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 [Default String] -pdb_dir = pdbs/ [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 65 pdb files (longest filename 9 characters) 5pti.pdb 8rxn.pdb 1igd.pdb 1ifc.pdb 1arb.pdb 1cse.pdb 2sn3.pdb 5rxn.pdb 9pti.pdb 1ycc.pdb 1cus.pdb 7rsa.pdb 135l.pdb 1fus.pdb 1ptx.pdb 1rro.pdb 1plc.pdb 4ptp.pdb 5p21.pdb 1ppt.pdb 1thm.pdb 1eco.pdb 1mbd.pdb 1rcf.pdb 1rdg.pdb 1rpg.pdb 1rpo.pdb 1st3.pdb 256b.pdb 2ctc.pdb 2ihl.pdb 3ebx.pdb 2rn2.pdb 1aap.pdb 1ccr.pdb 1crn.pdb 1ezm.pdb 1hbg.pdb 1lz1.pdb 1lz3.pdb 2mcm.pdb 2ovo.pdb 2prk.pdb 2sga.pdb 3b5c.pdb 4ins.pdb 5cyt.pdb 6rlx.pdb 6rxn.pdb 9rnt.pdb 2cba.pdb 3grs.pdb 5cpa.pdb 5pal.pdb 1paz.pdb 1cdp.pdb 1gct.pdb 1mba.pdb 1ppn.pdb 2er7.pdb 2rhe.pdb 451c.pdb 4icb.pdb 2cpp.pdb 2utg.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/5pti.pdb CYS5 / SG CYS55 / SG adding sulpur bridge CYS14 / SG CYS38 / SG adding sulpur bridge CYS30 / SG CYS51 / SG adding sulpur bridge open_and_read_pdb(): Finished reading pdbs/5pti.pdb ############========== now at pdbs/5pti.pdb 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= 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/8rxn.pdb open_and_read_pdb(): Finished reading pdbs/8rxn.pdb ############========== now at pdbs/8rxn.pdb 1 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1igd.pdb open_and_read_pdb(): Finished reading pdbs/1igd.pdb ############========== now at pdbs/1igd.pdb 2 ===========############# 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/1ifc.pdb open_and_read_pdb(): Finished reading pdbs/1ifc.pdb ############========== now at pdbs/1ifc.pdb 3 ===========############# 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/1arb.pdb open_and_read_pdb(): Finished reading pdbs/1arb.pdb ############========== now at pdbs/1arb.pdb 4 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 216 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 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/1cse.pdb open_and_read_pdb(): Finished reading pdbs/1cse.pdb ############========== now at pdbs/1cse.pdb 5 ===========############# 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/2sn3.pdb open_and_read_pdb(): Finished reading pdbs/2sn3.pdb ############========== now at pdbs/2sn3.pdb 6 ===========############# ------- 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= 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/5rxn.pdb open_and_read_pdb(): Finished reading pdbs/5rxn.pdb ############========== now at pdbs/5rxn.pdb 7 ===========############# 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/9pti.pdb open_and_read_pdb(): Finished reading pdbs/9pti.pdb ############========== now at pdbs/9pti.pdb 8 ===========############# ------- 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= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ycc.pdb open_and_read_pdb(): Finished reading pdbs/1ycc.pdb ############========== now at pdbs/1ycc.pdb 9 ===========############# 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/1cus.pdb open_and_read_pdb(): Finished reading pdbs/1cus.pdb ############========== now at pdbs/1cus.pdb 10 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 109 to CSS because of disulfide -------- ------- changing CYS 171 to CSS because of disulfide -------- ------- changing CYS 178 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 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/7rsa.pdb open_and_read_pdb(): Finished reading pdbs/7rsa.pdb ############========== now at pdbs/7rsa.pdb 11 ===========############# ------- 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= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/135l.pdb open_and_read_pdb(): Finished reading pdbs/135l.pdb ############========== now at pdbs/135l.pdb 12 ===========############# ------- 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= 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/1fus.pdb open_and_read_pdb(): Finished reading pdbs/1fus.pdb ############========== now at pdbs/1fus.pdb 13 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 103 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 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/1ptx.pdb open_and_read_pdb(): Finished reading pdbs/1ptx.pdb ############========== now at pdbs/1ptx.pdb 14 ===========############# ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 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/1rro.pdb open_and_read_pdb(): Finished reading pdbs/1rro.pdb ############========== now at pdbs/1rro.pdb 15 ===========############# 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/1plc.pdb open_and_read_pdb(): Finished reading pdbs/1plc.pdb ############========== now at pdbs/1plc.pdb 16 ===========############# 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/4ptp.pdb open_and_read_pdb(): Finished reading pdbs/4ptp.pdb ############========== now at pdbs/4ptp.pdb 17 ===========############# ------- 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= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/5p21.pdb open_and_read_pdb(): Finished reading pdbs/5p21.pdb ############========== now at pdbs/5p21.pdb 18 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 4 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ppt.pdb open_and_read_pdb(): Finished reading pdbs/1ppt.pdb ############========== now at pdbs/1ppt.pdb 19 ===========############# 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/1thm.pdb open_and_read_pdb(): Finished reading pdbs/1thm.pdb ############========== now at pdbs/1thm.pdb 20 ===========############# 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/1eco.pdb open_and_read_pdb(): Finished reading pdbs/1eco.pdb ############========== now at pdbs/1eco.pdb 21 ===========############# 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/1mbd.pdb open_and_read_pdb(): Finished reading pdbs/1mbd.pdb ############========== now at pdbs/1mbd.pdb 22 ===========############# 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/1rcf.pdb open_and_read_pdb(): Finished reading pdbs/1rcf.pdb ############========== now at pdbs/1rcf.pdb 23 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 16 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1rdg.pdb open_and_read_pdb(): Finished reading pdbs/1rdg.pdb ############========== now at pdbs/1rdg.pdb 24 ===========############# 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/1rpg.pdb open_and_read_pdb(): Finished reading pdbs/1rpg.pdb ############========== now at pdbs/1rpg.pdb 25 ===========############# ------- 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= 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/1rpo.pdb open_and_read_pdb(): Finished reading pdbs/1rpo.pdb ############========== now at pdbs/1rpo.pdb 26 ===========############# 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/1st3.pdb open_and_read_pdb(): Finished reading pdbs/1st3.pdb ############========== now at pdbs/1st3.pdb 27 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/256b.pdb open_and_read_pdb(): Finished reading pdbs/256b.pdb ############========== now at pdbs/256b.pdb 28 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 4 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2ctc.pdb open_and_read_pdb(): Finished reading pdbs/2ctc.pdb ############========== now at pdbs/2ctc.pdb 29 ===========############# ------- changing CYS 138 to CSS because of disulfide -------- ------- changing CYS 161 to 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/2ihl.pdb open_and_read_pdb(): Finished reading pdbs/2ihl.pdb ############========== now at pdbs/2ihl.pdb 30 ===========############# ------- 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= 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/3ebx.pdb open_and_read_pdb(): Finished reading pdbs/3ebx.pdb ############========== now at pdbs/3ebx.pdb 31 ===========############# ------- 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= 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/2rn2.pdb open_and_read_pdb(): Finished reading pdbs/2rn2.pdb ############========== now at pdbs/2rn2.pdb 32 ===========############# 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/1aap.pdb open_and_read_pdb(): Finished reading pdbs/1aap.pdb ############========== now at pdbs/1aap.pdb 33 ===========############# ------- 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= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ccr.pdb open_and_read_pdb(): Finished reading pdbs/1ccr.pdb ############========== now at pdbs/1ccr.pdb 34 ===========############# 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/1crn.pdb open_and_read_pdb(): Finished reading pdbs/1crn.pdb ############========== now at pdbs/1crn.pdb 35 ===========############# ------- 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= 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/1ezm.pdb open_and_read_pdb(): Finished reading pdbs/1ezm.pdb ############========== now at pdbs/1ezm.pdb 36 ===========############# ------- 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= 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/1hbg.pdb open_and_read_pdb(): Finished reading pdbs/1hbg.pdb ############========== now at pdbs/1hbg.pdb 37 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 182 O GLY 27 12.319 6.054 5.564 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 207 N LEU 31 10.717 4.557 7.742 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 773 CD1 LEU 106 6.618 7.694 9.990 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 208 CA LEU 31 9.503 3.781 7.319 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 207 N LEU 31 10.717 4.557 7.742 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 208 CA LEU 31 9.503 3.781 7.319 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 211 CB LEU 31 9.105 4.165 5.864 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 211 CB LEU 31 9.105 4.165 5.864 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 409 CA GLY 59 10.758 7.363 2.742 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 409 CA GLY 59 10.758 7.363 2.742 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 408 N GLY 59 9.890 6.773 1.679 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 430 CB VAL 62 8.603 11.165 4.036 1.00 0.00 ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 462 CD1 ILE 66 10.286 14.781 7.766 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 430 CB VAL 62 8.603 11.165 4.036 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 205 CB CYS 30 11.985 7.040 9.045 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 213 CD1ALEU 31 9.080 6.643 5.917 0.33 0.00 ATOM 774 CD2 LEU 106 4.841 9.355 9.276 1.00 0.00 ATOM 218 CD2CLEU 31 9.080 6.643 5.917 0.33 0.00 open_and_read_pdb(): Trying to read pdbs/1lz1.pdb open_and_read_pdb(): Finished reading pdbs/1lz1.pdb ############========== now at pdbs/1lz1.pdb 38 ===========############# ------- 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= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1lz3.pdb open_and_read_pdb(): Finished reading pdbs/1lz3.pdb ############========== now at pdbs/1lz3.pdb 39 ===========############# ------- 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= 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/2mcm.pdb open_and_read_pdb(): Finished reading pdbs/2mcm.pdb ############========== now at pdbs/2mcm.pdb 40 ===========############# ------- 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= 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/2ovo.pdb open_and_read_pdb(): Finished reading pdbs/2ovo.pdb ############========== now at pdbs/2ovo.pdb 41 ===========############# ------- 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= 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/2prk.pdb open_and_read_pdb(): Finished reading pdbs/2prk.pdb ############========== now at pdbs/2prk.pdb 42 ===========############# ------- 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= 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/2sga.pdb open_and_read_pdb(): Finished reading pdbs/2sga.pdb ############========== now at pdbs/2sga.pdb 43 ===========############# ------- 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= 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/3b5c.pdb open_and_read_pdb(): Finished reading pdbs/3b5c.pdb ############========== now at pdbs/3b5c.pdb 44 ===========############# 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/4ins.pdb open_and_read_pdb(): Finished reading pdbs/4ins.pdb ############========== now at pdbs/4ins.pdb 45 ===========############# ------- 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= 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/5cyt.pdb open_and_read_pdb(): Finished reading pdbs/5cyt.pdb ############========== now at pdbs/5cyt.pdb 46 ===========############# 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/6rlx.pdb open_and_read_pdb(): Finished reading pdbs/6rlx.pdb ############========== now at pdbs/6rlx.pdb 47 ===========############# ------- 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= 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/6rxn.pdb open_and_read_pdb(): Finished reading pdbs/6rxn.pdb ############========== now at pdbs/6rxn.pdb 48 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/9rnt.pdb open_and_read_pdb(): Finished reading pdbs/9rnt.pdb ############========== now at pdbs/9rnt.pdb 49 ===========############# ------- 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= 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/2cba.pdb open_and_read_pdb(): Finished reading pdbs/2cba.pdb ############========== now at pdbs/2cba.pdb 50 ===========############# 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/3grs.pdb open_and_read_pdb(): Finished reading pdbs/3grs.pdb ############========== now at pdbs/3grs.pdb 51 ===========############# ------- 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= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/5cpa.pdb open_and_read_pdb(): Finished reading pdbs/5cpa.pdb ############========== now at pdbs/5cpa.pdb 52 ===========############# ------- changing CYS 138 to CSS because of disulfide -------- ------- changing CYS 161 to 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/5pal.pdb open_and_read_pdb(): Finished reading pdbs/5pal.pdb ############========== now at pdbs/5pal.pdb 53 ===========############# 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/1paz.pdb open_and_read_pdb(): Finished reading pdbs/1paz.pdb ############========== now at pdbs/1paz.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/1cdp.pdb open_and_read_pdb(): Finished reading pdbs/1cdp.pdb ############========== now at pdbs/1cdp.pdb 55 ===========############# 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/1gct.pdb open_and_read_pdb(): Finished reading pdbs/1gct.pdb ############========== now at pdbs/1gct.pdb 56 ===========############# ------- 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= 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/1mba.pdb open_and_read_pdb(): Finished reading pdbs/1mba.pdb ############========== now at pdbs/1mba.pdb 57 ===========############# 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/1ppn.pdb open_and_read_pdb(): Finished reading pdbs/1ppn.pdb ############========== now at pdbs/1ppn.pdb 58 ===========############# ------- 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= 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/2er7.pdb open_and_read_pdb(): Finished reading pdbs/2er7.pdb ############========== now at pdbs/2er7.pdb 59 ===========############# ------- changing CYS 250 to CSS because of disulfide -------- ------- changing CYS 283 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2rhe.pdb open_and_read_pdb(): Finished reading pdbs/2rhe.pdb ############========== now at pdbs/2rhe.pdb 60 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 89 to 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/451c.pdb open_and_read_pdb(): Finished reading pdbs/451c.pdb ############========== now at pdbs/451c.pdb 61 ===========############# 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/4icb.pdb open_and_read_pdb(): Finished reading pdbs/4icb.pdb ############========== now at pdbs/4icb.pdb 62 ===========############# 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/2cpp.pdb open_and_read_pdb(): Finished reading pdbs/2cpp.pdb ############========== now at pdbs/2cpp.pdb 63 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2utg.pdb open_and_read_pdb(): Finished reading pdbs/2utg.pdb ############========== now at pdbs/2utg.pdb 64 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 69 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536917200 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 I'm done! 1059.225u 1.462s 17:53.63 98.7% 0+11k 69+6io 5pf+0w