Hello: program nVradii.alpha at line 779 in source nVradii.c, Hello: which was compiled on Sep 23 1997 at 18:39:26. [Default Double] -output_format = 0.000000 [New Double ] -method = 4.000000 [Default Double] -surf_thresh = 0.000000 [Default String] -weed_level = none [Default String] -types_file = $HOME/lib/default-atom-defs.dat [GetEnvAndJoin ] $HOME/lib/default-atom-defs.dat --> /hosts/potential/usr/people/jotter/lib/default-atom-defs.dat [Default String] -res_file = $HOME/lib/default-residue-defs.dat [GetEnvAndJoin ] $HOME/lib/default-residue-defs.dat --> /hosts/potential/usr/people/jotter/lib/default-residue-defs.dat [New String ] -pdb_dir = pdbs-o/ [Default String] -types_file = nVradii_out [New String ] -outname = default-none [T/F Option ] -debug = 0 [T/F Option ] -debug1 = 1 Reading types file /hosts/potential/usr/people/jotter/lib/default-atom-defs.dat Reading residue definitions file /hosts/potential/usr/people/jotter/lib/default-residue-defs.dat will analyze the 106 pdb files (longest filename 9 characters) 1aap.pdb 1bp2.pdb 1ccr.pdb 1cdp.pdb 1cox.pdb 1crn.pdb 1cse.pdb 1ctf.pdb 1fkf.pdb 1gct.pdb 1gd1.pdb 1hne.pdb 1lz1.pdb 1mbd.pdb 1omd.pdb 1paz.pdb 1ppt.pdb 1psg.pdb 1rdg.pdb 1sar.pdb 1sgt.pdb 1snc.pdb 1ubq.pdb 2act.pdb 2alp.pdb 2apr.pdb 2aza.pdb 2cba.pdb 2cyp.pdb 2er7.pdb 2fb4.pdb 2fcr.pdb 2gbp.pdb 2ltn.pdb 2mhr.pdb 2ovo.pdb 2prk.pdb 2rhe.pdb 2sga.pdb 2trx.pdb 2utg.pdb 2wrp.pdb 3app.pdb 3bcl.pdb 3cla.pdb 3dfr.pdb 3ebx.pdb 3est.pdb 3fgf.pdb 3fxn.pdb 3grs.pdb 3lzm.pdb 3rp2.pdb 3sgb.pdb 3tln.pdb 4dfr.pdb 4enl.pdb 4ins.pdb 4ptp.pdb 5cpa.pdb 5p21.pdb 5pti.pdb 5rub.pdb 6rxn.pdb 6xia.pdb 7rsa.pdb 8dfr.pdb 9wga.pdb 1ake.pdb 1dfn.pdb 1lmb.pdb 1pk4.pdb 1rop.pdb 2fx2.pdb 2zta.pdb 4icb.pdb 5tim.pdb 5pal.pdb 9rnt.pdb 8rxn.pdb 1dr1.pdb 1fxd.pdb 1ppn.pdb 1thm.pdb 1lz3.pdb 6ebx.pdb 6rlx.pdb 7aat.pdb 8fab.pdb 1end.pdb 1gpr.pdb 1aaj.pdb 1cpc.pdb 1cmb.pdb 1hel.pdb 2sn3.pdb 2msb.pdb 2por.pdb 2rn2.pdb 1pgx.pdb 1rms.pdb 1plc.pdb 1ofv.pdb 1ifc.pdb 1ezm.pdb 2mcm.pdb open_and_read_pdb(): Trying to read pdbs-o/1aap.pdb open_and_read_pdb(): Finished reading pdbs-o/1aap.pdb ############========== now at pdbs-o/1aap.pdb 0 ===========############# ------- 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= 536918032 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-o/1bp2.pdb open_and_read_pdb(): Finished reading pdbs-o/1bp2.pdb ############========== now at pdbs-o/1bp2.pdb 1 ===========############# ------- 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= 536918032 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-o/1ccr.pdb open_and_read_pdb(): Finished reading pdbs-o/1ccr.pdb ############========== now at pdbs-o/1ccr.pdb 2 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 warning : Did not find third_vertex [ HEM1 / CBB ] warning : Did not find third_vertex [ HEM1 / CBC ] open_and_read_pdb(): Trying to read pdbs-o/1cdp.pdb open_and_read_pdb(): Finished reading pdbs-o/1cdp.pdb ############========== now at pdbs-o/1cdp.pdb 3 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1cox.pdb open_and_read_pdb(): Finished reading pdbs-o/1cox.pdb ############========== now at pdbs-o/1cox.pdb 4 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1crn.pdb open_and_read_pdb(): Finished reading pdbs-o/1crn.pdb ############========== now at pdbs-o/1crn.pdb 5 ===========############# ------- 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= 536918032 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-o/1cse.pdb open_and_read_pdb(): Finished reading pdbs-o/1cse.pdb ############========== now at pdbs-o/1cse.pdb 6 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1ctf.pdb open_and_read_pdb(): Finished reading pdbs-o/1ctf.pdb ############========== now at pdbs-o/1ctf.pdb 7 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1fkf.pdb open_and_read_pdb(): Finished reading pdbs-o/1fkf.pdb ############========== now at pdbs-o/1fkf.pdb 8 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1gct.pdb open_and_read_pdb(): Finished reading pdbs-o/1gct.pdb ############========== now at pdbs-o/1gct.pdb 9 ===========############# ------- 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= 536918032 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-o/1gd1.pdb open_and_read_pdb(): Finished reading pdbs-o/1gd1.pdb ############========== now at pdbs-o/1gd1.pdb 10 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/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-o/1hne.pdb ############========== now at pdbs-o/1hne.pdb 11 ===========############# ------- 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= 536918032 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-o/1lz1.pdb open_and_read_pdb(): Finished reading pdbs-o/1lz1.pdb ############========== now at pdbs-o/1lz1.pdb 12 ===========############# ------- 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= 536918032 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-o/1mbd.pdb open_and_read_pdb(): Finished reading pdbs-o/1mbd.pdb ############========== now at pdbs-o/1mbd.pdb 13 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/1omd.pdb open_and_read_pdb(): Finished reading pdbs-o/1omd.pdb ############========== now at pdbs-o/1omd.pdb 14 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 Didn't type the following atom: ATOM 846 OXT SER 108 10.579 -1.851 21.540 1.00 14.38 open_and_read_pdb(): Trying to read pdbs-o/1paz.pdb open_and_read_pdb(): Finished reading pdbs-o/1paz.pdb ############========== now at pdbs-o/1paz.pdb 15 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1ppt.pdb open_and_read_pdb(): Finished reading pdbs-o/1ppt.pdb ############========== now at pdbs-o/1ppt.pdb 16 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1psg.pdb open_and_read_pdb(): Finished reading pdbs-o/1psg.pdb ############========== now at pdbs-o/1psg.pdb 17 ===========############# ------- changing CYS 45 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 206 to CSS because of disulfide -------- ------- changing CYS 210 to CSS because of disulfide -------- ------- changing CYS 250 to CSS because of disulfide -------- ------- changing CYS 283 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1rdg.pdb open_and_read_pdb(): Finished reading pdbs-o/1rdg.pdb ############========== now at pdbs-o/1rdg.pdb 18 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1sar.pdb open_and_read_pdb(): Finished reading pdbs-o/1sar.pdb ############========== now at pdbs-o/1sar.pdb 19 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 96 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 1496 OXT CSS B 96 28.519 27.669 8.901 1.00 2.17 open_and_read_pdb(): Trying to read pdbs-o/1sgt.pdb open_and_read_pdb(): Finished reading pdbs-o/1sgt.pdb ############========== now at pdbs-o/1sgt.pdb 20 ===========############# ------- 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= 536918032 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-o/1snc.pdb open_and_read_pdb(): Finished reading pdbs-o/1snc.pdb ############========== now at pdbs-o/1snc.pdb 21 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1ubq.pdb open_and_read_pdb(): Finished reading pdbs-o/1ubq.pdb ############========== now at pdbs-o/1ubq.pdb 22 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/2act.pdb open_and_read_pdb(): Finished reading pdbs-o/2act.pdb ############========== now at pdbs-o/2act.pdb 23 ===========############# ------- 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= 536918032 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-o/2alp.pdb open_and_read_pdb(): Finished reading pdbs-o/2alp.pdb ############========== now at pdbs-o/2alp.pdb 24 ===========############# ------- 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= 536918032 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 4.40 open_and_read_pdb(): Trying to read pdbs-o/2apr.pdb open_and_read_pdb(): Finished reading pdbs-o/2apr.pdb ############========== now at pdbs-o/2apr.pdb 25 ===========############# ------- 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= 536918032 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-o/2aza.pdb open_and_read_pdb(): Finished reading pdbs-o/2aza.pdb ############========== now at pdbs-o/2aza.pdb 26 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 2118 OXT ASN B 129 18.046 -15.284 36.753 1.00 6.55 open_and_read_pdb(): Trying to read pdbs-o/2cba.pdb open_and_read_pdb(): Finished reading pdbs-o/2cba.pdb ############========== now at pdbs-o/2cba.pdb 27 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/2cyp.pdb open_and_read_pdb(): Finished reading pdbs-o/2cyp.pdb ############========== now at pdbs-o/2cyp.pdb 28 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 warning : Did not find third_vertex [ HEM1 / CBC ] open_and_read_pdb(): Trying to read pdbs-o/2er7.pdb open_and_read_pdb(): Finished reading pdbs-o/2er7.pdb ############========== now at pdbs-o/2er7.pdb 29 ===========############# ------- changing CYS 250 to CSS because of disulfide -------- ------- changing CYS 283 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 4.37 open_and_read_pdb(): Trying to read pdbs-o/2fb4.pdb open_and_read_pdb(): Finished reading pdbs-o/2fb4.pdb ############========== now at pdbs-o/2fb4.pdb 30 ===========############# ------- 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= 536918032 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-o/2fcr.pdb open_and_read_pdb(): Finished reading pdbs-o/2fcr.pdb ############========== now at pdbs-o/2fcr.pdb 31 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/2gbp.pdb open_and_read_pdb(): Finished reading pdbs-o/2gbp.pdb ############========== now at pdbs-o/2gbp.pdb 32 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/2ltn.pdb open_and_read_pdb(): Finished reading pdbs-o/2ltn.pdb ############========== now at pdbs-o/2ltn.pdb 33 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 3234 OXT ASN C 181 48.955 13.876 98.103 1.00 0.01 open_and_read_pdb(): Trying to read pdbs-o/2mhr.pdb open_and_read_pdb(): Finished reading pdbs-o/2mhr.pdb ############========== now at pdbs-o/2mhr.pdb 34 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 2011 OXT LEU 118 20.166 30.758 19.161 1.00 0.06 open_and_read_pdb(): Trying to read pdbs-o/2ovo.pdb open_and_read_pdb(): Finished reading pdbs-o/2ovo.pdb ############========== now at pdbs-o/2ovo.pdb 35 ===========############# ------- 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= 536918032 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-o/2prk.pdb open_and_read_pdb(): Finished reading pdbs-o/2prk.pdb ############========== now at pdbs-o/2prk.pdb 36 ===========############# ------- 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= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/2rhe.pdb open_and_read_pdb(): Finished reading pdbs-o/2rhe.pdb ############========== now at pdbs-o/2rhe.pdb 37 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 89 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/2sga.pdb open_and_read_pdb(): Finished reading pdbs-o/2sga.pdb ############========== now at pdbs-o/2sga.pdb 38 ===========############# ------- 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= 536918032 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 1265 OXT LEU 242 0.782 2.770 16.459 1.00 7.71 open_and_read_pdb(): Trying to read pdbs-o/2trx.pdb open_and_read_pdb(): Finished reading pdbs-o/2trx.pdb ############========== now at pdbs-o/2trx.pdb 39 ===========############# ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/2utg.pdb open_and_read_pdb(): Finished reading pdbs-o/2utg.pdb ############========== now at pdbs-o/2utg.pdb 40 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 69 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 1.57 open_and_read_pdb(): Trying to read pdbs-o/2wrp.pdb open_and_read_pdb(): Finished reading pdbs-o/2wrp.pdb ############========== now at pdbs-o/2wrp.pdb 41 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 875 OXT TRP W 1 2.930 12.023 -10.656 1.00 3.12 open_and_read_pdb(): Trying to read pdbs-o/3app.pdb open_and_read_pdb(): Finished reading pdbs-o/3app.pdb ############========== now at pdbs-o/3app.pdb 42 ===========############# ------- changing CYS 249 to CSS because of disulfide -------- ------- changing CYS 283 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3bcl.pdb open_and_read_pdb(): Finished reading pdbs-o/3bcl.pdb ############========== now at pdbs-o/3bcl.pdb 43 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3cla.pdb open_and_read_pdb(): Finished reading pdbs-o/3cla.pdb ############========== now at pdbs-o/3cla.pdb 44 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3dfr.pdb open_and_read_pdb(): Finished reading pdbs-o/3dfr.pdb ############========== now at pdbs-o/3dfr.pdb 45 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3ebx.pdb open_and_read_pdb(): Finished reading pdbs-o/3ebx.pdb ############========== now at pdbs-o/3ebx.pdb 46 ===========############# ------- 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= 536918032 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 568 OXTAASN 62 26.944 11.211 16.432 0.50 0.00 open_and_read_pdb(): Trying to read pdbs-o/3est.pdb open_and_read_pdb(): Finished reading pdbs-o/3est.pdb ############========== now at pdbs-o/3est.pdb 47 ===========############# ------- 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= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/3fgf.pdb open_and_read_pdb(): Finished reading pdbs-o/3fgf.pdb ############========== now at pdbs-o/3fgf.pdb 48 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3fxn.pdb open_and_read_pdb(): Finished reading pdbs-o/3fxn.pdb ############========== now at pdbs-o/3fxn.pdb 49 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3grs.pdb open_and_read_pdb(): Finished reading pdbs-o/3grs.pdb ############========== now at pdbs-o/3grs.pdb 50 ===========############# ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3lzm.pdb open_and_read_pdb(): Finished reading pdbs-o/3lzm.pdb ############========== now at pdbs-o/3lzm.pdb 51 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/3rp2.pdb open_and_read_pdb(): Finished reading pdbs-o/3rp2.pdb ############========== now at pdbs-o/3rp2.pdb 52 ===========############# ------- 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= 536918032 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-o/3sgb.pdb open_and_read_pdb(): Finished reading pdbs-o/3sgb.pdb ############========== now at pdbs-o/3sgb.pdb 53 ===========############# ------- 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= 536918032 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 1310 OXT TYR E 242 -10.317 35.858 21.204 1.00 0.00 open_and_read_pdb(): Trying to read pdbs-o/3tln.pdb open_and_read_pdb(): Finished reading pdbs-o/3tln.pdb ############========== now at pdbs-o/3tln.pdb 54 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 2432 OXT LYS 316 77.819 17.338 -17.700 1.00 0.00 open_and_read_pdb(): Trying to read pdbs-o/4dfr.pdb open_and_read_pdb(): Finished reading pdbs-o/4dfr.pdb ############========== now at pdbs-o/4dfr.pdb 55 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/4enl.pdb open_and_read_pdb(): Finished reading pdbs-o/4enl.pdb ############========== now at pdbs-o/4enl.pdb 56 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 3289 OXT LEU 436 120.095 46.641 40.149 1.00 0.54 open_and_read_pdb(): Trying to read pdbs-o/4ins.pdb open_and_read_pdb(): Finished reading pdbs-o/4ins.pdb ############========== now at pdbs-o/4ins.pdb 57 ===========############# ------- 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= 536918032 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 419 OXT ALA B 30 2.226 20.205 15.000 1.00 0.72 open_and_read_pdb(): Trying to read pdbs-o/4ptp.pdb open_and_read_pdb(): Finished reading pdbs-o/4ptp.pdb ############========== now at pdbs-o/4ptp.pdb 58 ===========############# ------- 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= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 Didn't type the following atom: ATOM 1629 OXT ASN 245 9.241 24.347 38.814 1.00 7.55 open_and_read_pdb(): Trying to read pdbs-o/5cpa.pdb open_and_read_pdb(): Finished reading pdbs-o/5cpa.pdb ############========== now at pdbs-o/5cpa.pdb 59 ===========############# ------- changing CYS 138 to CSS because of disulfide -------- ------- changing CYS 161 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 12.56 open_and_read_pdb(): Trying to read pdbs-o/5p21.pdb open_and_read_pdb(): Finished reading pdbs-o/5p21.pdb ############========== now at pdbs-o/5p21.pdb 60 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/5pti.pdb open_and_read_pdb(): Finished reading pdbs-o/5pti.pdb ############========== now at pdbs-o/5pti.pdb 61 ===========############# ------- 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= 536918032 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-o/5rub.pdb open_and_read_pdb(): Finished reading pdbs-o/5rub.pdb ############========== now at pdbs-o/5rub.pdb 62 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/6rxn.pdb open_and_read_pdb(): Finished reading pdbs-o/6rxn.pdb ############========== now at pdbs-o/6rxn.pdb 63 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 Didn't type the following atom: ATOM 369 OXT ALA 52 4.468 8.315 13.412 1.00 0.88 open_and_read_pdb(): Trying to read pdbs-o/6xia.pdb open_and_read_pdb(): Finished reading pdbs-o/6xia.pdb ############========== now at pdbs-o/6xia.pdb 64 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 11.87 open_and_read_pdb(): Trying to read pdbs-o/7rsa.pdb open_and_read_pdb(): Finished reading pdbs-o/7rsa.pdb ############========== now at pdbs-o/7rsa.pdb 65 ===========############# ------- 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= 536918032 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 2008 OXT VAL 124 41.303 16.985 19.124 1.00 0.00 open_and_read_pdb(): Trying to read pdbs-o/8dfr.pdb open_and_read_pdb(): Finished reading pdbs-o/8dfr.pdb ############========== now at pdbs-o/8dfr.pdb 66 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/9wga.pdb open_and_read_pdb(): Finished reading pdbs-o/9wga.pdb ############========== now at pdbs-o/9wga.pdb 67 ===========############# ------- 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= 536918032 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 1167 OXT ALA A 171 15.156 -15.053 19.304 1.00 0.00 open_and_read_pdb(): Trying to read pdbs-o/1ake.pdb open_and_read_pdb(): Finished reading pdbs-o/1ake.pdb ############========== now at pdbs-o/1ake.pdb 68 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 1661 OXT GLY A 214 14.430 55.983 39.238 1.00 0.21 Didn't type the following atom: ATOM 3382 OXT GLY B 214 23.962 8.474 -2.196 1.00 0.34 open_and_read_pdb(): Trying to read pdbs-o/1dfn.pdb open_and_read_pdb(): Finished reading pdbs-o/1dfn.pdb ############========== now at pdbs-o/1dfn.pdb 69 ===========############# ------- 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= 536918032 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-o/1lmb.pdb open_and_read_pdb(): Finished reading pdbs-o/1lmb.pdb ############========== now at pdbs-o/1lmb.pdb 70 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1pk4.pdb open_and_read_pdb(): Finished reading pdbs-o/1pk4.pdb ############========== now at pdbs-o/1pk4.pdb 71 ===========############# ------- 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= 536918032 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-o/1rop.pdb open_and_read_pdb(): Finished reading pdbs-o/1rop.pdb ############========== now at pdbs-o/1rop.pdb 72 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/2fx2.pdb open_and_read_pdb(): Finished reading pdbs-o/2fx2.pdb ############========== now at pdbs-o/2fx2.pdb 73 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 1102 OXT ILE 148 20.635 9.091 113.721 1.00 16.03 open_and_read_pdb(): Trying to read pdbs-o/2zta.pdb open_and_read_pdb(): Finished reading pdbs-o/2zta.pdb ############========== now at pdbs-o/2zta.pdb 74 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/4icb.pdb open_and_read_pdb(): Finished reading pdbs-o/4icb.pdb ############========== now at pdbs-o/4icb.pdb 75 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/5tim.pdb open_and_read_pdb(): Finished reading pdbs-o/5tim.pdb ############========== now at pdbs-o/5tim.pdb 76 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/5pal.pdb open_and_read_pdb(): Finished reading pdbs-o/5pal.pdb ############========== now at pdbs-o/5pal.pdb 77 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 44 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/9rnt.pdb open_and_read_pdb(): Finished reading pdbs-o/9rnt.pdb ############========== now at pdbs-o/9rnt.pdb 78 ===========############# ------- 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= 536918032 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 797 OXT THR 104 5.661 2.035 8.050 1.00 0.00 open_and_read_pdb(): Trying to read pdbs-o/8rxn.pdb open_and_read_pdb(): Finished reading pdbs-o/8rxn.pdb ############========== now at pdbs-o/8rxn.pdb 79 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1dr1.pdb open_and_read_pdb(): Finished reading pdbs-o/1dr1.pdb ############========== now at pdbs-o/1dr1.pdb 80 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/1fxd.pdb open_and_read_pdb(): Finished reading pdbs-o/1fxd.pdb ############========== now at pdbs-o/1fxd.pdb 81 ===========############# ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 430 OXT SER 58 12.464 -15.583 10.912 1.00 0.42 open_and_read_pdb(): Trying to read pdbs-o/1ppn.pdb open_and_read_pdb(): Finished reading pdbs-o/1ppn.pdb ############========== now at pdbs-o/1ppn.pdb 82 ===========############# ------- 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= 536918032 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 1659 OXT ASN 212 22.914 -19.470 7.720 1.00 11.36 open_and_read_pdb(): Trying to read pdbs-o/1thm.pdb open_and_read_pdb(): Finished reading pdbs-o/1thm.pdb ############========== now at pdbs-o/1thm.pdb 83 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1lz3.pdb open_and_read_pdb(): Finished reading pdbs-o/1lz3.pdb ############========== now at pdbs-o/1lz3.pdb 84 ===========############# ------- 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= 536918032 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-o/6ebx.pdb open_and_read_pdb(): Finished reading pdbs-o/6ebx.pdb ############========== now at pdbs-o/6ebx.pdb 85 ===========############# ------- 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= 536918032 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 475 OXT ASN A 62 8.449 2.350 21.505 1.00 12.12 Didn't type the following atom: ATOM 957 OXT ASN B 62 13.890 -7.211 25.516 1.00 0.10 open_and_read_pdb(): Trying to read pdbs-o/6rlx.pdb open_and_read_pdb(): Finished reading pdbs-o/6rlx.pdb ############========== now at pdbs-o/6rlx.pdb 86 ===========############# ------- 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= 536918032 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 599 OXT CSS C 20 28.065 22.235 30.272 1.00 2.78 open_and_read_pdb(): Trying to read pdbs-o/7aat.pdb open_and_read_pdb(): Finished reading pdbs-o/7aat.pdb ############========== now at pdbs-o/7aat.pdb 87 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/8fab.pdb open_and_read_pdb(): Finished reading pdbs-o/8fab.pdb ############========== now at pdbs-o/8fab.pdb 88 ===========############# ------- 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= 536918032 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-o/1end.pdb open_and_read_pdb(): Finished reading pdbs-o/1end.pdb ############========== now at pdbs-o/1end.pdb 89 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1gpr.pdb open_and_read_pdb(): Finished reading pdbs-o/1gpr.pdb ############========== now at pdbs-o/1gpr.pdb 90 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1aaj.pdb open_and_read_pdb(): Finished reading pdbs-o/1aaj.pdb ############========== now at pdbs-o/1aaj.pdb 91 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1cpc.pdb open_and_read_pdb(): Finished reading pdbs-o/1cpc.pdb ############========== now at pdbs-o/1cpc.pdb 92 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 2510 OXT ALA B 174 -13.682 -16.687 30.611 1.00 10.62 open_and_read_pdb(): Trying to read pdbs-o/1cmb.pdb open_and_read_pdb(): Finished reading pdbs-o/1cmb.pdb ############========== now at pdbs-o/1cmb.pdb 93 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 845 OXT TYR A 104 5.804 5.275 49.028 1.00 5.45 open_and_read_pdb(): Trying to read pdbs-o/1hel.pdb open_and_read_pdb(): Finished reading pdbs-o/1hel.pdb ############========== now at pdbs-o/1hel.pdb 94 ===========############# ------- 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= 536918032 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-o/2sn3.pdb open_and_read_pdb(): Finished reading pdbs-o/2sn3.pdb ############========== now at pdbs-o/2sn3.pdb 95 ===========############# ------- 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= 536918032 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-o/2msb.pdb open_and_read_pdb(): Finished reading pdbs-o/2msb.pdb ############========== now at pdbs-o/2msb.pdb 96 ===========############# ------- 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= 536918032 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-o/2por.pdb open_and_read_pdb(): Finished reading pdbs-o/2por.pdb ############========== now at pdbs-o/2por.pdb 97 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/2rn2.pdb open_and_read_pdb(): Finished reading pdbs-o/2rn2.pdb ############========== now at pdbs-o/2rn2.pdb 98 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 Didn't type the following atom: ATOM 1238 OXT VAL 155 3.534 29.522 4.107 1.00 0.58 open_and_read_pdb(): Trying to read pdbs-o/1pgx.pdb open_and_read_pdb(): Finished reading pdbs-o/1pgx.pdb ############========== now at pdbs-o/1pgx.pdb 99 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1rms.pdb open_and_read_pdb(): Finished reading pdbs-o/1rms.pdb ############========== now at pdbs-o/1rms.pdb 100 ===========############# ------- 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= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/1plc.pdb open_and_read_pdb(): Finished reading pdbs-o/1plc.pdb ############========== now at pdbs-o/1plc.pdb 101 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 1540 OXT ASN 99 8.932 10.327 32.908 1.00 8.46 open_and_read_pdb(): Trying to read pdbs-o/1ofv.pdb open_and_read_pdb(): Finished reading pdbs-o/1ofv.pdb ############========== now at pdbs-o/1ofv.pdb 102 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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-o/1ifc.pdb open_and_read_pdb(): Finished reading pdbs-o/1ifc.pdb ############========== now at pdbs-o/1ifc.pdb 103 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918032 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 2113 OXTAGLU 131 -4.998 9.044 12.647 0.47 0.00 open_and_read_pdb(): Trying to read pdbs-o/1ezm.pdb open_and_read_pdb(): Finished reading pdbs-o/1ezm.pdb ############========== now at pdbs-o/1ezm.pdb 104 ===========############# ------- 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= 536918032 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs-o/2mcm.pdb open_and_read_pdb(): Finished reading pdbs-o/2mcm.pdb ############========== now at pdbs-o/2mcm.pdb 105 ===========############# ------- 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= 536918032 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 769 OXT ALA 112 5.643 -4.858 12.824 1.00 4.12 I'm done! 1944.97u 12.70s 32:56 99% 0+24k 17+1153io 0pf+0w