdb 37 ===========############# ------- changing CYS 49 to CSS because of disulfide -------- ------- changing CYS 57 to CSS because of disulfide -------- ------- changing CYS 186 to CSS because of disulfide -------- ------- changing CYS 209 to 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/obs/1hid.pdb open_and_read_pdb(): Finished reading pdbs/obs/1hid.pdb ############========== now at pdbs/obs/1hid.pdb 38 ===========############# 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/obs/1hmg.pdb open_and_read_pdb(): Finished reading pdbs/obs/1hmg.pdb ############========== now at pdbs/obs/1hmg.pdb 39 ===========############# ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 52 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 76 to CSS because of disulfide -------- ------- changing CYS 97 to CSS because of disulfide -------- ------- changing CYS 139 to CSS because of disulfide -------- ------- changing CYS 277 to CSS because of disulfide -------- ------- changing CYS 281 to CSS because of disulfide -------- ------- changing CYS 305 to CSS because of disulfide -------- ------- changing CYS 137 to CSS because of disulfide -------- ------- changing CYS 144 to CSS because of disulfide -------- ------- changing CYS 148 to 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 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 ATOM 2806 O ILE B 18 41.547 9.046 43.464 1.00 27.64 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 ATOM 2831 NE1 TRP B 21 42.498 13.498 37.100 1.00 3.61 HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 ATOM 158 ND2 ASN A 22 30.402 9.250 38.737 1.00 51.45 HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2574 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 ATOM 276 CB ASN A 38 35.538 15.114 34.419 1.00 2.86 HETATM 2556 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2550 O6 NAG a 1 37.438 14.895 39.132 1.00 0.00 ATOM 268 O THR A 37 34.700 12.078 34.061 1.00 1.45 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2543 C6 NAG a 1 36.076 15.568 39.371 1.00 0.00 ATOM 278 OD1 ASN A 38 33.875 16.534 35.345 1.00 16.75 HETATM 2574 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2543 C6 NAG a 1 36.076 15.568 39.371 1.00 0.00 HETATM 2549 O5 NAG a 1 35.968 16.695 37.193 1.00 0.37 HETATM 2556 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 ATOM 903 OE1 GLU A 119 24.716 68.144 36.567 1.00 9.65 HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 ATOM 2027 NH2 ARG A 261 27.441 66.494 35.157 1.00 27.72 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 ATOM 923 CD1 ILE A 121 21.669 73.082 36.117 1.00 0.81 HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 ATOM 921 CG1 ILE A 121 22.038 73.059 34.615 1.00 1.13 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 ATOM 1988 OH TYR A 257 24.165 74.979 32.105 1.00 5.55 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 ATOM 2026 NH1 ARG A 261 26.899 64.212 35.843 1.00 34.13 HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2557 O4 NAG a 3 36.928 18.127 40.206 1.00 0.00 HETATM 2542 C5 NAG a 1 36.388 16.839 38.536 1.00 0.79 HETATM 2548 O4 NAG a 1 36.928 18.127 40.206 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2557 O4 NAG a 3 36.928 18.127 40.206 1.00 0.00 HETATM 2547 O3 NAG a 1 36.253 20.678 38.660 1.00 42.33 HETATM 2548 O4 NAG a 1 36.928 18.127 40.206 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2548 O4 NAG a 1 36.928 18.127 40.206 1.00 0.00 HETATM 2557 O4 NAG a 3 36.928 18.127 40.206 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2556 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 HETATM 2549 O5 NAG a 1 35.968 16.695 37.193 1.00 0.37 HETATM 2543 C6 NAG a 1 36.076 15.568 39.371 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2548 O4 NAG a 1 36.928 18.127 40.206 1.00 0.00 HETATM 2540 C3 NAG a 1 36.433 19.311 38.200 1.00 1.82 HETATM 2557 O4 NAG a 3 36.928 18.127 40.206 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2557 O4 NAG a 3 36.928 18.127 40.206 1.00 0.00 HETATM 2541 C4 NAG a 1 35.915 18.159 39.090 1.00 13.24 HETATM 2548 O4 NAG a 1 36.928 18.127 40.206 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2550 O6 NAG a 1 37.438 14.895 39.132 1.00 0.00 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2574 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 HETATM 2542 C5 NAG a 1 36.388 16.839 38.536 1.00 0.79 HETATM 2556 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2574 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 HETATM 2543 C6 NAG a 1 36.076 15.568 39.371 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2574 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 HETATM 2543 C6 NAG a 1 36.076 15.568 39.371 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2560 C1 FUC a 2 23.574 72.286 40.732 1.00 0.00 ATOM 596 O ASN A 81 19.748 64.185 38.874 1.00 12.91 HETATM 2575 C1 NAG a 3 23.574 72.286 40.732 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 HETATM 2570 O6 NAG a 3 22.590 71.457 40.047 1.00 13.82 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 HETATM 2561 C2 FUC a 2 24.252 73.159 39.736 1.00 0.65 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2560 C1 FUC a 2 23.574 72.286 40.732 1.00 0.00 HETATM 2575 C1 NAG a 3 23.574 72.286 40.732 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 HETATM 2562 C3 FUC a 2 23.452 74.367 39.337 1.00 0.00 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 HETATM 2567 O3 FUC a 2 23.680 75.304 38.302 1.00 18.13 HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2560 C1 FUC a 2 23.574 72.286 40.732 1.00 0.00 HETATM 2575 C1 NAG a 3 23.574 72.286 40.732 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2575 C1 NAG a 3 23.574 72.286 40.732 1.00 0.00 HETATM 2560 C1 FUC a 2 23.574 72.286 40.732 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2575 C1 NAG a 3 23.574 72.286 40.732 1.00 0.00 HETATM 2560 C1 FUC a 2 23.574 72.286 40.732 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2556 C6 NAG a 3 36.076 15.568 39.371 1.00 0.00 HETATM 2543 C6 NAG a 1 36.076 15.568 39.371 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2550 O6 NAG a 1 37.438 14.895 39.132 1.00 0.00 HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2572 O2 NAG a 3 24.804 72.363 38.732 1.00 0.00 HETATM 2570 O6 NAG a 3 22.590 71.457 40.047 1.00 13.82 HETATM 2566 O2 FUC a 2 24.804 72.363 38.732 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 ATOM 128 ND1 HIS A 18 41.269 9.252 36.658 1.00 4.23 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 ATOM 2834 CZ2 TRP B 21 42.358 14.960 35.149 1.00 7.44 HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 ATOM 2831 NE1 TRP B 21 42.498 13.498 37.100 1.00 3.61 HETATM 2550 O6 NAG a 1 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 2555 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 ATOM 2820 CA GLY B 20 45.534 9.747 40.528 1.00 6.57 HETATM 2573 O6 NAG a 3 37.438 14.895 39.132 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6704 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 ATOM 4261 CE1 HIS C 18 43.420 4.153 0.208 1.00 6.82 HETATM 6681 O6 NAG c 1 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6686 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 ATOM 4259 ND1 HIS C 18 43.952 3.032 -0.271 1.00 4.56 HETATM 6681 O6 NAG c 1 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6686 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 ATOM 4399 O THR C 37 42.666 9.737 -3.605 1.00 2.51 HETATM 6704 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 ATOM 4409 OD1 ASN C 38 38.325 11.273 -3.519 1.00 16.20 HETATM 6674 C6 NAG c 1 36.935 6.750 -3.958 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6686 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 ATOM 4407 CB ASN C 38 39.954 10.343 -2.053 1.00 2.40 HETATM 6704 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6686 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 ATOM 4399 O THR C 37 42.666 9.737 -3.605 1.00 2.51 HETATM 6681 O6 NAG c 1 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 HETATM 6680 O5 NAG c 1 37.096 8.729 -2.568 1.00 0.84 HETATM 6674 C6 NAG c 1 36.935 6.750 -3.958 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 ATOM 4407 CB ASN C 38 39.954 10.343 -2.053 1.00 2.40 HETATM 6705 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 ATOM 5035 OE2 GLU C 119 -4.846 36.547 3.333 1.00 7.81 HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6706 C1 NAG c 3 -12.448 36.529 3.115 1.00 0.00 ATOM 5034 OE1 GLU C 119 -6.605 37.186 4.673 1.00 8.84 HETATM 6691 C1 FUC c 2 -12.448 36.529 3.115 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 HETATM 6693 C3 FUC c 2 -13.506 38.424 4.337 1.00 0.00 HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 ATOM 5440 OD1 ASP C 172 -11.462 41.818 13.675 1.00 33.59 HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 ATOM 5459 CE2 PHE C 174 -8.423 40.629 11.746 1.00 16.94 HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 ATOM 6157 NH1 ARG C 261 -2.934 34.762 5.612 1.00 37.16 HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6681 O6 NAG c 1 37.706 5.850 -3.085 1.00 0.00 ATOM 6586 OG1 THR C 318 37.554 12.179 0.791 1.00 0.00 HETATM 6686 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6679 O4 NAG c 1 34.192 6.815 -2.778 1.00 0.00 HETATM 6678 O3 NAG c 1 32.997 9.258 -1.657 1.00 41.48 HETATM 6688 O4 NAG c 3 34.192 6.815 -2.778 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6679 O4 NAG c 1 34.192 6.815 -2.778 1.00 0.00 HETATM 6688 O4 NAG c 3 34.192 6.815 -2.778 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6705 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 HETATM 6680 O5 NAG c 1 37.096 8.729 -2.568 1.00 0.84 HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6688 O4 NAG c 3 34.192 6.815 -2.778 1.00 0.00 HETATM 6673 C5 NAG c 1 36.311 7.622 -2.839 1.00 1.49 HETATM 6679 O4 NAG c 1 34.192 6.815 -2.778 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6688 O4 NAG c 3 34.192 6.815 -2.778 1.00 0.00 HETATM 6676 C8 NAG c 1 34.316 11.045 1.779 1.00 7.98 HETATM 6679 O4 NAG c 1 34.192 6.815 -2.778 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6688 O4 NAG c 3 34.192 6.815 -2.778 1.00 0.00 HETATM 6671 C3 NAG c 1 34.395 8.969 -1.787 1.00 1.88 HETATM 6679 O4 NAG c 1 34.192 6.815 -2.778 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6705 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 HETATM 6672 C4 NAG c 1 34.868 8.118 -3.037 1.00 12.73 HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6674 C6 NAG c 1 36.935 6.750 -3.958 1.00 0.00 HETATM 6705 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 HETATM 6674 C6 NAG c 1 36.935 6.750 -3.958 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 HETATM 6674 C6 NAG c 1 36.935 6.750 -3.958 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6688 O4 NAG c 3 34.192 6.815 -2.778 1.00 0.00 HETATM 6673 C5 NAG c 1 36.311 7.622 -2.839 1.00 1.49 HETATM 6679 O4 NAG c 1 34.192 6.815 -2.778 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6705 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 HETATM 6672 C4 NAG c 1 34.868 8.118 -3.037 1.00 12.73 HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 HETATM 6701 O6 NAG c 3 -11.353 37.146 2.369 1.00 14.96 HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 HETATM 6698 O3 FUC c 2 -13.702 39.458 5.280 1.00 20.01 HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6706 C1 NAG c 3 -12.448 36.529 3.115 1.00 0.00 HETATM 6691 C1 FUC c 2 -12.448 36.529 3.115 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 HETATM 6693 C3 FUC c 2 -13.506 38.424 4.337 1.00 0.00 HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 HETATM 6698 O3 FUC c 2 -13.702 39.458 5.280 1.00 20.01 HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6691 C1 FUC c 2 -12.448 36.529 3.115 1.00 0.00 HETATM 6693 C3 FUC c 2 -13.506 38.424 4.337 1.00 0.00 HETATM 6706 C1 NAG c 3 -12.448 36.529 3.115 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6706 C1 NAG c 3 -12.448 36.529 3.115 1.00 0.00 HETATM 6691 C1 FUC c 2 -12.448 36.529 3.115 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6687 C6 NAG c 3 36.935 6.750 -3.958 1.00 0.00 HETATM 6674 C6 NAG c 1 36.935 6.750 -3.958 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6688 O4 NAG c 3 34.192 6.815 -2.778 1.00 0.00 HETATM 6673 C5 NAG c 1 36.311 7.622 -2.839 1.00 1.49 HETATM 6679 O4 NAG c 1 34.192 6.815 -2.778 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6703 O2 NAG c 3 -11.460 37.300 5.076 1.00 0.00 HETATM 6701 O6 NAG c 3 -11.353 37.146 2.369 1.00 14.96 HETATM 6697 O2 FUC c 2 -11.460 37.300 5.076 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6681 O6 NAG c 1 37.706 5.850 -3.085 1.00 0.00 ATOM 7146 CD1 ILE D 45 37.849 3.097 4.410 1.00 32.76 HETATM 6704 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM 6704 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 ATOM 7144 CG1 ILE D 45 37.916 4.372 5.208 1.00 0.27 HETATM 6686 O6 NAG c 3 37.706 5.850 -3.085 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10809 O6 NAG e 1 67.414 32.335 13.756 1.00 0.00 ATOM 8389 CE1 HIS E 18 67.390 26.171 16.751 1.00 7.19 HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 ATOM 8530 CG2 THR E 37 64.529 28.647 17.887 1.00 1.12 HETATM10814 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 ATOM 8527 O THR E 37 64.575 31.592 19.451 1.00 2.51 HETATM10814 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10815 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 ATOM 8537 OD1 ASN E 38 63.174 34.691 16.158 1.00 18.29 HETATM10833 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10809 O6 NAG e 1 67.414 32.335 13.756 1.00 0.00 HETATM10808 O5 NAG e 1 64.618 33.571 14.164 1.00 0.24 HETATM10814 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 ATOM 8527 O THR E 37 64.575 31.592 19.451 1.00 2.51 HETATM10809 O6 NAG e 1 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 HETATM10815 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 HETATM10809 O6 NAG e 1 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10815 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 HETATM10800 C4 NAG e 1 65.385 34.911 12.339 1.00 14.01 HETATM10833 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10819 C1 FUC e 2 36.393 68.621 -20.976 1.00 0.00 ATOM 10285 NH1 ARG E 261 36.897 60.786 -14.830 1.00 37.15 HETATM10834 C1 NAG e 3 36.393 68.621 -20.976 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10834 C1 NAG e 3 36.393 68.621 -20.976 1.00 0.00 ATOM 8855 O ASN E 81 39.397 68.048 -12.259 1.00 16.61 HETATM10819 C1 FUC e 2 36.393 68.621 -20.976 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 ATOM 9180 CG1 ILE E 121 30.770 68.279 -18.014 1.00 0.88 HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 ATOM 9588 CZ PHE E 174 28.230 63.115 -19.577 1.00 6.04 HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 ATOM 9568 OD1 ASP E 172 26.459 62.993 -23.367 1.00 36.00 HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 ATOM 10264 CG LYS E 259 31.596 64.061 -15.790 1.00 0.00 HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 ATOM 10267 NZ LYS E 259 32.735 63.075 -17.967 1.00 14.80 HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10814 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 HETATM10805 N NAG e 1 62.056 33.446 11.879 1.00 5.26 HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 HETATM10806 O3 NAG e 1 63.649 35.430 10.506 1.00 41.71 HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10815 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 HETATM10802 C6 NAG e 1 67.091 33.778 13.925 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10815 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 HETATM10800 C4 NAG e 1 65.385 34.911 12.339 1.00 14.01 HETATM10802 C6 NAG e 1 67.091 33.778 13.925 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 HETATM10801 C5 NAG e 1 65.677 33.715 13.267 1.00 1.16 HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 HETATM10805 N NAG e 1 62.056 33.446 11.879 1.00 5.26 HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10815 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 HETATM10801 C5 NAG e 1 65.677 33.715 13.267 1.00 1.16 HETATM10802 C6 NAG e 1 67.091 33.778 13.925 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10833 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 HETATM10797 C1 NAG e 1 63.298 33.258 13.649 1.00 3.33 HETATM10802 C6 NAG e 1 67.091 33.778 13.925 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 HETATM10808 O5 NAG e 1 64.618 33.571 14.164 1.00 0.24 HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 HETATM10808 O5 NAG e 1 64.618 33.571 14.164 1.00 0.24 HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10815 C6 NAG e 3 67.091 33.778 13.925 1.00 0.00 HETATM10801 C5 NAG e 1 65.677 33.715 13.267 1.00 1.16 HETATM10802 C6 NAG e 1 67.091 33.778 13.925 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 HETATM10829 O6 NAG e 3 36.256 68.872 -19.548 1.00 14.06 HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 HETATM10820 C2 FUC e 2 35.129 68.093 -21.563 1.00 0.68 HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10834 C1 NAG e 3 36.393 68.621 -20.976 1.00 0.00 HETATM10819 C1 FUC e 2 36.393 68.621 -20.976 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 HETATM10822 C4 FUC e 2 34.755 69.746 -23.086 1.00 0.00 HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10834 C1 NAG e 3 36.393 68.621 -20.976 1.00 0.00 HETATM10820 C2 FUC e 2 35.129 68.093 -21.563 1.00 0.68 HETATM10819 C1 FUC e 2 36.393 68.621 -20.976 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10819 C1 FUC e 2 36.393 68.621 -20.976 1.00 0.00 HETATM10823 C5 FUC e 2 35.859 70.650 -22.550 1.00 0.00 HETATM10834 C1 NAG e 3 36.393 68.621 -20.976 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10834 C1 NAG e 3 36.393 68.621 -20.976 1.00 0.00 HETATM10828 O5 FUC e 2 36.866 69.908 -21.693 1.00 20.19 HETATM10819 C1 FUC e 2 36.393 68.621 -20.976 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10834 C1 NAG e 3 36.393 68.621 -20.976 1.00 0.00 HETATM10819 C1 FUC e 2 36.393 68.621 -20.976 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 HETATM10808 O5 NAG e 1 64.618 33.571 14.164 1.00 0.24 HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10816 O4 NAG e 3 66.421 34.381 11.376 1.00 0.00 HETATM10807 O4 NAG e 1 66.421 34.381 11.376 1.00 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10831 O2 NAG e 3 34.747 66.976 -20.918 1.00 0.00 HETATM10829 O6 NAG e 3 36.256 68.872 -19.548 1.00 14.06 HETATM10825 O2 FUC e 2 34.747 66.976 -20.918 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 ATOM 11088 CD1 TRP F 21 67.368 25.229 13.630 1.00 9.21 HETATM10809 O6 NAG e 1 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. HETATM10814 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 ATOM 11090 NE1 TRP F 21 66.531 26.214 13.225 1.00 5.83 HETATM10809 O6 NAG e 1 67.414 32.335 13.756 1.00 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. HETATM10814 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 ATOM 11255 OE1 GLN F 42 67.265 23.139 5.343 1.00 25.01 HETATM10832 O6 NAG e 3 67.414 32.335 13.756 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/obs/1hmx.pdb open_and_read_pdb(): Finished reading pdbs/obs/1hmx.pdb ############========== now at pdbs/obs/1hmx.pdb 40 ===========############# 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/obs/1lrd.pdb open_and_read_pdb(): Finished reading pdbs/obs/1lrd.pdb ############========== now at pdbs/obs/1lrd.pdb 41 ===========############# 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/obs/1mev.pdb open_and_read_pdb(): Finished reading pdbs/obs/1mev.pdb ############========== now at pdbs/obs/1mev.pdb 42 ===========############# ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 88 to 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/obs/1omf.pdb open_and_read_pdb(): Finished reading pdbs/obs/1omf.pdb ############========== now at pdbs/obs/1omf.pdb 43 ===========############# 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/obs/1ora.pdb open_and_read_pdb(): Finished reading pdbs/obs/1ora.pdb ############========== now at pdbs/obs/1ora.pdb 44 ===========############# 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/obs/1pab.pdb open_and_read_pdb(): Finished reading pdbs/obs/1pab.pdb ############========== now at pdbs/obs/1pab.pdb 45 ===========############# 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/obs/1pel.pdb open_and_read_pdb(): Finished reading pdbs/obs/1pel.pdb ############========== now at pdbs/obs/1pel.pdb 46 ===========############# 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/obs/1pgk.pdb open_and_read_pdb(): Finished reading pdbs/obs/1pgk.pdb ############========== now at pdbs/obs/1pgk.pdb 47 ===========############# 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/obs/1phy.pdb open_and_read_pdb(): Finished reading pdbs/obs/1phy.pdb ############========== now at pdbs/obs/1phy.pdb 48 ===========############# 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/obs/1ptc.pdb open_and_read_pdb(): Finished reading pdbs/obs/1ptc.pdb ############========== now at pdbs/obs/1ptc.pdb 49 ===========############# ------- 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 -------- ------- 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= 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 401 AD2 ASN E 72 11.221 61.170 0.677 1.00 0.00 Didn't type the following atom: ATOM 905 AD2 ASN E 143 21.316 70.389 8.289 1.00 0.00 Didn't type the following atom: ATOM 1978 AD1 ASN I 43 13.730 91.635 9.014 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/obs/1r04.pdb open_and_read_pdb(): Finished reading pdbs/obs/1r04.pdb ############========== now at pdbs/obs/1r04.pdb 50 ===========############# 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/obs/1r1e.pdb open_and_read_pdb(): Finished reading pdbs/obs/1r1e.pdb ############========== now at pdbs/obs/1r1e.pdb 51 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 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/obs/1rsl.pdb open_and_read_pdb(): Finished reading pdbs/obs/1rsl.pdb ############========== now at pdbs/obs/1rsl.pdb 52 ===========############# 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/obs/1sod.pdb open_and_read_pdb(): Finished reading pdbs/obs/1sod.pdb ############========== now at pdbs/obs/1sod.pdb 53 ===========############# 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/obs/1srt.pdb open_and_read_pdb(): Finished reading pdbs/obs/1srt.pdb ############========== now at pdbs/obs/1srt.pdb 54 ===========############# 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/obs/1tbs.pdb open_and_read_pdb(): Finished reading pdbs/obs/1tbs.pdb ############========== now at pdbs/obs/1tbs.pdb 55 ===========############# ------- 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= 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/obs/1tct.pdb open_and_read_pdb(): Finished reading pdbs/obs/1tct.pdb ############========== now at pdbs/obs/1tct.pdb 56 ===========############# 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/obs/1trt.pdb open_and_read_pdb(): Finished reading pdbs/obs/1trt.pdb ############========== now at pdbs/obs/1trt.pdb 57 ===========############# 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/obs/1ts1.pdb open_and_read_pdb(): Finished reading pdbs/obs/1ts1.pdb ############========== now at pdbs/obs/1ts1.pdb 58 ===========############# 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/obs/1vaa.pdb open_and_read_pdb(): Finished reading pdbs/obs/1vaa.pdb ############========== now at pdbs/obs/1vaa.pdb 59 ===========############# ------- changing CYS 101 to CSS because of disulfide -------- ------- changing CYS 164 to CSS because of disulfide -------- ------- changing CYS 203 to CSS because of disulfide -------- ------- changing CYS 259 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- 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/obs/1yhx.pdb open_and_read_pdb(): Finished reading pdbs/obs/1yhx.pdb ############========== now at pdbs/obs/1yhx.pdb 60 ===========############# 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/obs/251c.pdb open_and_read_pdb(): Finished reading pdbs/obs/251c.pdb ############========== now at pdbs/obs/251c.pdb 61 ===========############# 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/obs/2adk.pdb open_and_read_pdb(): Finished reading pdbs/obs/2adk.pdb ############========== now at pdbs/obs/2adk.pdb 62 ===========############# 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 178 AE2 GLN 24 28.800 22.150 53.700 1.00 0.00 Didn't type the following atom: ATOM 772 AE2 GLN 101 35.150 16.100 30.850 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/obs/2bcl.pdb open_and_read_pdb(): Finished reading pdbs/obs/2bcl.pdb ############========== now at pdbs/obs/2bcl.pdb 63 ===========############# 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/obs/2grs.pdb open_and_read_pdb(): Finished reading pdbs/obs/2grs.pdb ############========== now at pdbs/obs/2grs.pdb 64 ===========############# ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 63 to 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/obs/2hvt.pdb open_and_read_pdb(): Finished reading pdbs/obs/2hvt.pdb ############========== now at pdbs/obs/2hvt.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/obs/3fab.pdb open_and_read_pdb(): Finished reading pdbs/obs/3fab.pdb ############========== now at pdbs/obs/3fab.pdb 66 ===========############# ------- 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 95 to CSS because of disulfide -------- ------- changing CYS 144 to CSS because of disulfide -------- ------- changing CYS 200 to CSS because of disulfide -------- ------- changing CYS 220 to CSS because of disulfide -------- 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/obs/7atc.pdb open_and_read_pdb(): Finished reading pdbs/obs/7atc.pdb ############========== now at pdbs/obs/7atc.pdb 67 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 I'm done! 852.931u 1.998s 14:21.46 99.2% 0+23k 1890+38io 17pf+0w