Hello: program nVradii.alpha at line 803 in source nVradii.c, Hello: which was compiled on Nov 6 1997 at 17:18:45. [Default Double] -output_format = 0.000000 [New Double ] -method = 4.000000 [Default Double] -surf_thresh = 0.000000 [New String ] -weed_level = s [New String ] -types_file = TS5H.ad [GetEnvAndJoin ] No expansion of TS5H.ad [New String ] -res_file = TS5H.rd [GetEnvAndJoin ] No expansion of TS5H.rd [Default String] -pdb_dir = pdbs/ [New String ] -types_file = TS5H.ad [New String ] -outname = tab-8_new-SCOP1.75pdb-ouputs/TS5H-s [T/F Option ] -debug = 0 [T/F Option ] -debug1 = 1 [T/F Option ] -test = 0 Reading types file TS5H.ad Reading residue definitions file TS5H.rd will analyze the 87 pdb files (longest filename 9 characters) 1cbn.pdb 1lkk.pdb 2erl.pdb 8rxn.pdb 1bpi.pdb 1ctj.pdb 1igd.pdb 1rge.pdb 1amm.pdb 1arb.pdb 1cse.pdb 1jbc.pdb 2sn3.pdb 1cus.pdb 7rsa.pdb 1rro.pdb 1aac.pdb 193l.pdb 1utg.pdb 5p21.pdb 1hms.pdb 1xyz.pdb 256b.pdb 2olb.pdb 2phy.pdb 3ebx.pdb 3sdh.pdb 2end.pdb 1xso.pdb 1cka.pdb 1cyo.pdb 1edm.pdb 1ezm.pdb 1isu.pdb 1mla.pdb 1poa.pdb 1rie.pdb 1whi.pdb 2ctb.pdb 2eng.pdb 2ovo.pdb 2cba.pdb 3grs.pdb 1lit.pdb 1ra9.pdb 1tca.pdb 1csh.pdb 1epn.pdb 1mrj.pdb 1phc.pdb 1ptf.pdb 1smd.pdb 1vcc.pdb 2dri.pdb 2ilk.pdb 2sil.pdb 3pte.pdb 4fgf.pdb 2cpl.pdb 1kap.pdb 1lcp.pdb 1php.pdb 1snc.pdb 1sri.pdb 2wrp.pdb 1krn.pdb 2trx.pdb 1ctf.pdb 1fnb.pdb 1gai.pdb 1gof.pdb 1knb.pdb 1llp.pdb 1mol.pdb 1pdo.pdb 1rop.pdb 1tad.pdb 1tfe.pdb 1vhh.pdb 1vsd.pdb 2act.pdb 1fkd.pdb 1chd.pdb 1kpt.pdb 1thw.pdb 2bbk.pdb 3cla.pdb Weed -- Protein Surface Atoms above 0.000000. Weed -- Don't have entry for . open_and_read_pdb(): Trying to read pdbs/1cbn.pdb open_and_read_pdb(): Finished reading pdbs/1cbn.pdb ############========== now at pdbs/1cbn.pdb 0 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 4 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 40 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 0 plot_file= 0 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 429 C ILE 25B 3.077 13.514 2.641 0.40 0.00 ATOM 344 CG2 THR 21 2.287 11.257 -1.482 1.00 12.58 ATOM 410 C LEU 25 3.077 13.514 2.641 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 368 C SER 22B 6.362 13.139 -1.174 0.40 0.00 ATOM 379 N GLU 23 7.674 13.184 -0.854 1.00 3.83 ATOM 354 C PRO 22 6.362 13.139 -1.174 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 ATOM 334 O GLY 20 5.441 10.510 -5.634 1.00 20.58 ATOM 367 CA SER 22B 6.035 13.459 -2.622 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 ATOM 341 O THR 21 5.844 10.709 -2.465 1.00 0.00 ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 ATOM 333 C GLY 20 4.902 9.450 -5.259 1.00 1.93 ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 367 CA SER 22B 6.035 13.459 -2.622 0.40 0.00 ATOM 341 O THR 21 5.844 10.709 -2.465 1.00 0.00 ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 ATOM 340 C THR 21 4.903 11.355 -3.019 1.00 0.00 ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 ATOM 340 C THR 21 4.903 11.355 -3.019 1.00 0.00 ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 367 CA SER 22B 6.035 13.459 -2.622 0.40 0.00 ATOM 340 C THR 21 4.903 11.355 -3.019 1.00 0.00 ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 367 CA SER 22B 6.035 13.459 -2.622 0.40 0.00 ATOM 355 O PRO 22 5.473 12.959 -0.323 0.60 0.00 ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 368 C SER 22B 6.362 13.139 -1.174 0.40 0.00 ATOM 354 C PRO 22 6.362 13.139 -1.174 0.60 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 ATOM 356 CB PRO 22 5.528 14.895 -2.825 0.60 2.85 ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 367 CA SER 22B 6.035 13.459 -2.622 0.40 0.00 ATOM 340 C THR 21 4.903 11.355 -3.019 1.00 0.00 ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 366 N SER 22B 4.909 12.659 -3.127 0.40 0.00 ATOM 352 N PRO 22 4.909 12.659 -3.127 0.60 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 367 CA SER 22B 6.035 13.459 -2.622 0.40 0.00 ATOM 355 O PRO 22 5.473 12.959 -0.323 0.60 0.00 ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 368 C SER 22B 6.362 13.139 -1.174 0.40 0.00 ATOM 354 C PRO 22 6.362 13.139 -1.174 0.60 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 354 C PRO 22 6.362 13.139 -1.174 0.60 0.00 ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 ATOM 368 C SER 22B 6.362 13.139 -1.174 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 368 C SER 22B 6.362 13.139 -1.174 0.40 0.00 ATOM 370 CB SER 22B 5.644 14.934 -2.679 0.40 15.49 ATOM 354 C PRO 22 6.362 13.139 -1.174 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 355 O PRO 22 5.473 12.959 -0.323 0.60 0.00 ATOM 354 C PRO 22 6.362 13.139 -1.174 0.60 0.00 ATOM 369 O SER 22B 5.473 12.959 -0.323 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 354 C PRO 22 6.362 13.139 -1.174 0.60 0.00 ATOM 379 N GLU 23 7.674 13.184 -0.854 1.00 3.83 ATOM 368 C SER 22B 6.362 13.139 -1.174 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 355 O PRO 22 5.473 12.959 -0.323 0.60 0.00 ATOM 398 N ALA 24 7.160 15.194 1.059 1.00 1.39 ATOM 369 O SER 22B 5.473 12.959 -0.323 0.40 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 408 N LEU 25 4.377 15.265 1.447 0.60 0.00 ATOM 400 C ALA 24 5.175 15.818 2.410 1.00 0.29 ATOM 427 N ILE 25B 4.377 15.265 1.447 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 353 CA PRO 22 6.035 13.459 -2.622 0.60 0.00 ATOM 284 NH2 ARG 17 10.720 9.534 -2.859 1.00 46.65 ATOM 367 CA SER 22B 6.035 13.459 -2.622 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 408 N LEU 25 4.377 15.265 1.447 0.60 0.00 ATOM 402 CB ALA 24 6.626 17.598 1.373 1.00 54.17 ATOM 427 N ILE 25B 4.377 15.265 1.447 0.40 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 409 CA LEU 25 3.033 14.786 1.800 0.60 0.00 ATOM 408 N LEU 25 4.377 15.265 1.447 0.60 0.00 ATOM 428 CA ILE 25B 3.033 14.786 1.800 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 408 N LEU 25 4.377 15.265 1.447 0.60 0.00 ATOM 400 C ALA 24 5.175 15.818 2.410 1.00 0.29 ATOM 427 N ILE 25B 4.377 15.265 1.447 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 408 N LEU 25 4.377 15.265 1.447 0.60 0.00 ATOM 400 C ALA 24 5.175 15.818 2.410 1.00 0.29 ATOM 427 N ILE 25B 4.377 15.265 1.447 0.40 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 412 CB LEU 25 2.186 14.577 0.518 0.60 0.00 ATOM 428 CA ILE 25B 3.033 14.786 1.800 0.40 0.00 ATOM 431 CB ILE 25B 2.186 14.577 0.518 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 408 N LEU 25 4.377 15.265 1.447 0.60 0.00 ATOM 427 N ILE 25B 4.377 15.265 1.447 0.40 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 429 C ILE 25B 3.077 13.514 2.641 0.40 0.00 ATOM 410 C LEU 25 3.077 13.514 2.641 0.60 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 428 CA ILE 25B 3.033 14.786 1.800 0.40 0.00 ATOM 432 CG1 ILE 25B 1.658 15.855 -0.086 0.40 0.00 ATOM 409 CA LEU 25 3.033 14.786 1.800 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 434 CD1AILE 25B 0.623 16.572 0.761 0.20 0.00 ATOM 414 CD1 LEU 25 1.222 15.717 -1.500 0.60 38.30 ATOM 415 CD2 LEU 25 0.623 16.572 0.761 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 434 CD1AILE 25B 0.623 16.572 0.761 0.20 0.00 ATOM 432 CG1 ILE 25B 1.658 15.855 -0.086 0.40 0.00 ATOM 415 CD2 LEU 25 0.623 16.572 0.761 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 431 CB ILE 25B 2.186 14.577 0.518 0.40 0.00 ATOM 432 CG1 ILE 25B 1.658 15.855 -0.086 0.40 0.00 ATOM 412 CB LEU 25 2.186 14.577 0.518 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 412 CB LEU 25 2.186 14.577 0.518 0.60 0.00 ATOM 409 CA LEU 25 3.033 14.786 1.800 0.60 0.00 ATOM 431 CB ILE 25B 2.186 14.577 0.518 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 408 N LEU 25 4.377 15.265 1.447 0.60 0.00 ATOM 427 N ILE 25B 4.377 15.265 1.447 0.40 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 429 C ILE 25B 3.077 13.514 2.641 0.40 0.00 ATOM 410 C LEU 25 3.077 13.514 2.641 0.60 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 428 CA ILE 25B 3.033 14.786 1.800 0.40 0.00 ATOM 432 CG1 ILE 25B 1.658 15.855 -0.086 0.40 0.00 ATOM 409 CA LEU 25 3.033 14.786 1.800 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 415 CD2 LEU 25 0.623 16.572 0.761 0.60 0.00 ATOM 413 CG LEU 25 1.814 15.965 -0.117 0.60 5.92 ATOM 434 CD1AILE 25B 0.623 16.572 0.761 0.20 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 428 CA ILE 25B 3.033 14.786 1.800 0.40 0.00 ATOM 409 CA LEU 25 3.033 14.786 1.800 0.60 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 431 CB ILE 25B 2.186 14.577 0.518 0.40 0.00 ATOM 432 CG1 ILE 25B 1.658 15.855 -0.086 0.40 0.00 ATOM 412 CB LEU 25 2.186 14.577 0.518 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 410 C LEU 25 3.077 13.514 2.641 0.60 0.00 ATOM 429 C ILE 25B 3.077 13.514 2.641 0.40 0.00 write_pdb_record(): atom == NULL generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 429 C ILE 25B 3.077 13.514 2.641 0.40 0.00 ATOM 452 N CSS 26 4.010 12.607 2.307 1.00 0.00 ATOM 410 C LEU 25 3.077 13.514 2.641 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 ATOM 455 O CSS 26 4.222 11.090 5.540 1.00 0.00 ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 355 O PRO 22 5.473 12.959 -0.323 0.60 0.00 ATOM 457 SG CSS 26 4.343 9.677 1.004 1.00 0.00 ATOM 369 O SER 22B 5.473 12.959 -0.323 0.40 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 410 C LEU 25 3.077 13.514 2.641 0.60 0.00 ATOM 454 C CSS 26 4.590 11.790 4.576 1.00 0.00 ATOM 429 C ILE 25B 3.077 13.514 2.641 0.40 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 410 C LEU 25 3.077 13.514 2.641 0.60 0.00 ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 ATOM 429 C ILE 25B 3.077 13.514 2.641 0.40 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 ATOM 478 CG2 THR 28 2.878 17.654 6.666 1.00 60.10 ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 428 CA ILE 25B 3.033 14.786 1.800 0.40 0.00 ATOM 477 OG1 THR 28 1.678 16.122 5.199 1.00 10.27 ATOM 409 CA LEU 25 3.033 14.786 1.800 0.60 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 ATOM 475 O THR 28 0.984 14.051 8.406 1.00 27.29 ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 ATOM 486 N TYR 29 1.598 13.082 6.455 1.00 0.04 ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 generate_vertex(): fabs( B= 0.000000 ) < 0.00000001, so skip vol. calc. ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 ATOM 496 CD2ATYR 29 0.845 8.736 4.934 0.60 0.62 ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 generate_vertex(): fabs( B= -0.000000 ) < 0.00000001, so skip vol. calc. ATOM 430 O ILE 25B 2.310 13.367 3.581 0.40 0.00 ATOM 490 CB ATYR 29 0.567 11.223 5.288 0.60 7.76 ATOM 411 O LEU 25 2.310 13.367 3.581 0.60 0.00 open_and_read_pdb(): Trying to read pdbs/1lkk.pdb open_and_read_pdb(): Finished reading pdbs/1lkk.pdb ############========== now at pdbs/1lkk.pdb 1 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2erl.pdb open_and_read_pdb(): Finished reading pdbs/2erl.pdb ############========== now at pdbs/2erl.pdb 2 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 10 to CSS because of disulfide -------- ------- changing CYS 15 to CSS because of disulfide -------- ------- changing CYS 19 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/8rxn.pdb open_and_read_pdb(): Finished reading pdbs/8rxn.pdb ############========== now at pdbs/8rxn.pdb 3 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1bpi.pdb open_and_read_pdb(): Finished reading pdbs/1bpi.pdb ############========== now at pdbs/1bpi.pdb 4 ===========############# ------- changing CYS 5 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ctj.pdb open_and_read_pdb(): Finished reading pdbs/1ctj.pdb ############========== now at pdbs/1ctj.pdb 5 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1igd.pdb open_and_read_pdb(): Finished reading pdbs/1igd.pdb ############========== now at pdbs/1igd.pdb 6 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1rge.pdb open_and_read_pdb(): Finished reading pdbs/1rge.pdb ############========== now at pdbs/1rge.pdb 7 ===========############# ------- changing CYS 7 to CSS because of disulfide -------- ------- changing CYS 96 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1amm.pdb open_and_read_pdb(): Finished reading pdbs/1amm.pdb ############========== now at pdbs/1amm.pdb 8 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1arb.pdb open_and_read_pdb(): Finished reading pdbs/1arb.pdb ############========== now at pdbs/1arb.pdb 9 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 216 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 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 10 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 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/1jbc.pdb open_and_read_pdb(): Finished reading pdbs/1jbc.pdb ############========== now at pdbs/1jbc.pdb 11 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2sn3.pdb open_and_read_pdb(): Finished reading pdbs/2sn3.pdb ############========== now at pdbs/2sn3.pdb 12 ===========############# ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 48 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 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 13 ===========############# ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 109 to CSS because of disulfide -------- ------- changing CYS 171 to CSS because of disulfide -------- ------- changing CYS 178 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 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 14 ===========############# ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 40 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ------- changing CYS 72 to CSS because of disulfide -------- ------- changing CYS 84 to CSS because of disulfide -------- ------- changing CYS 95 to CSS because of disulfide -------- ------- changing CYS 110 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 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/1rro.pdb open_and_read_pdb(): Finished reading pdbs/1rro.pdb ############========== now at pdbs/1rro.pdb 15 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1aac.pdb open_and_read_pdb(): Finished reading pdbs/1aac.pdb ############========== now at pdbs/1aac.pdb 16 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 Didn't type the following atom: ATOM 855 OXT GLU 105 24.088 -24.249 6.331 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/193l.pdb open_and_read_pdb(): Finished reading pdbs/193l.pdb ############========== now at pdbs/193l.pdb 17 ===========############# ------- changing CYS 6 to CSS because of disulfide -------- ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 76 to CSS because of disulfide -------- ------- changing CYS 80 to CSS because of disulfide -------- ------- changing CYS 94 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 127 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 20 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1utg.pdb open_and_read_pdb(): Finished reading pdbs/1utg.pdb ############========== now at pdbs/1utg.pdb 18 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/5p21.pdb open_and_read_pdb(): Finished reading pdbs/5p21.pdb ############========== now at pdbs/5p21.pdb 19 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1hms.pdb open_and_read_pdb(): Finished reading pdbs/1hms.pdb ############========== now at pdbs/1hms.pdb 20 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1xyz.pdb open_and_read_pdb(): Finished reading pdbs/1xyz.pdb ############========== now at pdbs/1xyz.pdb 21 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/256b.pdb open_and_read_pdb(): Finished reading pdbs/256b.pdb ############========== now at pdbs/256b.pdb 22 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2olb.pdb open_and_read_pdb(): Finished reading pdbs/2olb.pdb ############========== now at pdbs/2olb.pdb 23 ===========############# ------- changing CYS 271 to CSS because of disulfide -------- ------- changing CYS 417 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 Didn't type the following atom: ATOM 4186 OXT HIS A 517 -15.310 14.179 -13.915 1.00 0.00 Didn't type the following atom: ATOM 4215 OXT LYS B 3 -0.158 21.629 17.639 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/2phy.pdb open_and_read_pdb(): Finished reading pdbs/2phy.pdb ############========== now at pdbs/2phy.pdb 24 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/3ebx.pdb open_and_read_pdb(): Finished reading pdbs/3ebx.pdb ############========== now at pdbs/3ebx.pdb 25 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 17 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 41 to CSS because of disulfide -------- ------- changing CYS 43 to CSS because of disulfide -------- ------- changing CYS 54 to CSS because of disulfide -------- ------- changing CYS 55 to CSS because of disulfide -------- ------- changing CYS 60 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 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/3sdh.pdb open_and_read_pdb(): Finished reading pdbs/3sdh.pdb ############========== now at pdbs/3sdh.pdb 26 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2end.pdb open_and_read_pdb(): Finished reading pdbs/2end.pdb ############========== now at pdbs/2end.pdb 27 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1xso.pdb open_and_read_pdb(): Finished reading pdbs/1xso.pdb ############========== now at pdbs/1xso.pdb 28 ===========############# ------- changing CYS 55 to CSS because of disulfide -------- ------- changing CYS 144 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1cka.pdb open_and_read_pdb(): Finished reading pdbs/1cka.pdb ############========== now at pdbs/1cka.pdb 29 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1cyo.pdb open_and_read_pdb(): Finished reading pdbs/1cyo.pdb ############========== now at pdbs/1cyo.pdb 30 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1edm.pdb open_and_read_pdb(): Finished reading pdbs/1edm.pdb ############========== now at pdbs/1edm.pdb 31 ===========############# ------- changing CYS 51 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ------- changing CYS 62 to CSS because of disulfide -------- ------- changing CYS 71 to CSS because of disulfide -------- ------- changing CYS 73 to CSS because of disulfide -------- ------- changing CYS 82 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ezm.pdb open_and_read_pdb(): Finished reading pdbs/1ezm.pdb ############========== now at pdbs/1ezm.pdb 32 ===========############# ------- changing CYS 30 to CSS because of disulfide -------- ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 270 to CSS because of disulfide -------- ------- changing CYS 297 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1isu.pdb open_and_read_pdb(): Finished reading pdbs/1isu.pdb ############========== now at pdbs/1isu.pdb 33 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1mla.pdb open_and_read_pdb(): Finished reading pdbs/1mla.pdb ############========== now at pdbs/1mla.pdb 34 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1poa.pdb open_and_read_pdb(): Finished reading pdbs/1poa.pdb ############========== now at pdbs/1poa.pdb 35 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 26 to CSS because of disulfide -------- ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 43 to CSS because of disulfide -------- ------- changing CYS 44 to CSS because of disulfide -------- ------- changing CYS 50 to CSS because of disulfide -------- ------- changing CYS 60 to CSS because of disulfide -------- ------- changing CYS 71 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 85 to CSS because of disulfide -------- ------- changing CYS 90 to CSS because of disulfide -------- ------- changing CYS 92 to CSS because of disulfide -------- ------- changing CYS 99 to CSS because of disulfide -------- ------- changing CYS 118 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1rie.pdb open_and_read_pdb(): Finished reading pdbs/1rie.pdb ############========== now at pdbs/1rie.pdb 36 ===========############# ------- changing CYS 144 to CSS because of disulfide -------- ------- changing CYS 160 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1whi.pdb open_and_read_pdb(): Finished reading pdbs/1whi.pdb ############========== now at pdbs/1whi.pdb 37 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 Didn't type the following atom: ATOM 937 OXT ILE 122 24.084 8.858 26.040 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/2ctb.pdb open_and_read_pdb(): Finished reading pdbs/2ctb.pdb ############========== now at pdbs/2ctb.pdb 38 ===========############# ------- changing CYS 138 to CSS because of disulfide -------- ------- changing CYS 161 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2eng.pdb open_and_read_pdb(): Finished reading pdbs/2eng.pdb ############========== now at pdbs/2eng.pdb 39 ===========############# ------- changing CYS 11 to CSS because of disulfide -------- ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 31 to CSS because of disulfide -------- ------- changing CYS 47 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ------- changing CYS 89 to CSS because of disulfide -------- ------- changing CYS 135 to CSS because of disulfide -------- ------- changing CYS 156 to CSS because of disulfide -------- ------- changing CYS 167 to CSS because of disulfide -------- ------- changing CYS 189 to CSS because of disulfide -------- ------- changing CYS 199 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2ovo.pdb open_and_read_pdb(): Finished reading pdbs/2ovo.pdb ############========== now at pdbs/2ovo.pdb 40 ===========############# ------- changing CYS 8 to CSS because of disulfide -------- ------- changing CYS 16 to CSS because of disulfide -------- ------- changing CYS 24 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2cba.pdb open_and_read_pdb(): Finished reading pdbs/2cba.pdb ############========== now at pdbs/2cba.pdb 41 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 42 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/3grs.pdb open_and_read_pdb(): Finished reading pdbs/3grs.pdb ############========== now at pdbs/3grs.pdb 42 ===========############# ------- changing CYS 58 to CSS because of disulfide -------- ------- changing CYS 63 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1lit.pdb open_and_read_pdb(): Finished reading pdbs/1lit.pdb ############========== now at pdbs/1lit.pdb 43 ===========############# ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 25 to CSS because of disulfide -------- ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 132 to CSS because of disulfide -------- ------- changing CYS 140 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ra9.pdb open_and_read_pdb(): Finished reading pdbs/1ra9.pdb ############========== now at pdbs/1ra9.pdb 44 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1tca.pdb open_and_read_pdb(): Finished reading pdbs/1tca.pdb ############========== now at pdbs/1tca.pdb 45 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 64 to CSS because of disulfide -------- ------- changing CYS 216 to CSS because of disulfide -------- ------- changing CYS 258 to CSS because of disulfide -------- ------- changing CYS 293 to CSS because of disulfide -------- ------- changing CYS 311 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1csh.pdb open_and_read_pdb(): Finished reading pdbs/1csh.pdb ############========== now at pdbs/1csh.pdb 46 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1epn.pdb open_and_read_pdb(): Finished reading pdbs/1epn.pdb ############========== now at pdbs/1epn.pdb 47 ===========############# ------- changing CYS 250 to CSS because of disulfide -------- ------- changing CYS 283 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 24 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1mrj.pdb open_and_read_pdb(): Finished reading pdbs/1mrj.pdb ############========== now at pdbs/1mrj.pdb 48 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1phc.pdb open_and_read_pdb(): Finished reading pdbs/1phc.pdb ############========== now at pdbs/1phc.pdb 49 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ptf.pdb open_and_read_pdb(): Finished reading pdbs/1ptf.pdb ############========== now at pdbs/1ptf.pdb 50 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1smd.pdb open_and_read_pdb(): Finished reading pdbs/1smd.pdb ############========== now at pdbs/1smd.pdb 51 ===========############# ------- changing CYS 28 to CSS because of disulfide -------- ------- changing CYS 70 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 141 to CSS because of disulfide -------- ------- changing CYS 160 to CSS because of disulfide -------- ------- changing CYS 378 to CSS because of disulfide -------- ------- changing CYS 384 to CSS because of disulfide -------- ------- changing CYS 450 to CSS because of disulfide -------- ------- changing CYS 462 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1vcc.pdb open_and_read_pdb(): Finished reading pdbs/1vcc.pdb ############========== now at pdbs/1vcc.pdb 52 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 50 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2dri.pdb open_and_read_pdb(): Finished reading pdbs/2dri.pdb ############========== now at pdbs/2dri.pdb 53 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2ilk.pdb open_and_read_pdb(): Finished reading pdbs/2ilk.pdb ############========== now at pdbs/2ilk.pdb 54 ===========############# ------- changing CYS 12 to CSS because of disulfide -------- ------- changing CYS 62 to CSS because of disulfide -------- ------- changing CYS 108 to CSS because of disulfide -------- ------- changing CYS 114 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2sil.pdb open_and_read_pdb(): Finished reading pdbs/2sil.pdb ############========== now at pdbs/2sil.pdb 55 ===========############# ------- changing CYS 42 to CSS because of disulfide -------- ------- changing CYS 103 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/3pte.pdb open_and_read_pdb(): Finished reading pdbs/3pte.pdb ############========== now at pdbs/3pte.pdb 56 ===========############# ------- changing CYS 291 to CSS because of disulfide -------- ------- changing CYS 344 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/4fgf.pdb open_and_read_pdb(): Finished reading pdbs/4fgf.pdb ############========== now at pdbs/4fgf.pdb 57 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2cpl.pdb open_and_read_pdb(): Finished reading pdbs/2cpl.pdb ############========== now at pdbs/2cpl.pdb 58 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 36 plot_file= 0 Didn't type the following atom: ATOM 1258 OXT GLU 165 27.846 23.856 22.735 1.00 0.00 open_and_read_pdb(): Trying to read pdbs/1kap.pdb open_and_read_pdb(): Finished reading pdbs/1kap.pdb ############========== now at pdbs/1kap.pdb 59 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1lcp.pdb open_and_read_pdb(): Finished reading pdbs/1lcp.pdb ############========== now at pdbs/1lcp.pdb 60 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1php.pdb open_and_read_pdb(): Finished reading pdbs/1php.pdb ############========== now at pdbs/1php.pdb 61 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 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/1snc.pdb open_and_read_pdb(): Finished reading pdbs/1snc.pdb ############========== now at pdbs/1snc.pdb 62 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1sri.pdb open_and_read_pdb(): Finished reading pdbs/1sri.pdb ############========== now at pdbs/1sri.pdb 63 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 8 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2wrp.pdb open_and_read_pdb(): Finished reading pdbs/2wrp.pdb ############========== now at pdbs/2wrp.pdb 64 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1krn.pdb open_and_read_pdb(): Finished reading pdbs/1krn.pdb ############========== now at pdbs/1krn.pdb 65 ===========############# ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 87 to CSS because of disulfide -------- ------- changing CYS 115 to CSS because of disulfide -------- ------- changing CYS 126 to CSS because of disulfide -------- ------- changing CYS 138 to CSS because of disulfide -------- ------- changing CYS 143 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 22 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2trx.pdb open_and_read_pdb(): Finished reading pdbs/2trx.pdb ############========== now at pdbs/2trx.pdb 66 ===========############# ------- changing CYS 32 to CSS because of disulfide -------- ------- changing CYS 35 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 14 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1ctf.pdb open_and_read_pdb(): Finished reading pdbs/1ctf.pdb ############========== now at pdbs/1ctf.pdb 67 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1fnb.pdb open_and_read_pdb(): Finished reading pdbs/1fnb.pdb ############========== now at pdbs/1fnb.pdb 68 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1gai.pdb open_and_read_pdb(): Finished reading pdbs/1gai.pdb ############========== now at pdbs/1gai.pdb 69 ===========############# ------- changing CYS 210 to CSS because of disulfide -------- ------- changing CYS 213 to CSS because of disulfide -------- ------- changing CYS 222 to CSS because of disulfide -------- ------- changing CYS 262 to CSS because of disulfide -------- ------- changing CYS 270 to CSS because of disulfide -------- ------- changing CYS 449 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1gof.pdb open_and_read_pdb(): Finished reading pdbs/1gof.pdb ############========== now at pdbs/1gof.pdb 70 ===========############# ------- changing CYS 18 to CSS because of disulfide -------- ------- changing CYS 27 to CSS because of disulfide -------- ------- changing CYS 515 to CSS because of disulfide -------- ------- changing CYS 518 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 34 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1knb.pdb open_and_read_pdb(): Finished reading pdbs/1knb.pdb ############========== now at pdbs/1knb.pdb 71 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1llp.pdb open_and_read_pdb(): Finished reading pdbs/1llp.pdb ############========== now at pdbs/1llp.pdb 72 ===========############# ------- changing CYS 3 to CSS because of disulfide -------- ------- changing CYS 14 to CSS because of disulfide -------- ------- changing CYS 15 to CSS because of disulfide -------- ------- changing CYS 34 to CSS because of disulfide -------- ------- changing CYS 120 to CSS because of disulfide -------- ------- changing CYS 249 to CSS because of disulfide -------- ------- changing CYS 285 to CSS because of disulfide -------- ------- changing CYS 317 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1mol.pdb open_and_read_pdb(): Finished reading pdbs/1mol.pdb ############========== now at pdbs/1mol.pdb 73 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1pdo.pdb open_and_read_pdb(): Finished reading pdbs/1pdo.pdb ############========== now at pdbs/1pdo.pdb 74 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 38 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1rop.pdb open_and_read_pdb(): Finished reading pdbs/1rop.pdb ############========== now at pdbs/1rop.pdb 75 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1tad.pdb open_and_read_pdb(): Finished reading pdbs/1tad.pdb ############========== now at pdbs/1tad.pdb 76 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1tfe.pdb open_and_read_pdb(): Finished reading pdbs/1tfe.pdb ############========== now at pdbs/1tfe.pdb 77 ===========############# ------- changing CYS 190 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 10 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1vhh.pdb open_and_read_pdb(): Finished reading pdbs/1vhh.pdb ############========== now at pdbs/1vhh.pdb 78 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1vsd.pdb open_and_read_pdb(): Finished reading pdbs/1vsd.pdb ############========== now at pdbs/1vsd.pdb 79 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2act.pdb open_and_read_pdb(): Finished reading pdbs/2act.pdb ############========== now at pdbs/2act.pdb 80 ===========############# ------- changing CYS 22 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ------- changing CYS 65 to CSS because of disulfide -------- ------- changing CYS 98 to CSS because of disulfide -------- ------- changing CYS 156 to CSS because of disulfide -------- ------- changing CYS 206 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 30 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1fkd.pdb open_and_read_pdb(): Finished reading pdbs/1fkd.pdb ############========== now at pdbs/1fkd.pdb 81 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 18 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1chd.pdb open_and_read_pdb(): Finished reading pdbs/1chd.pdb ############========== now at pdbs/1chd.pdb 82 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 28 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/1kpt.pdb open_and_read_pdb(): Unable to open file, returning NULL. #### couldn't find pdbs/1kpt.pdb 83 open_and_read_pdb(): Trying to read pdbs/1thw.pdb open_and_read_pdb(): Finished reading pdbs/1thw.pdb ############========== now at pdbs/1thw.pdb 84 ===========############# ------- changing CYS 9 to CSS because of disulfide -------- ------- changing CYS 56 to CSS because of disulfide -------- ------- changing CYS 66 to CSS because of disulfide -------- ------- changing CYS 71 to CSS because of disulfide -------- ------- changing CYS 77 to CSS because of disulfide -------- ------- changing CYS 121 to CSS because of disulfide -------- ------- changing CYS 126 to CSS because of disulfide -------- ------- changing CYS 134 to CSS because of disulfide -------- ------- changing CYS 145 to CSS because of disulfide -------- ------- changing CYS 149 to CSS because of disulfide -------- ------- changing CYS 158 to CSS because of disulfide -------- ------- changing CYS 159 to CSS because of disulfide -------- ------- changing CYS 164 to CSS because of disulfide -------- ------- changing CYS 177 to CSS because of disulfide -------- ------- changing CYS 193 to CSS because of disulfide -------- ------- changing CYS 204 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 26 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/2bbk.pdb open_and_read_pdb(): Finished reading pdbs/2bbk.pdb ############========== now at pdbs/2bbk.pdb 85 ===========############# ------- changing CYS 168 to CSS because of disulfide -------- ------- changing CYS 183 to CSS because of disulfide -------- ------- changing CYS 23 to CSS because of disulfide -------- ------- changing CYS 29 to CSS because of disulfide -------- ------- changing CYS 36 to CSS because of disulfide -------- ------- changing CYS 38 to CSS because of disulfide -------- ------- changing CYS 46 to CSS because of disulfide -------- ------- changing CYS 61 to CSS because of disulfide -------- ------- changing CYS 77 to CSS because of disulfide -------- ------- changing CYS 78 to CSS because of disulfide -------- ------- changing CYS 86 to CSS because of disulfide -------- ------- changing CYS 88 to CSS because of disulfide -------- ------- changing CYS 109 to CSS because of disulfide -------- ------- changing CYS 121 to CSS because of disulfide -------- ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 32 plot_file= 0 open_and_read_pdb(): Trying to read pdbs/3cla.pdb open_and_read_pdb(): Finished reading pdbs/3cla.pdb ############========== now at pdbs/3cla.pdb 86 ===========############# ModifiedVolume.c [10]: PrintVolumeParameters(): CalcVHookFcn= 536918064 the_method= 4 volume_max_distance= 64.0000 distance_check= 8.0000 vertices_count= 12 plot_file= 0 I'm done! 1430.49u 4.62s 24:11 98% 0+15k 1920+813io 31pf+0w