Starting phenix.real_space_refine on Wed Sep 25 21:55:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qpg_14120/09_2024/7qpg_14120_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qpg_14120/09_2024/7qpg_14120.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qpg_14120/09_2024/7qpg_14120.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qpg_14120/09_2024/7qpg_14120.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qpg_14120/09_2024/7qpg_14120_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qpg_14120/09_2024/7qpg_14120_neut.cif" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.004 sd= 0.051 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 298 5.16 5 C 36562 2.51 5 N 9506 2.21 5 O 10798 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 38 residue(s): 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 57164 Number of models: 1 Model: "" Number of chains: 6 Chain: "B" Number of atoms: 4737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 591, 4737 Classifications: {'peptide': 591} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 563} Chain: "C" Number of atoms: 4737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 591, 4737 Classifications: {'peptide': 591} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 563} Chain: "R" Number of atoms: 17614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2208, 17614 Classifications: {'peptide': 2208} Modifications used: {'COO': 1} Link IDs: {'PCIS': 4, 'PTRANS': 69, 'TRANS': 2134} Chain: "S" Number of atoms: 17614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2208, 17614 Classifications: {'peptide': 2208} Modifications used: {'COO': 1} Link IDs: {'PCIS': 4, 'PTRANS': 69, 'TRANS': 2134} Chain: "W" Number of atoms: 6231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 779, 6231 Classifications: {'peptide': 779} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 31, 'TRANS': 747} Chain: "X" Number of atoms: 6231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 779, 6231 Classifications: {'peptide': 779} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 31, 'TRANS': 747} Time building chain proxies: 23.27, per 1000 atoms: 0.41 Number of scatterers: 57164 At special positions: 0 Unit cell: (189, 491.4, 160.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 298 16.00 O 10798 8.00 N 9506 7.00 C 36562 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 12.50 Conformation dependent library (CDL) restraints added in 5.8 seconds 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13812 Finding SS restraints... Secondary structure from input PDB file: 324 helices and 20 sheets defined 63.8% alpha, 8.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.77 Creating SS restraints... Processing helix chain 'B' and resid 2 through 25 removed outlier: 4.206A pdb=" N ALA B 8 " --> pdb=" O ARG B 4 " (cutoff:3.500A) Processing helix chain 'B' and resid 49 through 54 Processing helix chain 'B' and resid 102 through 117 Processing helix chain 'B' and resid 181 through 193 removed outlier: 3.674A pdb=" N HIS B 193 " --> pdb=" O HIS B 189 " (cutoff:3.500A) Processing helix chain 'B' and resid 262 through 282 removed outlier: 3.815A pdb=" N GLU B 268 " --> pdb=" O HIS B 264 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG B 280 " --> pdb=" O ALA B 276 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 311 Processing helix chain 'B' and resid 328 through 340 removed outlier: 4.151A pdb=" N VAL B 332 " --> pdb=" O ASP B 328 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU B 339 " --> pdb=" O SER B 335 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE B 340 " --> pdb=" O VAL B 336 " (cutoff:3.500A) Processing helix chain 'B' and resid 347 through 357 Processing helix chain 'B' and resid 362 through 380 removed outlier: 4.087A pdb=" N LEU B 366 " --> pdb=" O SER B 362 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL B 367 " --> pdb=" O TYR B 363 " (cutoff:3.500A) Processing helix chain 'B' and resid 392 through 403 removed outlier: 3.811A pdb=" N LYS B 396 " --> pdb=" O SER B 392 " (cutoff:3.500A) Processing helix chain 'B' and resid 414 through 437 removed outlier: 3.764A pdb=" N ILE B 423 " --> pdb=" O MET B 419 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY B 424 " --> pdb=" O LEU B 420 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ASP B 426 " --> pdb=" O GLU B 422 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N PHE B 435 " --> pdb=" O ASP B 431 " (cutoff:3.500A) Processing helix chain 'B' and resid 443 through 449 removed outlier: 4.356A pdb=" N TYR B 449 " --> pdb=" O ASN B 445 " (cutoff:3.500A) Processing helix chain 'B' and resid 456 through 482 removed outlier: 3.544A pdb=" N CYS B 477 " --> pdb=" O ILE B 473 " (cutoff:3.500A) Proline residue: B 479 - end of helix Processing helix chain 'B' and resid 484 through 502 removed outlier: 3.585A pdb=" N LEU B 488 " --> pdb=" O GLN B 484 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN B 501 " --> pdb=" O LYS B 497 " (cutoff:3.500A) Processing helix chain 'B' and resid 519 through 524 removed outlier: 3.896A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 25 removed outlier: 4.207A pdb=" N ALA C 8 " --> pdb=" O ARG C 4 " (cutoff:3.500A) Processing helix chain 'C' and resid 49 through 54 Processing helix chain 'C' and resid 102 through 117 Processing helix chain 'C' and resid 181 through 193 removed outlier: 3.674A pdb=" N HIS C 193 " --> pdb=" O HIS C 189 " (cutoff:3.500A) Processing helix chain 'C' and resid 262 through 282 removed outlier: 3.814A pdb=" N GLU C 268 " --> pdb=" O HIS C 264 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ARG C 280 " --> pdb=" O ALA C 276 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 311 Processing helix chain 'C' and resid 328 through 340 removed outlier: 4.151A pdb=" N VAL C 332 " --> pdb=" O ASP C 328 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU C 339 " --> pdb=" O SER C 335 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE C 340 " --> pdb=" O VAL C 336 " (cutoff:3.500A) Processing helix chain 'C' and resid 347 through 357 Processing helix chain 'C' and resid 362 through 380 removed outlier: 4.086A pdb=" N LEU C 366 " --> pdb=" O SER C 362 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL C 367 " --> pdb=" O TYR C 363 " (cutoff:3.500A) Processing helix chain 'C' and resid 392 through 403 removed outlier: 3.811A pdb=" N LYS C 396 " --> pdb=" O SER C 392 " (cutoff:3.500A) Processing helix chain 'C' and resid 414 through 437 removed outlier: 3.764A pdb=" N ILE C 423 " --> pdb=" O MET C 419 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY C 424 " --> pdb=" O LEU C 420 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ASP C 426 " --> pdb=" O GLU C 422 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N PHE C 435 " --> pdb=" O ASP C 431 " (cutoff:3.500A) Processing helix chain 'C' and resid 443 through 449 removed outlier: 4.354A pdb=" N TYR C 449 " --> pdb=" O ASN C 445 " (cutoff:3.500A) Processing helix chain 'C' and resid 456 through 482 removed outlier: 3.545A pdb=" N CYS C 477 " --> pdb=" O ILE C 473 " (cutoff:3.500A) Proline residue: C 479 - end of helix Processing helix chain 'C' and resid 484 through 502 removed outlier: 3.584A pdb=" N LEU C 488 " --> pdb=" O GLN C 484 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLN C 501 " --> pdb=" O LYS C 497 " (cutoff:3.500A) Processing helix chain 'C' and resid 519 through 524 removed outlier: 3.895A pdb=" N TYR C 523 " --> pdb=" O VAL C 519 " (cutoff:3.500A) Processing helix chain 'R' and resid 9 through 16 removed outlier: 3.655A pdb=" N THR R 13 " --> pdb=" O ASN R 10 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N GLY R 14 " --> pdb=" O ASP R 11 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N SER R 15 " --> pdb=" O ASP R 12 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLY R 16 " --> pdb=" O THR R 13 " (cutoff:3.500A) Processing helix chain 'R' and resid 168 through 178 Processing helix chain 'R' and resid 180 through 189 Processing helix chain 'R' and resid 398 through 406 removed outlier: 4.118A pdb=" N ARG R 402 " --> pdb=" O ASN R 398 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS R 405 " --> pdb=" O SER R 401 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS R 406 " --> pdb=" O ARG R 402 " (cutoff:3.500A) Processing helix chain 'R' and resid 408 through 420 removed outlier: 3.775A pdb=" N SER R 414 " --> pdb=" O ALA R 410 " (cutoff:3.500A) Processing helix chain 'R' and resid 423 through 440 Processing helix chain 'R' and resid 447 through 465 removed outlier: 3.620A pdb=" N TRP R 451 " --> pdb=" O GLU R 447 " (cutoff:3.500A) Processing helix chain 'R' and resid 467 through 477 Processing helix chain 'R' and resid 482 through 501 Processing helix chain 'R' and resid 509 through 530 removed outlier: 3.733A pdb=" N THR R 523 " --> pdb=" O HIS R 519 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N THR R 524 " --> pdb=" O ALA R 520 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N TYR R 526 " --> pdb=" O LEU R 522 " (cutoff:3.500A) Processing helix chain 'R' and resid 535 through 545 Processing helix chain 'R' and resid 547 through 559 removed outlier: 4.406A pdb=" N ASP R 551 " --> pdb=" O ASP R 547 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE R 552 " --> pdb=" O ASP R 548 " (cutoff:3.500A) Processing helix chain 'R' and resid 560 through 571 Processing helix chain 'R' and resid 575 through 579 Processing helix chain 'R' and resid 580 through 591 Processing helix chain 'R' and resid 600 through 607 Processing helix chain 'R' and resid 607 through 616 Processing helix chain 'R' and resid 619 through 638 removed outlier: 3.703A pdb=" N ARG R 632 " --> pdb=" O GLU R 628 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLU R 635 " --> pdb=" O ALA R 631 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LEU R 636 " --> pdb=" O ARG R 632 " (cutoff:3.500A) Processing helix chain 'R' and resid 643 through 651 Processing helix chain 'R' and resid 667 through 671 removed outlier: 3.733A pdb=" N ILE R 671 " --> pdb=" O TRP R 668 " (cutoff:3.500A) Processing helix chain 'R' and resid 679 through 701 Processing helix chain 'R' and resid 707 through 712 Processing helix chain 'R' and resid 715 through 726 Processing helix chain 'R' and resid 729 through 731 No H-bonds generated for 'chain 'R' and resid 729 through 731' Processing helix chain 'R' and resid 732 through 740 Processing helix chain 'R' and resid 740 through 747 Processing helix chain 'R' and resid 752 through 769 removed outlier: 3.528A pdb=" N SER R 769 " --> pdb=" O ASN R 765 " (cutoff:3.500A) Processing helix chain 'R' and resid 777 through 790 removed outlier: 3.693A pdb=" N ALA R 781 " --> pdb=" O THR R 777 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA R 785 " --> pdb=" O ALA R 781 " (cutoff:3.500A) Processing helix chain 'R' and resid 793 through 805 removed outlier: 3.545A pdb=" N PHE R 797 " --> pdb=" O THR R 793 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP R 798 " --> pdb=" O ASP R 794 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ALA R 799 " --> pdb=" O LEU R 795 " (cutoff:3.500A) Processing helix chain 'R' and resid 812 through 825 removed outlier: 3.661A pdb=" N GLU R 824 " --> pdb=" O LYS R 820 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N MET R 825 " --> pdb=" O GLN R 821 " (cutoff:3.500A) Processing helix chain 'R' and resid 829 through 849 Processing helix chain 'R' and resid 860 through 870 Processing helix chain 'R' and resid 875 through 887 removed outlier: 3.556A pdb=" N VAL R 883 " --> pdb=" O ASP R 879 " (cutoff:3.500A) Processing helix chain 'R' and resid 890 through 905 removed outlier: 4.259A pdb=" N ILE R 894 " --> pdb=" O SER R 890 " (cutoff:3.500A) Processing helix chain 'R' and resid 907 through 918 Processing helix chain 'R' and resid 919 through 940 removed outlier: 3.687A pdb=" N LYS R 925 " --> pdb=" O ALA R 921 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU R 940 " --> pdb=" O LEU R 936 " (cutoff:3.500A) Processing helix chain 'R' and resid 945 through 970 removed outlier: 3.897A pdb=" N ASP R 961 " --> pdb=" O LYS R 957 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE R 962 " --> pdb=" O THR R 958 " (cutoff:3.500A) Processing helix chain 'R' and resid 973 through 998 removed outlier: 3.932A pdb=" N GLU R 979 " --> pdb=" O GLN R 975 " (cutoff:3.500A) Processing helix chain 'R' and resid 1002 through 1008 removed outlier: 3.600A pdb=" N ASN R1008 " --> pdb=" O GLU R1004 " (cutoff:3.500A) Processing helix chain 'R' and resid 1008 through 1029 removed outlier: 3.838A pdb=" N VAL R1012 " --> pdb=" O ASN R1008 " (cutoff:3.500A) Processing helix chain 'R' and resid 1047 through 1060 removed outlier: 3.534A pdb=" N LYS R1051 " --> pdb=" O SER R1047 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ALA R1058 " --> pdb=" O ARG R1054 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU R1059 " --> pdb=" O GLN R1055 " (cutoff:3.500A) Processing helix chain 'R' and resid 1062 through 1077 Processing helix chain 'R' and resid 1080 through 1094 Processing helix chain 'R' and resid 1096 through 1116 Processing helix chain 'R' and resid 1127 through 1142 removed outlier: 3.798A pdb=" N ILE R1142 " --> pdb=" O GLN R1138 " (cutoff:3.500A) Processing helix chain 'R' and resid 1147 through 1167 removed outlier: 3.527A pdb=" N HIS R1157 " --> pdb=" O GLU R1153 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET R1160 " --> pdb=" O LYS R1156 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLN R1167 " --> pdb=" O GLU R1163 " (cutoff:3.500A) Processing helix chain 'R' and resid 1178 through 1183 removed outlier: 4.099A pdb=" N GLY R1182 " --> pdb=" O LYS R1178 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR R1183 " --> pdb=" O ALA R1179 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 1178 through 1183' Processing helix chain 'R' and resid 1188 through 1192 removed outlier: 4.338A pdb=" N TRP R1191 " --> pdb=" O TYR R1188 " (cutoff:3.500A) Processing helix chain 'R' and resid 1205 through 1208 removed outlier: 3.731A pdb=" N MET R1208 " --> pdb=" O GLU R1205 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 1205 through 1208' Processing helix chain 'R' and resid 1209 through 1221 Processing helix chain 'R' and resid 1247 through 1265 removed outlier: 3.992A pdb=" N VAL R1251 " --> pdb=" O LEU R1247 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN R1261 " --> pdb=" O ALA R1257 " (cutoff:3.500A) Processing helix chain 'R' and resid 1267 through 1288 removed outlier: 3.853A pdb=" N ARG R1273 " --> pdb=" O GLU R1269 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SER R1286 " --> pdb=" O CYS R1282 " (cutoff:3.500A) Processing helix chain 'R' and resid 1292 through 1301 removed outlier: 4.381A pdb=" N LYS R1298 " --> pdb=" O THR R1294 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU R1299 " --> pdb=" O LEU R1295 " (cutoff:3.500A) Processing helix chain 'R' and resid 1302 through 1336 removed outlier: 3.598A pdb=" N GLU R1325 " --> pdb=" O ILE R1321 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR R1329 " --> pdb=" O GLU R1325 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE R1335 " --> pdb=" O LEU R1331 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN R1336 " --> pdb=" O HIS R1332 " (cutoff:3.500A) Processing helix chain 'R' and resid 1341 through 1350 removed outlier: 3.614A pdb=" N THR R1350 " --> pdb=" O LEU R1346 " (cutoff:3.500A) Processing helix chain 'R' and resid 1355 through 1367 removed outlier: 4.164A pdb=" N GLU R1359 " --> pdb=" O LYS R1355 " (cutoff:3.500A) Processing helix chain 'R' and resid 1371 through 1389 removed outlier: 3.519A pdb=" N ILE R1375 " --> pdb=" O ASN R1371 " (cutoff:3.500A) Processing helix chain 'R' and resid 1391 through 1414 removed outlier: 3.516A pdb=" N GLY R1395 " --> pdb=" O GLU R1391 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU R1396 " --> pdb=" O ILE R1392 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS R1397 " --> pdb=" O GLU R1393 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LEU R1414 " --> pdb=" O ARG R1410 " (cutoff:3.500A) Processing helix chain 'R' and resid 1418 through 1422 removed outlier: 3.837A pdb=" N VAL R1421 " --> pdb=" O PHE R1418 " (cutoff:3.500A) Processing helix chain 'R' and resid 1425 through 1429 Processing helix chain 'R' and resid 1430 through 1438 removed outlier: 4.320A pdb=" N LYS R1434 " --> pdb=" O LYS R1430 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ALA R1435 " --> pdb=" O ASP R1431 " (cutoff:3.500A) Processing helix chain 'R' and resid 1443 through 1454 removed outlier: 3.518A pdb=" N PHE R1454 " --> pdb=" O TYR R1450 " (cutoff:3.500A) Processing helix chain 'R' and resid 1457 through 1476 removed outlier: 3.675A pdb=" N VAL R1461 " --> pdb=" O ASP R1457 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR R1473 " --> pdb=" O LEU R1469 " (cutoff:3.500A) Processing helix chain 'R' and resid 1482 through 1502 removed outlier: 3.617A pdb=" N SER R1486 " --> pdb=" O ALA R1482 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARG R1489 " --> pdb=" O ASP R1485 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ARG R1490 " --> pdb=" O SER R1486 " (cutoff:3.500A) Proline residue: R1492 - end of helix removed outlier: 3.876A pdb=" N GLU R1500 " --> pdb=" O ALA R1496 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N MET R1501 " --> pdb=" O LYS R1497 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL R1502 " --> pdb=" O ALA R1498 " (cutoff:3.500A) Processing helix chain 'R' and resid 1503 through 1505 No H-bonds generated for 'chain 'R' and resid 1503 through 1505' Processing helix chain 'R' and resid 1508 through 1521 Processing helix chain 'R' and resid 1526 through 1541 Processing helix chain 'R' and resid 1551 through 1562 removed outlier: 3.744A pdb=" N ILE R1555 " --> pdb=" O GLN R1551 " (cutoff:3.500A) Processing helix chain 'R' and resid 1569 through 1579 removed outlier: 3.760A pdb=" N HIS R1579 " --> pdb=" O TYR R1575 " (cutoff:3.500A) Processing helix chain 'R' and resid 1584 through 1589 Processing helix chain 'R' and resid 1600 through 1608 Processing helix chain 'R' and resid 1609 through 1612 removed outlier: 3.853A pdb=" N LEU R1612 " --> pdb=" O SER R1609 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 1609 through 1612' Processing helix chain 'R' and resid 1615 through 1628 removed outlier: 4.592A pdb=" N THR R1619 " --> pdb=" O GLU R1615 " (cutoff:3.500A) Processing helix chain 'R' and resid 1630 through 1646 removed outlier: 4.013A pdb=" N LEU R1634 " --> pdb=" O SER R1630 " (cutoff:3.500A) Processing helix chain 'R' and resid 1646 through 1655 removed outlier: 3.965A pdb=" N LYS R1650 " --> pdb=" O LYS R1646 " (cutoff:3.500A) Processing helix chain 'R' and resid 1660 through 1680 removed outlier: 4.437A pdb=" N LYS R1665 " --> pdb=" O THR R1661 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLU R1666 " --> pdb=" O LEU R1662 " (cutoff:3.500A) Processing helix chain 'R' and resid 1683 through 1698 removed outlier: 3.503A pdb=" N ALA R1687 " --> pdb=" O ASN R1683 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER R1693 " --> pdb=" O ALA R1689 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASP R1697 " --> pdb=" O SER R1693 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ILE R1698 " --> pdb=" O LEU R1694 " (cutoff:3.500A) Processing helix chain 'R' and resid 1701 through 1721 Processing helix chain 'R' and resid 1727 through 1755 removed outlier: 3.534A pdb=" N LYS R1731 " --> pdb=" O GLU R1727 " (cutoff:3.500A) Processing helix chain 'R' and resid 1759 through 1765 Processing helix chain 'R' and resid 1768 through 1777 Processing helix chain 'R' and resid 1779 through 1788 removed outlier: 4.025A pdb=" N ASN R1783 " --> pdb=" O HIS R1779 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE R1786 " --> pdb=" O ILE R1782 " (cutoff:3.500A) Processing helix chain 'R' and resid 1796 through 1809 removed outlier: 3.708A pdb=" N GLU R1803 " --> pdb=" O ALA R1799 " (cutoff:3.500A) Processing helix chain 'R' and resid 1811 through 1825 removed outlier: 4.213A pdb=" N VAL R1815 " --> pdb=" O ASN R1811 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N CYS R1825 " --> pdb=" O GLU R1821 " (cutoff:3.500A) Processing helix chain 'R' and resid 1833 through 1839 removed outlier: 3.579A pdb=" N GLU R1839 " --> pdb=" O SER R1835 " (cutoff:3.500A) Processing helix chain 'R' and resid 1840 through 1842 No H-bonds generated for 'chain 'R' and resid 1840 through 1842' Processing helix chain 'R' and resid 1843 through 1856 removed outlier: 3.664A pdb=" N ARG R1847 " --> pdb=" O ASP R1843 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER R1855 " --> pdb=" O TYR R1851 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG R1856 " --> pdb=" O LEU R1852 " (cutoff:3.500A) Processing helix chain 'R' and resid 1857 through 1871 removed outlier: 3.514A pdb=" N ARG R1863 " --> pdb=" O ASP R1859 " (cutoff:3.500A) Processing helix chain 'R' and resid 1882 through 1897 Processing helix chain 'R' and resid 1898 through 1907 removed outlier: 3.538A pdb=" N LEU R1905 " --> pdb=" O THR R1901 " (cutoff:3.500A) Processing helix chain 'R' and resid 1909 through 1929 Processing helix chain 'R' and resid 1934 through 1938 Processing helix chain 'R' and resid 1942 through 1954 removed outlier: 3.631A pdb=" N MET R1946 " --> pdb=" O PRO R1942 " (cutoff:3.500A) Processing helix chain 'R' and resid 1957 through 1972 removed outlier: 3.728A pdb=" N GLU R1970 " --> pdb=" O GLU R1966 " (cutoff:3.500A) Processing helix chain 'R' and resid 1975 through 1989 removed outlier: 3.553A pdb=" N LEU R1987 " --> pdb=" O LEU R1983 " (cutoff:3.500A) Processing helix chain 'R' and resid 1991 through 2002 Processing helix chain 'R' and resid 2006 through 2011 removed outlier: 3.610A pdb=" N GLN R2010 " --> pdb=" O SER R2007 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL R2011 " --> pdb=" O LEU R2008 " (cutoff:3.500A) Processing helix chain 'R' and resid 2013 through 2029 removed outlier: 3.583A pdb=" N ARG R2020 " --> pdb=" O LYS R2016 " (cutoff:3.500A) Proline residue: R2025 - end of helix Processing helix chain 'R' and resid 2034 through 2051 Processing helix chain 'R' and resid 2053 through 2057 Processing helix chain 'R' and resid 2058 through 2069 Processing helix chain 'R' and resid 2071 through 2081 removed outlier: 3.657A pdb=" N LEU R2081 " --> pdb=" O ALA R2077 " (cutoff:3.500A) Processing helix chain 'R' and resid 2084 through 2097 removed outlier: 3.572A pdb=" N GLY R2097 " --> pdb=" O LYS R2093 " (cutoff:3.500A) Processing helix chain 'R' and resid 2100 through 2111 Processing helix chain 'R' and resid 2117 through 2135 removed outlier: 3.608A pdb=" N HIS R2122 " --> pdb=" O ALA R2118 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLN R2123 " --> pdb=" O GLY R2119 " (cutoff:3.500A) Processing helix chain 'R' and resid 2137 through 2143 removed outlier: 4.435A pdb=" N LEU R2141 " --> pdb=" O GLU R2137 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LYS R2143 " --> pdb=" O GLY R2139 " (cutoff:3.500A) Processing helix chain 'R' and resid 2145 through 2157 removed outlier: 4.112A pdb=" N MET R2149 " --> pdb=" O LYS R2145 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA R2154 " --> pdb=" O LEU R2150 " (cutoff:3.500A) Processing helix chain 'R' and resid 2159 through 2170 removed outlier: 4.457A pdb=" N LEU R2163 " --> pdb=" O ASN R2159 " (cutoff:3.500A) Processing helix chain 'R' and resid 2172 through 2187 removed outlier: 3.910A pdb=" N ALA R2176 " --> pdb=" O SER R2172 " (cutoff:3.500A) Processing helix chain 'R' and resid 2196 through 2208 Processing helix chain 'S' and resid 9 through 16 removed outlier: 3.655A pdb=" N THR S 13 " --> pdb=" O ASN S 10 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N GLY S 14 " --> pdb=" O ASP S 11 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N SER S 15 " --> pdb=" O ASP S 12 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLY S 16 " --> pdb=" O THR S 13 " (cutoff:3.500A) Processing helix chain 'S' and resid 168 through 178 Processing helix chain 'S' and resid 180 through 189 Processing helix chain 'S' and resid 398 through 406 removed outlier: 4.118A pdb=" N ARG S 402 " --> pdb=" O ASN S 398 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N HIS S 405 " --> pdb=" O SER S 401 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS S 406 " --> pdb=" O ARG S 402 " (cutoff:3.500A) Processing helix chain 'S' and resid 408 through 420 removed outlier: 3.774A pdb=" N SER S 414 " --> pdb=" O ALA S 410 " (cutoff:3.500A) Processing helix chain 'S' and resid 423 through 440 Processing helix chain 'S' and resid 447 through 465 removed outlier: 3.621A pdb=" N TRP S 451 " --> pdb=" O GLU S 447 " (cutoff:3.500A) Processing helix chain 'S' and resid 467 through 477 Processing helix chain 'S' and resid 482 through 501 Processing helix chain 'S' and resid 509 through 530 removed outlier: 3.733A pdb=" N THR S 523 " --> pdb=" O HIS S 519 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N THR S 524 " --> pdb=" O ALA S 520 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N TYR S 526 " --> pdb=" O LEU S 522 " (cutoff:3.500A) Processing helix chain 'S' and resid 535 through 545 Processing helix chain 'S' and resid 548 through 559 removed outlier: 3.676A pdb=" N ILE S 552 " --> pdb=" O ASP S 548 " (cutoff:3.500A) Processing helix chain 'S' and resid 560 through 571 Processing helix chain 'S' and resid 575 through 579 Processing helix chain 'S' and resid 580 through 591 Processing helix chain 'S' and resid 600 through 607 Processing helix chain 'S' and resid 607 through 616 Processing helix chain 'S' and resid 619 through 638 removed outlier: 3.702A pdb=" N ARG S 632 " --> pdb=" O GLU S 628 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLU S 635 " --> pdb=" O ALA S 631 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LEU S 636 " --> pdb=" O ARG S 632 " (cutoff:3.500A) Processing helix chain 'S' and resid 643 through 651 Processing helix chain 'S' and resid 667 through 671 removed outlier: 3.732A pdb=" N ILE S 671 " --> pdb=" O TRP S 668 " (cutoff:3.500A) Processing helix chain 'S' and resid 679 through 701 Processing helix chain 'S' and resid 707 through 712 Processing helix chain 'S' and resid 715 through 726 Processing helix chain 'S' and resid 729 through 731 No H-bonds generated for 'chain 'S' and resid 729 through 731' Processing helix chain 'S' and resid 732 through 740 Processing helix chain 'S' and resid 740 through 747 Processing helix chain 'S' and resid 752 through 769 removed outlier: 3.528A pdb=" N SER S 769 " --> pdb=" O ASN S 765 " (cutoff:3.500A) Processing helix chain 'S' and resid 777 through 790 removed outlier: 3.692A pdb=" N ALA S 781 " --> pdb=" O THR S 777 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA S 785 " --> pdb=" O ALA S 781 " (cutoff:3.500A) Processing helix chain 'S' and resid 793 through 805 removed outlier: 3.546A pdb=" N PHE S 797 " --> pdb=" O THR S 793 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP S 798 " --> pdb=" O ASP S 794 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA S 799 " --> pdb=" O LEU S 795 " (cutoff:3.500A) Processing helix chain 'S' and resid 812 through 825 removed outlier: 3.661A pdb=" N GLU S 824 " --> pdb=" O LYS S 820 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N MET S 825 " --> pdb=" O GLN S 821 " (cutoff:3.500A) Processing helix chain 'S' and resid 829 through 849 Processing helix chain 'S' and resid 860 through 870 Processing helix chain 'S' and resid 875 through 887 removed outlier: 3.556A pdb=" N VAL S 883 " --> pdb=" O ASP S 879 " (cutoff:3.500A) Processing helix chain 'S' and resid 890 through 905 removed outlier: 4.259A pdb=" N ILE S 894 " --> pdb=" O SER S 890 " (cutoff:3.500A) Processing helix chain 'S' and resid 907 through 918 Processing helix chain 'S' and resid 919 through 940 removed outlier: 3.686A pdb=" N LYS S 925 " --> pdb=" O ALA S 921 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU S 940 " --> pdb=" O LEU S 936 " (cutoff:3.500A) Processing helix chain 'S' and resid 945 through 970 removed outlier: 3.897A pdb=" N ASP S 961 " --> pdb=" O LYS S 957 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE S 962 " --> pdb=" O THR S 958 " (cutoff:3.500A) Processing helix chain 'S' and resid 973 through 998 removed outlier: 3.930A pdb=" N GLU S 979 " --> pdb=" O GLN S 975 " (cutoff:3.500A) Processing helix chain 'S' and resid 1002 through 1008 removed outlier: 3.600A pdb=" N ASN S1008 " --> pdb=" O GLU S1004 " (cutoff:3.500A) Processing helix chain 'S' and resid 1008 through 1029 removed outlier: 3.838A pdb=" N VAL S1012 " --> pdb=" O ASN S1008 " (cutoff:3.500A) Processing helix chain 'S' and resid 1047 through 1060 removed outlier: 3.533A pdb=" N LYS S1051 " --> pdb=" O SER S1047 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ALA S1058 " --> pdb=" O ARG S1054 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU S1059 " --> pdb=" O GLN S1055 " (cutoff:3.500A) Processing helix chain 'S' and resid 1062 through 1077 Processing helix chain 'S' and resid 1080 through 1094 Processing helix chain 'S' and resid 1096 through 1116 Processing helix chain 'S' and resid 1127 through 1142 removed outlier: 3.798A pdb=" N ILE S1142 " --> pdb=" O GLN S1138 " (cutoff:3.500A) Processing helix chain 'S' and resid 1147 through 1167 removed outlier: 3.527A pdb=" N HIS S1157 " --> pdb=" O GLU S1153 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET S1160 " --> pdb=" O LYS S1156 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLN S1167 " --> pdb=" O GLU S1163 " (cutoff:3.500A) Processing helix chain 'S' and resid 1178 through 1183 removed outlier: 4.099A pdb=" N GLY S1182 " --> pdb=" O LYS S1178 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR S1183 " --> pdb=" O ALA S1179 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 1178 through 1183' Processing helix chain 'S' and resid 1188 through 1192 removed outlier: 4.340A pdb=" N TRP S1191 " --> pdb=" O TYR S1188 " (cutoff:3.500A) Processing helix chain 'S' and resid 1205 through 1208 removed outlier: 3.731A pdb=" N MET S1208 " --> pdb=" O GLU S1205 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 1205 through 1208' Processing helix chain 'S' and resid 1209 through 1221 Processing helix chain 'S' and resid 1247 through 1265 removed outlier: 3.990A pdb=" N VAL S1251 " --> pdb=" O LEU S1247 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN S1261 " --> pdb=" O ALA S1257 " (cutoff:3.500A) Processing helix chain 'S' and resid 1267 through 1288 removed outlier: 3.852A pdb=" N ARG S1273 " --> pdb=" O GLU S1269 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N SER S1286 " --> pdb=" O CYS S1282 " (cutoff:3.500A) Processing helix chain 'S' and resid 1292 through 1301 removed outlier: 4.380A pdb=" N LYS S1298 " --> pdb=" O THR S1294 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU S1299 " --> pdb=" O LEU S1295 " (cutoff:3.500A) Processing helix chain 'S' and resid 1302 through 1336 removed outlier: 3.597A pdb=" N GLU S1325 " --> pdb=" O ILE S1321 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR S1329 " --> pdb=" O GLU S1325 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE S1335 " --> pdb=" O LEU S1331 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASN S1336 " --> pdb=" O HIS S1332 " (cutoff:3.500A) Processing helix chain 'S' and resid 1341 through 1350 removed outlier: 3.615A pdb=" N THR S1350 " --> pdb=" O LEU S1346 " (cutoff:3.500A) Processing helix chain 'S' and resid 1355 through 1367 removed outlier: 4.162A pdb=" N GLU S1359 " --> pdb=" O LYS S1355 " (cutoff:3.500A) Processing helix chain 'S' and resid 1371 through 1389 removed outlier: 3.519A pdb=" N ILE S1375 " --> pdb=" O ASN S1371 " (cutoff:3.500A) Processing helix chain 'S' and resid 1391 through 1414 removed outlier: 3.516A pdb=" N GLY S1395 " --> pdb=" O GLU S1391 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU S1396 " --> pdb=" O ILE S1392 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS S1397 " --> pdb=" O GLU S1393 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEU S1414 " --> pdb=" O ARG S1410 " (cutoff:3.500A) Processing helix chain 'S' and resid 1418 through 1422 removed outlier: 3.836A pdb=" N VAL S1421 " --> pdb=" O PHE S1418 " (cutoff:3.500A) Processing helix chain 'S' and resid 1425 through 1429 Processing helix chain 'S' and resid 1430 through 1438 removed outlier: 4.321A pdb=" N LYS S1434 " --> pdb=" O LYS S1430 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ALA S1435 " --> pdb=" O ASP S1431 " (cutoff:3.500A) Processing helix chain 'S' and resid 1443 through 1454 removed outlier: 3.518A pdb=" N PHE S1454 " --> pdb=" O TYR S1450 " (cutoff:3.500A) Processing helix chain 'S' and resid 1457 through 1476 removed outlier: 3.674A pdb=" N VAL S1461 " --> pdb=" O ASP S1457 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR S1473 " --> pdb=" O LEU S1469 " (cutoff:3.500A) Processing helix chain 'S' and resid 1482 through 1502 removed outlier: 3.617A pdb=" N SER S1486 " --> pdb=" O ALA S1482 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG S1489 " --> pdb=" O ASP S1485 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ARG S1490 " --> pdb=" O SER S1486 " (cutoff:3.500A) Proline residue: S1492 - end of helix removed outlier: 3.877A pdb=" N GLU S1500 " --> pdb=" O ALA S1496 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N MET S1501 " --> pdb=" O LYS S1497 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N VAL S1502 " --> pdb=" O ALA S1498 " (cutoff:3.500A) Processing helix chain 'S' and resid 1503 through 1505 No H-bonds generated for 'chain 'S' and resid 1503 through 1505' Processing helix chain 'S' and resid 1508 through 1521 Processing helix chain 'S' and resid 1526 through 1541 Processing helix chain 'S' and resid 1551 through 1562 removed outlier: 3.743A pdb=" N ILE S1555 " --> pdb=" O GLN S1551 " (cutoff:3.500A) Processing helix chain 'S' and resid 1569 through 1579 removed outlier: 3.760A pdb=" N HIS S1579 " --> pdb=" O TYR S1575 " (cutoff:3.500A) Processing helix chain 'S' and resid 1584 through 1589 Processing helix chain 'S' and resid 1600 through 1608 Processing helix chain 'S' and resid 1609 through 1612 removed outlier: 3.853A pdb=" N LEU S1612 " --> pdb=" O SER S1609 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 1609 through 1612' Processing helix chain 'S' and resid 1615 through 1628 removed outlier: 4.592A pdb=" N THR S1619 " --> pdb=" O GLU S1615 " (cutoff:3.500A) Processing helix chain 'S' and resid 1630 through 1646 removed outlier: 4.012A pdb=" N LEU S1634 " --> pdb=" O SER S1630 " (cutoff:3.500A) Processing helix chain 'S' and resid 1646 through 1655 removed outlier: 3.963A pdb=" N LYS S1650 " --> pdb=" O LYS S1646 " (cutoff:3.500A) Processing helix chain 'S' and resid 1660 through 1680 removed outlier: 4.438A pdb=" N LYS S1665 " --> pdb=" O THR S1661 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLU S1666 " --> pdb=" O LEU S1662 " (cutoff:3.500A) Processing helix chain 'S' and resid 1683 through 1698 removed outlier: 3.503A pdb=" N ALA S1687 " --> pdb=" O ASN S1683 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER S1693 " --> pdb=" O ALA S1689 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASP S1697 " --> pdb=" O SER S1693 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE S1698 " --> pdb=" O LEU S1694 " (cutoff:3.500A) Processing helix chain 'S' and resid 1701 through 1721 Processing helix chain 'S' and resid 1727 through 1755 removed outlier: 3.534A pdb=" N LYS S1731 " --> pdb=" O GLU S1727 " (cutoff:3.500A) Processing helix chain 'S' and resid 1759 through 1765 Processing helix chain 'S' and resid 1768 through 1777 Processing helix chain 'S' and resid 1779 through 1788 removed outlier: 4.025A pdb=" N ASN S1783 " --> pdb=" O HIS S1779 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE S1786 " --> pdb=" O ILE S1782 " (cutoff:3.500A) Processing helix chain 'S' and resid 1796 through 1809 removed outlier: 3.707A pdb=" N GLU S1803 " --> pdb=" O ALA S1799 " (cutoff:3.500A) Processing helix chain 'S' and resid 1811 through 1825 removed outlier: 4.213A pdb=" N VAL S1815 " --> pdb=" O ASN S1811 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N CYS S1825 " --> pdb=" O GLU S1821 " (cutoff:3.500A) Processing helix chain 'S' and resid 1833 through 1839 removed outlier: 3.579A pdb=" N GLU S1839 " --> pdb=" O SER S1835 " (cutoff:3.500A) Processing helix chain 'S' and resid 1840 through 1842 No H-bonds generated for 'chain 'S' and resid 1840 through 1842' Processing helix chain 'S' and resid 1843 through 1856 removed outlier: 3.663A pdb=" N ARG S1847 " --> pdb=" O ASP S1843 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N SER S1855 " --> pdb=" O TYR S1851 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ARG S1856 " --> pdb=" O LEU S1852 " (cutoff:3.500A) Processing helix chain 'S' and resid 1857 through 1871 removed outlier: 3.514A pdb=" N ARG S1863 " --> pdb=" O ASP S1859 " (cutoff:3.500A) Processing helix chain 'S' and resid 1882 through 1897 Processing helix chain 'S' and resid 1898 through 1907 removed outlier: 3.538A pdb=" N LEU S1905 " --> pdb=" O THR S1901 " (cutoff:3.500A) Processing helix chain 'S' and resid 1909 through 1929 Processing helix chain 'S' and resid 1934 through 1938 Processing helix chain 'S' and resid 1942 through 1954 removed outlier: 3.631A pdb=" N MET S1946 " --> pdb=" O PRO S1942 " (cutoff:3.500A) Processing helix chain 'S' and resid 1957 through 1972 removed outlier: 3.729A pdb=" N GLU S1970 " --> pdb=" O GLU S1966 " (cutoff:3.500A) Processing helix chain 'S' and resid 1975 through 1989 removed outlier: 3.553A pdb=" N LEU S1987 " --> pdb=" O LEU S1983 " (cutoff:3.500A) Processing helix chain 'S' and resid 1991 through 2002 Processing helix chain 'S' and resid 2006 through 2011 removed outlier: 3.611A pdb=" N GLN S2010 " --> pdb=" O SER S2007 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL S2011 " --> pdb=" O LEU S2008 " (cutoff:3.500A) Processing helix chain 'S' and resid 2013 through 2029 removed outlier: 3.582A pdb=" N ARG S2020 " --> pdb=" O LYS S2016 " (cutoff:3.500A) Proline residue: S2025 - end of helix Processing helix chain 'S' and resid 2034 through 2051 Processing helix chain 'S' and resid 2053 through 2057 Processing helix chain 'S' and resid 2058 through 2069 Processing helix chain 'S' and resid 2071 through 2081 removed outlier: 3.658A pdb=" N LEU S2081 " --> pdb=" O ALA S2077 " (cutoff:3.500A) Processing helix chain 'S' and resid 2084 through 2097 removed outlier: 3.571A pdb=" N GLY S2097 " --> pdb=" O LYS S2093 " (cutoff:3.500A) Processing helix chain 'S' and resid 2100 through 2111 Processing helix chain 'S' and resid 2117 through 2135 removed outlier: 3.608A pdb=" N HIS S2122 " --> pdb=" O ALA S2118 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLN S2123 " --> pdb=" O GLY S2119 " (cutoff:3.500A) Processing helix chain 'S' and resid 2137 through 2143 removed outlier: 4.435A pdb=" N LEU S2141 " --> pdb=" O GLU S2137 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS S2143 " --> pdb=" O GLY S2139 " (cutoff:3.500A) Processing helix chain 'S' and resid 2145 through 2157 removed outlier: 4.112A pdb=" N MET S2149 " --> pdb=" O LYS S2145 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA S2154 " --> pdb=" O LEU S2150 " (cutoff:3.500A) Processing helix chain 'S' and resid 2159 through 2170 removed outlier: 4.455A pdb=" N LEU S2163 " --> pdb=" O ASN S2159 " (cutoff:3.500A) Processing helix chain 'S' and resid 2172 through 2187 removed outlier: 3.910A pdb=" N ALA S2176 " --> pdb=" O SER S2172 " (cutoff:3.500A) Processing helix chain 'S' and resid 2196 through 2208 Processing helix chain 'W' and resid 4 through 13 removed outlier: 3.695A pdb=" N VAL W 8 " --> pdb=" O PHE W 4 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA W 10 " --> pdb=" O THR W 6 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N HIS W 11 " --> pdb=" O GLU W 7 " (cutoff:3.500A) Processing helix chain 'W' and resid 16 through 47 removed outlier: 3.850A pdb=" N SER W 43 " --> pdb=" O CYS W 39 " (cutoff:3.500A) Processing helix chain 'W' and resid 52 through 82 removed outlier: 3.852A pdb=" N GLN W 57 " --> pdb=" O MET W 53 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG W 82 " --> pdb=" O GLU W 78 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 128 removed outlier: 3.867A pdb=" N GLN W 98 " --> pdb=" O ASP W 94 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR W 127 " --> pdb=" O ASN W 123 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU W 128 " --> pdb=" O CYS W 124 " (cutoff:3.500A) Processing helix chain 'W' and resid 130 through 151 removed outlier: 3.557A pdb=" N ARG W 151 " --> pdb=" O LEU W 147 " (cutoff:3.500A) Processing helix chain 'W' and resid 155 through 184 removed outlier: 3.701A pdb=" N GLN W 182 " --> pdb=" O GLY W 178 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LYS W 183 " --> pdb=" O GLU W 179 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU W 184 " --> pdb=" O GLU W 180 " (cutoff:3.500A) Processing helix chain 'W' and resid 197 through 203 removed outlier: 3.651A pdb=" N TYR W 201 " --> pdb=" O SER W 197 " (cutoff:3.500A) Processing helix chain 'W' and resid 223 through 234 Processing helix chain 'W' and resid 236 through 252 removed outlier: 3.535A pdb=" N MET W 247 " --> pdb=" O SER W 243 " (cutoff:3.500A) Processing helix chain 'W' and resid 252 through 259 removed outlier: 3.612A pdb=" N LEU W 256 " --> pdb=" O ILE W 252 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA W 257 " --> pdb=" O LEU W 253 " (cutoff:3.500A) Processing helix chain 'W' and resid 288 through 307 removed outlier: 3.670A pdb=" N VAL W 302 " --> pdb=" O LEU W 298 " (cutoff:3.500A) Processing helix chain 'W' and resid 325 through 333 removed outlier: 3.614A pdb=" N MET W 329 " --> pdb=" O PRO W 325 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 346 removed outlier: 3.721A pdb=" N GLU W 340 " --> pdb=" O GLU W 336 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N CYS W 341 " --> pdb=" O ASP W 337 " (cutoff:3.500A) Processing helix chain 'W' and resid 354 through 360 removed outlier: 4.508A pdb=" N GLN W 359 " --> pdb=" O SER W 356 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLN W 360 " --> pdb=" O LYS W 357 " (cutoff:3.500A) Processing helix chain 'W' and resid 361 through 378 removed outlier: 3.885A pdb=" N LEU W 375 " --> pdb=" O PHE W 371 " (cutoff:3.500A) Processing helix chain 'W' and resid 386 through 393 removed outlier: 3.802A pdb=" N ALA W 392 " --> pdb=" O LEU W 388 " (cutoff:3.500A) Processing helix chain 'W' and resid 394 through 404 removed outlier: 3.766A pdb=" N LYS W 402 " --> pdb=" O HIS W 398 " (cutoff:3.500A) Processing helix chain 'W' and resid 405 through 414 removed outlier: 3.626A pdb=" N ALA W 410 " --> pdb=" O ASP W 406 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ALA W 411 " --> pdb=" O VAL W 407 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU W 414 " --> pdb=" O ALA W 410 " (cutoff:3.500A) Processing helix chain 'W' and resid 440 through 447 removed outlier: 3.570A pdb=" N ASN W 443 " --> pdb=" O ASP W 440 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU W 445 " --> pdb=" O ASP W 442 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLU W 446 " --> pdb=" O ASN W 443 " (cutoff:3.500A) Processing helix chain 'W' and resid 468 through 472 removed outlier: 3.745A pdb=" N SER W 471 " --> pdb=" O ASP W 468 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE W 472 " --> pdb=" O GLN W 469 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 468 through 472' Processing helix chain 'W' and resid 481 through 498 removed outlier: 3.565A pdb=" N THR W 498 " --> pdb=" O LEU W 494 " (cutoff:3.500A) Processing helix chain 'W' and resid 501 through 527 removed outlier: 3.724A pdb=" N ASP W 521 " --> pdb=" O HIS W 517 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL W 523 " --> pdb=" O PHE W 519 " (cutoff:3.500A) Proline residue: W 524 - end of helix Processing helix chain 'W' and resid 534 through 556 removed outlier: 3.743A pdb=" N ALA W 538 " --> pdb=" O LEU W 534 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA W 539 " --> pdb=" O PRO W 535 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU W 553 " --> pdb=" O ALA W 549 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR W 554 " --> pdb=" O HIS W 550 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N GLY W 556 " --> pdb=" O LEU W 552 " (cutoff:3.500A) Processing helix chain 'W' and resid 557 through 560 Processing helix chain 'W' and resid 574 through 576 No H-bonds generated for 'chain 'W' and resid 574 through 576' Processing helix chain 'W' and resid 577 through 604 removed outlier: 3.504A pdb=" N ARG W 582 " --> pdb=" O VAL W 578 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N CYS W 588 " --> pdb=" O LEU W 584 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N PHE W 589 " --> pdb=" O GLY W 585 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN W 592 " --> pdb=" O CYS W 588 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU W 599 " --> pdb=" O ALA W 595 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N GLU W 602 " --> pdb=" O GLY W 598 " (cutoff:3.500A) Processing helix chain 'W' and resid 605 through 611 removed outlier: 3.994A pdb=" N ARG W 608 " --> pdb=" O SER W 605 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N ASN W 609 " --> pdb=" O SER W 606 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER W 611 " --> pdb=" O ARG W 608 " (cutoff:3.500A) Processing helix chain 'W' and resid 615 through 641 removed outlier: 3.502A pdb=" N ALA W 625 " --> pdb=" O ALA W 621 " (cutoff:3.500A) Processing helix chain 'W' and resid 645 through 670 removed outlier: 3.610A pdb=" N GLU W 663 " --> pdb=" O THR W 659 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL W 664 " --> pdb=" O ALA W 660 " (cutoff:3.500A) Processing helix chain 'W' and resid 675 through 693 removed outlier: 3.867A pdb=" N TYR W 683 " --> pdb=" O GLY W 679 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N THR W 688 " --> pdb=" O SER W 684 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL W 689 " --> pdb=" O LEU W 685 " (cutoff:3.500A) Processing helix chain 'W' and resid 702 through 711 removed outlier: 3.630A pdb=" N ASN W 706 " --> pdb=" O GLU W 702 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LYS W 707 " --> pdb=" O GLU W 703 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N LYS W 708 " --> pdb=" O SER W 704 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N TYR W 709 " --> pdb=" O LYS W 705 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU W 711 " --> pdb=" O LYS W 707 " (cutoff:3.500A) Processing helix chain 'W' and resid 712 through 717 removed outlier: 3.670A pdb=" N TYR W 716 " --> pdb=" O GLU W 712 " (cutoff:3.500A) Processing helix chain 'W' and resid 719 through 730 removed outlier: 3.610A pdb=" N PHE W 723 " --> pdb=" O LYS W 719 " (cutoff:3.500A) Processing helix chain 'W' and resid 733 through 742 removed outlier: 3.678A pdb=" N ALA W 742 " --> pdb=" O GLY W 738 " (cutoff:3.500A) Processing helix chain 'W' and resid 746 through 752 Processing helix chain 'W' and resid 753 through 765 Processing helix chain 'W' and resid 768 through 778 Processing helix chain 'X' and resid 4 through 13 removed outlier: 3.696A pdb=" N VAL X 8 " --> pdb=" O PHE X 4 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA X 10 " --> pdb=" O THR X 6 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N HIS X 11 " --> pdb=" O GLU X 7 " (cutoff:3.500A) Processing helix chain 'X' and resid 16 through 47 removed outlier: 3.849A pdb=" N SER X 43 " --> pdb=" O CYS X 39 " (cutoff:3.500A) Processing helix chain 'X' and resid 52 through 82 removed outlier: 3.853A pdb=" N GLN X 57 " --> pdb=" O MET X 53 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG X 82 " --> pdb=" O GLU X 78 " (cutoff:3.500A) Processing helix chain 'X' and resid 88 through 128 removed outlier: 3.867A pdb=" N GLN X 98 " --> pdb=" O ASP X 94 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR X 127 " --> pdb=" O ASN X 123 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU X 128 " --> pdb=" O CYS X 124 " (cutoff:3.500A) Processing helix chain 'X' and resid 130 through 151 removed outlier: 3.556A pdb=" N ARG X 151 " --> pdb=" O LEU X 147 " (cutoff:3.500A) Processing helix chain 'X' and resid 155 through 184 removed outlier: 3.701A pdb=" N GLN X 182 " --> pdb=" O GLY X 178 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LYS X 183 " --> pdb=" O GLU X 179 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU X 184 " --> pdb=" O GLU X 180 " (cutoff:3.500A) Processing helix chain 'X' and resid 197 through 203 removed outlier: 3.652A pdb=" N TYR X 201 " --> pdb=" O SER X 197 " (cutoff:3.500A) Processing helix chain 'X' and resid 223 through 234 Processing helix chain 'X' and resid 236 through 252 removed outlier: 3.535A pdb=" N MET X 247 " --> pdb=" O SER X 243 " (cutoff:3.500A) Processing helix chain 'X' and resid 252 through 259 removed outlier: 3.612A pdb=" N LEU X 256 " --> pdb=" O ILE X 252 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA X 257 " --> pdb=" O LEU X 253 " (cutoff:3.500A) Processing helix chain 'X' and resid 288 through 307 removed outlier: 3.671A pdb=" N VAL X 302 " --> pdb=" O LEU X 298 " (cutoff:3.500A) Processing helix chain 'X' and resid 325 through 333 removed outlier: 3.614A pdb=" N MET X 329 " --> pdb=" O PRO X 325 " (cutoff:3.500A) Processing helix chain 'X' and resid 334 through 346 removed outlier: 3.720A pdb=" N GLU X 340 " --> pdb=" O GLU X 336 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N CYS X 341 " --> pdb=" O ASP X 337 " (cutoff:3.500A) Processing helix chain 'X' and resid 354 through 360 removed outlier: 4.509A pdb=" N GLN X 359 " --> pdb=" O SER X 356 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN X 360 " --> pdb=" O LYS X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 361 through 378 removed outlier: 3.885A pdb=" N LEU X 375 " --> pdb=" O PHE X 371 " (cutoff:3.500A) Processing helix chain 'X' and resid 386 through 393 removed outlier: 3.802A pdb=" N ALA X 392 " --> pdb=" O LEU X 388 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 404 removed outlier: 3.767A pdb=" N LYS X 402 " --> pdb=" O HIS X 398 " (cutoff:3.500A) Processing helix chain 'X' and resid 405 through 414 removed outlier: 3.626A pdb=" N ALA X 410 " --> pdb=" O ASP X 406 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ALA X 411 " --> pdb=" O VAL X 407 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU X 414 " --> pdb=" O ALA X 410 " (cutoff:3.500A) Processing helix chain 'X' and resid 440 through 447 removed outlier: 3.570A pdb=" N ASN X 443 " --> pdb=" O ASP X 440 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LEU X 445 " --> pdb=" O ASP X 442 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLU X 446 " --> pdb=" O ASN X 443 " (cutoff:3.500A) Processing helix chain 'X' and resid 468 through 472 removed outlier: 3.744A pdb=" N SER X 471 " --> pdb=" O ASP X 468 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE X 472 " --> pdb=" O GLN X 469 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 468 through 472' Processing helix chain 'X' and resid 481 through 498 removed outlier: 3.565A pdb=" N THR X 498 " --> pdb=" O LEU X 494 " (cutoff:3.500A) Processing helix chain 'X' and resid 501 through 527 removed outlier: 3.724A pdb=" N ASP X 521 " --> pdb=" O HIS X 517 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL X 523 " --> pdb=" O PHE X 519 " (cutoff:3.500A) Proline residue: X 524 - end of helix Processing helix chain 'X' and resid 534 through 556 removed outlier: 3.743A pdb=" N ALA X 538 " --> pdb=" O LEU X 534 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA X 539 " --> pdb=" O PRO X 535 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU X 553 " --> pdb=" O ALA X 549 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N THR X 554 " --> pdb=" O HIS X 550 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N GLY X 556 " --> pdb=" O LEU X 552 " (cutoff:3.500A) Processing helix chain 'X' and resid 557 through 560 Processing helix chain 'X' and resid 574 through 576 No H-bonds generated for 'chain 'X' and resid 574 through 576' Processing helix chain 'X' and resid 577 through 604 removed outlier: 3.504A pdb=" N ARG X 582 " --> pdb=" O VAL X 578 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N CYS X 588 " --> pdb=" O LEU X 584 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N PHE X 589 " --> pdb=" O GLY X 585 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN X 592 " --> pdb=" O CYS X 588 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU X 599 " --> pdb=" O ALA X 595 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLU X 602 " --> pdb=" O GLY X 598 " (cutoff:3.500A) Processing helix chain 'X' and resid 605 through 611 removed outlier: 3.995A pdb=" N ARG X 608 " --> pdb=" O SER X 605 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N ASN X 609 " --> pdb=" O SER X 606 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER X 611 " --> pdb=" O ARG X 608 " (cutoff:3.500A) Processing helix chain 'X' and resid 615 through 641 removed outlier: 3.500A pdb=" N ALA X 625 " --> pdb=" O ALA X 621 " (cutoff:3.500A) Processing helix chain 'X' and resid 645 through 670 removed outlier: 3.610A pdb=" N GLU X 663 " --> pdb=" O THR X 659 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N VAL X 664 " --> pdb=" O ALA X 660 " (cutoff:3.500A) Processing helix chain 'X' and resid 675 through 693 removed outlier: 3.867A pdb=" N TYR X 683 " --> pdb=" O GLY X 679 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR X 688 " --> pdb=" O SER X 684 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL X 689 " --> pdb=" O LEU X 685 " (cutoff:3.500A) Processing helix chain 'X' and resid 702 through 711 removed outlier: 3.628A pdb=" N ASN X 706 " --> pdb=" O GLU X 702 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LYS X 707 " --> pdb=" O GLU X 703 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LYS X 708 " --> pdb=" O SER X 704 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N TYR X 709 " --> pdb=" O LYS X 705 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU X 711 " --> pdb=" O LYS X 707 " (cutoff:3.500A) Processing helix chain 'X' and resid 712 through 717 removed outlier: 3.671A pdb=" N TYR X 716 " --> pdb=" O GLU X 712 " (cutoff:3.500A) Processing helix chain 'X' and resid 719 through 730 removed outlier: 3.611A pdb=" N PHE X 723 " --> pdb=" O LYS X 719 " (cutoff:3.500A) Processing helix chain 'X' and resid 733 through 742 removed outlier: 3.678A pdb=" N ALA X 742 " --> pdb=" O GLY X 738 " (cutoff:3.500A) Processing helix chain 'X' and resid 746 through 752 Processing helix chain 'X' and resid 753 through 765 Processing helix chain 'X' and resid 768 through 778 Processing sheet with id=AA1, first strand: chain 'B' and resid 38 through 43 removed outlier: 6.431A pdb=" N PHE B 62 " --> pdb=" O TRP B 137 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N ARG B 139 " --> pdb=" O PHE B 62 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N VAL B 64 " --> pdb=" O ARG B 139 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N VAL B 170 " --> pdb=" O CYS B 149 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS B 530 " --> pdb=" O GLN B 205 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N ILE B 225 " --> pdb=" O LEU B 208 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ALA B 247 " --> pdb=" O VAL B 514 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 38 through 43 removed outlier: 6.431A pdb=" N PHE B 62 " --> pdb=" O TRP B 137 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N ARG B 139 " --> pdb=" O PHE B 62 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N VAL B 64 " --> pdb=" O ARG B 139 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N THR B 158 " --> pdb=" O ILE B 162 " (cutoff:3.500A) removed outlier: 5.271A pdb=" N ILE B 162 " --> pdb=" O THR B 158 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 38 through 43 removed outlier: 6.431A pdb=" N PHE C 62 " --> pdb=" O TRP C 137 " (cutoff:3.500A) removed outlier: 7.488A pdb=" N ARG C 139 " --> pdb=" O PHE C 62 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N VAL C 64 " --> pdb=" O ARG C 139 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N VAL C 170 " --> pdb=" O CYS C 149 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LYS C 530 " --> pdb=" O GLN C 205 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N ILE C 225 " --> pdb=" O LEU C 208 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ALA C 247 " --> pdb=" O VAL C 514 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 38 through 43 removed outlier: 6.431A pdb=" N PHE C 62 " --> pdb=" O TRP C 137 " (cutoff:3.500A) removed outlier: 7.488A pdb=" N ARG C 139 " --> pdb=" O PHE C 62 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N VAL C 64 " --> pdb=" O ARG C 139 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N THR C 158 " --> pdb=" O ILE C 162 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N ILE C 162 " --> pdb=" O THR C 158 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'R' and resid 4 through 7 removed outlier: 5.317A pdb=" N VAL R 33 " --> pdb=" O THR R 392 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N THR R 392 " --> pdb=" O VAL R 33 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N LEU R 35 " --> pdb=" O CYS R 390 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N CYS R 390 " --> pdb=" O LEU R 35 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N VAL R 37 " --> pdb=" O LEU R 388 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N SER R 384 " --> pdb=" O SER R 41 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE R 365 " --> pdb=" O LEU R 391 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'R' and resid 51 through 55 Processing sheet with id=AA7, first strand: chain 'R' and resid 87 through 93 removed outlier: 7.073A pdb=" N GLY R 102 " --> pdb=" O ASP R 88 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL R 90 " --> pdb=" O LEU R 100 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N LEU R 100 " --> pdb=" O VAL R 90 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N LEU R 92 " --> pdb=" O PHE R 98 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N PHE R 98 " --> pdb=" O LEU R 92 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ASN R 107 " --> pdb=" O GLU R 103 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N HIS R 112 " --> pdb=" O THR R 118 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N THR R 118 " --> pdb=" O HIS R 112 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'R' and resid 136 through 143 removed outlier: 6.540A pdb=" N LEU R 156 " --> pdb=" O GLN R 137 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LEU R 139 " --> pdb=" O LEU R 154 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N LEU R 154 " --> pdb=" O LEU R 139 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N ILE R 141 " --> pdb=" O TYR R 152 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N TYR R 152 " --> pdb=" O ILE R 141 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N TYR R 151 " --> pdb=" O ASN R 166 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ASN R 166 " --> pdb=" O TYR R 151 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'R' and resid 206 through 211 removed outlier: 4.222A pdb=" N ALA R 229 " --> pdb=" O GLY R 224 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N CYS R 228 " --> pdb=" O ASP R 249 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ASP R 249 " --> pdb=" O CYS R 228 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N PHE R 230 " --> pdb=" O LEU R 247 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N LEU R 247 " --> pdb=" O PHE R 230 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N LYS R 232 " --> pdb=" O LYS R 245 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'R' and resid 256 through 261 removed outlier: 7.203A pdb=" N LEU R 269 " --> pdb=" O LYS R 257 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N PHE R 259 " --> pdb=" O PHE R 267 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N PHE R 267 " --> pdb=" O PHE R 259 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL R 274 " --> pdb=" O ASP R 270 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU R 275 " --> pdb=" O TRP R 289 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N VAL R 294 " --> pdb=" O ALA R 324 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N ALA R 324 " --> pdb=" O VAL R 294 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLU R 296 " --> pdb=" O LEU R 322 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N THR R 300 " --> pdb=" O LYS R 318 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LYS R 318 " --> pdb=" O THR R 300 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N LYS R 331 " --> pdb=" O GLU R 348 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N GLU R 348 " --> pdb=" O LYS R 331 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N LEU R 333 " --> pdb=" O SER R 346 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N SER R 346 " --> pdb=" O LEU R 333 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL R 335 " --> pdb=" O LEU R 344 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLU R 342 " --> pdb=" O SER R 337 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'S' and resid 4 through 7 removed outlier: 5.318A pdb=" N VAL S 33 " --> pdb=" O THR S 392 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N THR S 392 " --> pdb=" O VAL S 33 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N LEU S 35 " --> pdb=" O CYS S 390 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N CYS S 390 " --> pdb=" O LEU S 35 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N VAL S 37 " --> pdb=" O LEU S 388 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N SER S 384 " --> pdb=" O SER S 41 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ILE S 365 " --> pdb=" O LEU S 391 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 51 through 55 Processing sheet with id=AB4, first strand: chain 'S' and resid 87 through 93 removed outlier: 7.072A pdb=" N GLY S 102 " --> pdb=" O ASP S 88 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL S 90 " --> pdb=" O LEU S 100 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N LEU S 100 " --> pdb=" O VAL S 90 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N LEU S 92 " --> pdb=" O PHE S 98 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N PHE S 98 " --> pdb=" O LEU S 92 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ASN S 107 " --> pdb=" O GLU S 103 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N HIS S 112 " --> pdb=" O THR S 118 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N THR S 118 " --> pdb=" O HIS S 112 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'S' and resid 136 through 143 removed outlier: 6.540A pdb=" N LEU S 156 " --> pdb=" O GLN S 137 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LEU S 139 " --> pdb=" O LEU S 154 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N LEU S 154 " --> pdb=" O LEU S 139 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N ILE S 141 " --> pdb=" O TYR S 152 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N TYR S 152 " --> pdb=" O ILE S 141 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N TYR S 151 " --> pdb=" O ASN S 166 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ASN S 166 " --> pdb=" O TYR S 151 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'S' and resid 206 through 211 removed outlier: 4.222A pdb=" N ALA S 229 " --> pdb=" O GLY S 224 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N CYS S 228 " --> pdb=" O ASP S 249 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N ASP S 249 " --> pdb=" O CYS S 228 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N PHE S 230 " --> pdb=" O LEU S 247 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N LEU S 247 " --> pdb=" O PHE S 230 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N LYS S 232 " --> pdb=" O LYS S 245 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'S' and resid 256 through 261 removed outlier: 7.204A pdb=" N LEU S 269 " --> pdb=" O LYS S 257 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N PHE S 259 " --> pdb=" O PHE S 267 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N PHE S 267 " --> pdb=" O PHE S 259 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL S 274 " --> pdb=" O ASP S 270 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU S 275 " --> pdb=" O TRP S 289 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N VAL S 294 " --> pdb=" O ALA S 324 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N ALA S 324 " --> pdb=" O VAL S 294 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU S 296 " --> pdb=" O LEU S 322 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N THR S 300 " --> pdb=" O LYS S 318 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LYS S 318 " --> pdb=" O THR S 300 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N LYS S 331 " --> pdb=" O GLU S 348 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N GLU S 348 " --> pdb=" O LYS S 331 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU S 333 " --> pdb=" O SER S 346 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N SER S 346 " --> pdb=" O LEU S 333 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N VAL S 335 " --> pdb=" O LEU S 344 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLU S 342 " --> pdb=" O SER S 337 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'W' and resid 185 through 188 Processing sheet with id=AB9, first strand: chain 'W' and resid 422 through 425 removed outlier: 3.774A pdb=" N CYS W 477 " --> pdb=" O ILE W 425 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'X' and resid 185 through 188 Processing sheet with id=AC2, first strand: chain 'X' and resid 422 through 425 removed outlier: 3.773A pdb=" N CYS X 477 " --> pdb=" O ILE X 425 " (cutoff:3.500A) 3244 hydrogen bonds defined for protein. 9474 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 27.18 Time building geometry restraints manager: 14.90 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 18479 1.34 - 1.46: 11644 1.46 - 1.58: 27681 1.58 - 1.70: 0 1.70 - 1.82: 456 Bond restraints: 58260 Sorted by residual: bond pdb=" SD MET S 983 " pdb=" CE MET S 983 " ideal model delta sigma weight residual 1.791 1.763 0.028 2.50e-02 1.60e+03 1.28e+00 bond pdb=" CA PHE B 312 " pdb=" CB PHE B 312 " ideal model delta sigma weight residual 1.527 1.545 -0.018 1.61e-02 3.86e+03 1.23e+00 bond pdb=" SD MET R 983 " pdb=" CE MET R 983 " ideal model delta sigma weight residual 1.791 1.763 0.028 2.50e-02 1.60e+03 1.21e+00 bond pdb=" CA PHE C 312 " pdb=" CB PHE C 312 " ideal model delta sigma weight residual 1.527 1.545 -0.018 1.61e-02 3.86e+03 1.21e+00 bond pdb=" CA ILE C 240 " pdb=" CB ILE C 240 " ideal model delta sigma weight residual 1.537 1.524 0.013 1.29e-02 6.01e+03 1.03e+00 ... (remaining 58255 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.58: 77442 1.58 - 3.16: 1228 3.16 - 4.73: 151 4.73 - 6.31: 45 6.31 - 7.89: 6 Bond angle restraints: 78872 Sorted by residual: angle pdb=" C THR B 414 " pdb=" N ILE B 415 " pdb=" CA ILE B 415 " ideal model delta sigma weight residual 120.33 123.50 -3.17 8.00e-01 1.56e+00 1.57e+01 angle pdb=" C THR C 414 " pdb=" N ILE C 415 " pdb=" CA ILE C 415 " ideal model delta sigma weight residual 120.33 123.42 -3.09 8.00e-01 1.56e+00 1.49e+01 angle pdb=" N ILE R 252 " pdb=" CA ILE R 252 " pdb=" C ILE R 252 " ideal model delta sigma weight residual 111.45 108.30 3.15 9.30e-01 1.16e+00 1.15e+01 angle pdb=" N ILE S 252 " pdb=" CA ILE S 252 " pdb=" C ILE S 252 " ideal model delta sigma weight residual 111.45 108.33 3.12 9.30e-01 1.16e+00 1.13e+01 angle pdb=" C PHE S1418 " pdb=" N GLN S1419 " pdb=" CA GLN S1419 " ideal model delta sigma weight residual 120.26 124.54 -4.28 1.34e+00 5.57e-01 1.02e+01 ... (remaining 78867 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.08: 33921 16.08 - 32.16: 1425 32.16 - 48.24: 304 48.24 - 64.31: 36 64.31 - 80.39: 34 Dihedral angle restraints: 35720 sinusoidal: 14560 harmonic: 21160 Sorted by residual: dihedral pdb=" CA PRO R1942 " pdb=" C PRO R1942 " pdb=" N LYS R1943 " pdb=" CA LYS R1943 " ideal model delta harmonic sigma weight residual -180.00 -152.79 -27.21 0 5.00e+00 4.00e-02 2.96e+01 dihedral pdb=" CA PRO S1942 " pdb=" C PRO S1942 " pdb=" N LYS S1943 " pdb=" CA LYS S1943 " ideal model delta harmonic sigma weight residual -180.00 -152.88 -27.12 0 5.00e+00 4.00e-02 2.94e+01 dihedral pdb=" CA HIS S1579 " pdb=" C HIS S1579 " pdb=" N VAL S1580 " pdb=" CA VAL S1580 " ideal model delta harmonic sigma weight residual -180.00 -153.28 -26.72 0 5.00e+00 4.00e-02 2.86e+01 ... (remaining 35717 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 5994 0.033 - 0.065: 2434 0.065 - 0.098: 503 0.098 - 0.131: 230 0.131 - 0.163: 9 Chirality restraints: 9170 Sorted by residual: chirality pdb=" CA ILE S1581 " pdb=" N ILE S1581 " pdb=" C ILE S1581 " pdb=" CB ILE S1581 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.16 2.00e-01 2.50e+01 6.68e-01 chirality pdb=" CA ILE R1581 " pdb=" N ILE R1581 " pdb=" C ILE R1581 " pdb=" CB ILE R1581 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.27e-01 chirality pdb=" CA VAL X 433 " pdb=" N VAL X 433 " pdb=" C VAL X 433 " pdb=" CB VAL X 433 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.51e-01 ... (remaining 9167 not shown) Planarity restraints: 9956 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU R 338 " 0.031 5.00e-02 4.00e+02 4.77e-02 3.65e+00 pdb=" N PRO R 339 " -0.083 5.00e-02 4.00e+02 pdb=" CA PRO R 339 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO R 339 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU S 338 " 0.031 5.00e-02 4.00e+02 4.76e-02 3.62e+00 pdb=" N PRO S 339 " -0.082 5.00e-02 4.00e+02 pdb=" CA PRO S 339 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO S 339 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP R 287 " 0.010 2.00e-02 2.50e+03 1.20e-02 3.60e+00 pdb=" CG TRP R 287 " -0.029 2.00e-02 2.50e+03 pdb=" CD1 TRP R 287 " 0.018 2.00e-02 2.50e+03 pdb=" CD2 TRP R 287 " -0.003 2.00e-02 2.50e+03 pdb=" NE1 TRP R 287 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP R 287 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP R 287 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP R 287 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP R 287 " 0.011 2.00e-02 2.50e+03 pdb=" CH2 TRP R 287 " -0.004 2.00e-02 2.50e+03 ... (remaining 9953 not shown) Histogram of nonbonded interaction distances: 2.09 - 2.65: 380 2.65 - 3.22: 52188 3.22 - 3.78: 85835 3.78 - 4.34: 117548 4.34 - 4.90: 191228 Nonbonded interactions: 447179 Sorted by model distance: nonbonded pdb=" OG SER W 288 " pdb=" OE1 GLU W 291 " model vdw 2.093 3.040 nonbonded pdb=" OG SER X 288 " pdb=" OE1 GLU X 291 " model vdw 2.093 3.040 nonbonded pdb=" OH TYR S1527 " pdb=" O LEU S1591 " model vdw 2.146 3.040 nonbonded pdb=" OH TYR R1527 " pdb=" O LEU R1591 " model vdw 2.147 3.040 nonbonded pdb=" O PRO R2083 " pdb=" ND2 ASN S 491 " model vdw 2.171 3.120 ... (remaining 447174 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'B' selection = chain 'C' } ncs_group { reference = chain 'R' selection = chain 'S' } ncs_group { reference = chain 'W' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.700 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.070 Extract box with map and model: 1.650 Check model and map are aligned: 0.340 Set scattering table: 0.410 Process input model: 106.630 Find NCS groups from input model: 1.550 Set up NCS constraints: 0.280 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 115.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5784 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 58260 Z= 0.127 Angle : 0.539 7.888 78872 Z= 0.335 Chirality : 0.038 0.163 9170 Planarity : 0.003 0.048 9956 Dihedral : 10.055 80.393 21908 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 0.00 % Allowed : 0.08 % Favored : 99.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.34 (0.10), residues: 7144 helix: 1.06 (0.08), residues: 4104 sheet: -0.34 (0.22), residues: 546 loop : -0.98 (0.12), residues: 2494 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP S1369 HIS 0.009 0.001 HIS S 699 PHE 0.024 0.001 PHE S 987 TYR 0.015 0.001 TYR R 336 ARG 0.005 0.000 ARG W 740 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 865 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 865 time to evaluate : 4.928 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 340 PHE cc_start: 0.4983 (m-80) cc_final: 0.4510 (m-80) REVERT: C 166 VAL cc_start: 0.6809 (t) cc_final: 0.6549 (t) REVERT: C 470 ILE cc_start: 0.8621 (mt) cc_final: 0.8353 (mt) REVERT: C 491 LEU cc_start: 0.7616 (tp) cc_final: 0.7309 (tp) REVERT: R 801 LEU cc_start: 0.8670 (mt) cc_final: 0.8136 (mt) REVERT: R 962 ILE cc_start: 0.8383 (pt) cc_final: 0.8175 (tt) REVERT: R 1113 MET cc_start: 0.6986 (ttm) cc_final: 0.6708 (ttm) REVERT: S 801 LEU cc_start: 0.8759 (mt) cc_final: 0.7474 (mt) REVERT: S 1113 MET cc_start: 0.7282 (ttm) cc_final: 0.6820 (ttm) REVERT: S 1137 SER cc_start: 0.8415 (m) cc_final: 0.8203 (p) REVERT: S 1674 ILE cc_start: 0.8282 (mt) cc_final: 0.7856 (mm) REVERT: W 329 MET cc_start: 0.7155 (mmp) cc_final: 0.6533 (mtp) REVERT: W 340 GLU cc_start: 0.7807 (pp20) cc_final: 0.7203 (tm-30) REVERT: W 546 MET cc_start: 0.9148 (mmt) cc_final: 0.8870 (mmt) REVERT: X 329 MET cc_start: 0.7361 (mmp) cc_final: 0.6775 (mtp) REVERT: X 340 GLU cc_start: 0.7877 (pp20) cc_final: 0.7362 (pp20) REVERT: X 546 MET cc_start: 0.9078 (mmt) cc_final: 0.8802 (mmt) outliers start: 0 outliers final: 0 residues processed: 865 average time/residue: 0.5553 time to fit residues: 808.7128 Evaluate side-chains 466 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 466 time to evaluate : 4.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 601 optimal weight: 30.0000 chunk 539 optimal weight: 2.9990 chunk 299 optimal weight: 6.9990 chunk 184 optimal weight: 0.0570 chunk 364 optimal weight: 0.9990 chunk 288 optimal weight: 0.8980 chunk 558 optimal weight: 50.0000 chunk 215 optimal weight: 3.9990 chunk 339 optimal weight: 20.0000 chunk 415 optimal weight: 0.0060 chunk 646 optimal weight: 1.9990 overall best weight: 0.7918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 123 HIS ** B 193 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 300 GLN B 304 ASN ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 300 GLN C 304 ASN ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 188 GLN R 327 ASN ** R1019 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R1574 GLN R2019 GLN R2113 ASN R2186 HIS ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 188 GLN S 327 ASN ** S 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S1019 HIS ** S1491 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S1574 GLN S1742 GLN S1787 GLN S2019 GLN ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 641 GLN X 517 HIS X 557 HIS X 632 GLN X 641 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5976 moved from start: 0.2001 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 58260 Z= 0.186 Angle : 0.618 12.196 78872 Z= 0.310 Chirality : 0.042 0.248 9170 Planarity : 0.004 0.063 9956 Dihedral : 4.292 60.445 7596 Min Nonbonded Distance : 2.467 Molprobity Statistics. All-atom Clashscore : 8.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 1.02 % Allowed : 5.66 % Favored : 93.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.10), residues: 7144 helix: 1.21 (0.08), residues: 4228 sheet: -0.08 (0.23), residues: 536 loop : -1.00 (0.12), residues: 2380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP R 289 HIS 0.011 0.001 HIS W 557 PHE 0.034 0.002 PHE R 721 TYR 0.031 0.002 TYR S 805 ARG 0.008 0.001 ARG S1539 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 561 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 495 time to evaluate : 4.973 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: R 628 GLU cc_start: 0.5841 (tp30) cc_final: 0.5362 (tp30) REVERT: R 685 LEU cc_start: 0.7727 (tp) cc_final: 0.7422 (tp) REVERT: R 1366 ASP cc_start: 0.7055 (m-30) cc_final: 0.6711 (t70) REVERT: R 1736 LEU cc_start: 0.8015 (tt) cc_final: 0.7738 (tp) REVERT: R 2203 MET cc_start: 0.5754 (ptp) cc_final: 0.4351 (mmp) REVERT: S 628 GLU cc_start: 0.6490 (tp30) cc_final: 0.5977 (tp30) REVERT: S 685 LEU cc_start: 0.7954 (tp) cc_final: 0.7738 (tp) REVERT: S 1137 SER cc_start: 0.8518 (m) cc_final: 0.8266 (p) REVERT: S 1991 MET cc_start: 0.2456 (mtt) cc_final: 0.1740 (mtp) REVERT: S 2203 MET cc_start: 0.4878 (mmp) cc_final: 0.4467 (ptp) REVERT: W 340 GLU cc_start: 0.7790 (pp20) cc_final: 0.7405 (tm-30) REVERT: W 546 MET cc_start: 0.9114 (mmt) cc_final: 0.8841 (mmt) REVERT: X 53 MET cc_start: 0.4226 (ppp) cc_final: 0.3775 (ppp) REVERT: X 221 MET cc_start: 0.5870 (mpp) cc_final: 0.5549 (ptt) REVERT: X 340 GLU cc_start: 0.7998 (pp20) cc_final: 0.7438 (tm-30) REVERT: X 546 MET cc_start: 0.9055 (mmt) cc_final: 0.8752 (mmt) outliers start: 66 outliers final: 31 residues processed: 533 average time/residue: 0.5371 time to fit residues: 497.9199 Evaluate side-chains 416 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 385 time to evaluate : 4.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 240 ILE Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 155 LEU Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 912 LEU Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1634 LEU Chi-restraints excluded: chain R residue 1968 CYS Chi-restraints excluded: chain R residue 1991 MET Chi-restraints excluded: chain S residue 682 VAL Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 1019 HIS Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1264 GLU Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1634 LEU Chi-restraints excluded: chain S residue 1963 LEU Chi-restraints excluded: chain S residue 1968 CYS Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 661 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 359 optimal weight: 0.9980 chunk 200 optimal weight: 8.9990 chunk 538 optimal weight: 4.9990 chunk 440 optimal weight: 0.9990 chunk 178 optimal weight: 0.6980 chunk 647 optimal weight: 3.9990 chunk 699 optimal weight: 0.9990 chunk 576 optimal weight: 0.9990 chunk 642 optimal weight: 6.9990 chunk 220 optimal weight: 5.9990 chunk 519 optimal weight: 4.9990 overall best weight: 0.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 193 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 501 GLN B 508 HIS ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 HIS C 189 HIS C 193 HIS C 508 HIS ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 188 GLN R 487 GLN R 691 ASN R1169 GLN R1424 GLN R1664 ASN ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 188 GLN S 555 GLN S 560 ASN S 648 GLN S1285 HIS S1472 ASN S1664 ASN S1721 ASN S1787 GLN S1808 ASN S2113 ASN W 113 GLN ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 113 GLN X 557 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6045 moved from start: 0.2539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 58260 Z= 0.184 Angle : 0.584 15.996 78872 Z= 0.289 Chirality : 0.041 0.242 9170 Planarity : 0.004 0.135 9956 Dihedral : 4.254 57.877 7596 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.48 % Favored : 97.52 % Rotamer: Outliers : 1.20 % Allowed : 7.48 % Favored : 91.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.10), residues: 7144 helix: 1.28 (0.08), residues: 4250 sheet: -0.04 (0.22), residues: 556 loop : -0.92 (0.12), residues: 2338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP R 451 HIS 0.008 0.001 HIS S1019 PHE 0.033 0.002 PHE W 115 TYR 0.045 0.001 TYR R1635 ARG 0.012 0.000 ARG R 852 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 505 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 427 time to evaluate : 4.957 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 253 VAL cc_start: 0.8028 (OUTLIER) cc_final: 0.7735 (t) REVERT: R 628 GLU cc_start: 0.6016 (tp30) cc_final: 0.5536 (tp30) REVERT: R 685 LEU cc_start: 0.7696 (tp) cc_final: 0.7421 (tp) REVERT: R 1366 ASP cc_start: 0.6806 (m-30) cc_final: 0.6530 (t70) REVERT: R 1959 MET cc_start: 0.3342 (ptm) cc_final: 0.3071 (ptt) REVERT: R 2149 MET cc_start: 0.1681 (tmm) cc_final: 0.1480 (tmm) REVERT: R 2155 MET cc_start: 0.1353 (OUTLIER) cc_final: 0.0759 (mmp) REVERT: R 2203 MET cc_start: 0.5505 (ptp) cc_final: 0.4546 (mmp) REVERT: S 628 GLU cc_start: 0.6662 (tp30) cc_final: 0.6114 (tp30) REVERT: S 685 LEU cc_start: 0.8010 (tp) cc_final: 0.7761 (tp) REVERT: S 1137 SER cc_start: 0.8572 (m) cc_final: 0.8278 (p) REVERT: S 1366 ASP cc_start: 0.7265 (m-30) cc_final: 0.6765 (t70) REVERT: W 340 GLU cc_start: 0.7993 (pp20) cc_final: 0.7562 (tm-30) REVERT: W 546 MET cc_start: 0.9136 (mmt) cc_final: 0.8811 (mmt) REVERT: X 53 MET cc_start: 0.4538 (ppp) cc_final: 0.4168 (ppp) REVERT: X 221 MET cc_start: 0.5897 (mpp) cc_final: 0.5589 (ptt) REVERT: X 340 GLU cc_start: 0.8105 (pp20) cc_final: 0.7477 (tm-30) REVERT: X 546 MET cc_start: 0.9076 (mmt) cc_final: 0.8772 (mmt) outliers start: 78 outliers final: 38 residues processed: 478 average time/residue: 0.5172 time to fit residues: 431.1700 Evaluate side-chains 413 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 373 time to evaluate : 4.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 240 ILE Chi-restraints excluded: chain B residue 253 VAL Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain C residue 123 HIS Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1968 CYS Chi-restraints excluded: chain R residue 1991 MET Chi-restraints excluded: chain R residue 2155 MET Chi-restraints excluded: chain S residue 253 ILE Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 682 VAL Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1963 LEU Chi-restraints excluded: chain S residue 1968 CYS Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 229 LEU Chi-restraints excluded: chain W residue 303 LEU Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain W residue 665 ILE Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 661 ILE Chi-restraints excluded: chain X residue 665 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 639 optimal weight: 8.9990 chunk 486 optimal weight: 0.4980 chunk 336 optimal weight: 6.9990 chunk 71 optimal weight: 0.0270 chunk 309 optimal weight: 9.9990 chunk 434 optimal weight: 0.9990 chunk 650 optimal weight: 2.9990 chunk 688 optimal weight: 3.9990 chunk 339 optimal weight: 7.9990 chunk 616 optimal weight: 0.5980 chunk 185 optimal weight: 0.0670 overall best weight: 0.4378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 648 GLN R2010 GLN ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 327 ASN W 113 GLN ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 113 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6030 moved from start: 0.2834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.052 58260 Z= 0.145 Angle : 0.572 13.149 78872 Z= 0.278 Chirality : 0.040 0.366 9170 Planarity : 0.003 0.071 9956 Dihedral : 4.187 55.887 7596 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 1.22 % Allowed : 8.38 % Favored : 90.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.81 (0.10), residues: 7144 helix: 1.40 (0.08), residues: 4244 sheet: -0.07 (0.22), residues: 582 loop : -0.85 (0.13), residues: 2318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP S 289 HIS 0.019 0.001 HIS C 123 PHE 0.020 0.001 PHE R2014 TYR 0.020 0.001 TYR S 805 ARG 0.007 0.000 ARG X 740 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 479 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 400 time to evaluate : 4.951 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 253 VAL cc_start: 0.7918 (OUTLIER) cc_final: 0.7604 (t) REVERT: B 470 ILE cc_start: 0.8703 (mt) cc_final: 0.8335 (mm) REVERT: B 495 CYS cc_start: 0.6561 (p) cc_final: 0.6344 (p) REVERT: R 751 GLN cc_start: 0.5994 (OUTLIER) cc_final: 0.4991 (tp40) REVERT: R 1160 MET cc_start: 0.7991 (tpp) cc_final: 0.7439 (ttp) REVERT: R 1274 PHE cc_start: 0.8976 (OUTLIER) cc_final: 0.7984 (m-10) REVERT: R 1285 HIS cc_start: 0.4238 (m90) cc_final: 0.3816 (m170) REVERT: R 1366 ASP cc_start: 0.6775 (m-30) cc_final: 0.6425 (t0) REVERT: R 1959 MET cc_start: 0.4422 (ptm) cc_final: 0.4208 (ptt) REVERT: R 2149 MET cc_start: 0.1350 (tmm) cc_final: 0.1122 (tmm) REVERT: R 2155 MET cc_start: 0.0717 (OUTLIER) cc_final: -0.0183 (mmp) REVERT: R 2203 MET cc_start: 0.5503 (ptp) cc_final: 0.4614 (mmp) REVERT: S 628 GLU cc_start: 0.6595 (tp30) cc_final: 0.6353 (tp30) REVERT: S 1137 SER cc_start: 0.8489 (m) cc_final: 0.8233 (p) REVERT: S 1366 ASP cc_start: 0.6939 (m-30) cc_final: 0.6545 (t70) REVERT: W 340 GLU cc_start: 0.7970 (pp20) cc_final: 0.7597 (tm-30) REVERT: W 546 MET cc_start: 0.9131 (mmt) cc_final: 0.8840 (mmt) REVERT: W 690 MET cc_start: 0.8656 (tpp) cc_final: 0.8234 (tpp) REVERT: X 53 MET cc_start: 0.4953 (ppp) cc_final: 0.4616 (ppp) REVERT: X 329 MET cc_start: 0.6923 (mmp) cc_final: 0.6674 (mtp) REVERT: X 340 GLU cc_start: 0.8080 (pp20) cc_final: 0.7536 (tm-30) REVERT: X 546 MET cc_start: 0.9069 (mmt) cc_final: 0.8829 (mmt) outliers start: 79 outliers final: 40 residues processed: 459 average time/residue: 0.5093 time to fit residues: 413.6520 Evaluate side-chains 407 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 363 time to evaluate : 5.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 240 ILE Chi-restraints excluded: chain B residue 253 VAL Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 621 ILE Chi-restraints excluded: chain R residue 751 GLN Chi-restraints excluded: chain R residue 852 ARG Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1274 PHE Chi-restraints excluded: chain R residue 1369 TRP Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1991 MET Chi-restraints excluded: chain R residue 2155 MET Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 315 THR Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 682 VAL Chi-restraints excluded: chain S residue 881 LEU Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1264 GLU Chi-restraints excluded: chain S residue 1369 TRP Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1518 ILE Chi-restraints excluded: chain S residue 1963 LEU Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 303 LEU Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 661 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 573 optimal weight: 0.9990 chunk 390 optimal weight: 5.9990 chunk 9 optimal weight: 20.0000 chunk 512 optimal weight: 0.9980 chunk 283 optimal weight: 10.0000 chunk 587 optimal weight: 0.5980 chunk 475 optimal weight: 0.8980 chunk 0 optimal weight: 20.0000 chunk 351 optimal weight: 20.0000 chunk 617 optimal weight: 1.9990 chunk 173 optimal weight: 0.8980 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 193 HIS ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 327 ASN ** R 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 560 ASN S 691 ASN S1284 GLN ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 113 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6087 moved from start: 0.3155 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 58260 Z= 0.171 Angle : 0.565 13.021 78872 Z= 0.278 Chirality : 0.040 0.371 9170 Planarity : 0.003 0.052 9956 Dihedral : 4.134 52.964 7596 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 1.22 % Allowed : 9.01 % Favored : 89.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.10), residues: 7144 helix: 1.49 (0.08), residues: 4240 sheet: 0.04 (0.22), residues: 586 loop : -0.82 (0.13), residues: 2318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP C 137 HIS 0.006 0.001 HIS S1019 PHE 0.031 0.001 PHE W 115 TYR 0.017 0.001 TYR S 805 ARG 0.008 0.000 ARG W 740 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 468 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 389 time to evaluate : 4.983 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 470 ILE cc_start: 0.8780 (mt) cc_final: 0.8366 (mt) REVERT: B 495 CYS cc_start: 0.6664 (p) cc_final: 0.6289 (p) REVERT: R 628 GLU cc_start: 0.6322 (mm-30) cc_final: 0.6102 (mm-30) REVERT: R 751 GLN cc_start: 0.6204 (OUTLIER) cc_final: 0.5046 (tp40) REVERT: R 1160 MET cc_start: 0.8018 (tpp) cc_final: 0.7767 (ttp) REVERT: R 1285 HIS cc_start: 0.3900 (m90) cc_final: 0.3394 (m170) REVERT: R 1366 ASP cc_start: 0.6919 (m-30) cc_final: 0.6586 (t70) REVERT: R 1959 MET cc_start: 0.4443 (OUTLIER) cc_final: 0.4195 (ptt) REVERT: R 2149 MET cc_start: 0.1473 (tmm) cc_final: 0.1221 (tmm) REVERT: R 2203 MET cc_start: 0.5516 (ptp) cc_final: 0.4648 (mmp) REVERT: S 628 GLU cc_start: 0.6473 (tp30) cc_final: 0.6190 (tp30) REVERT: S 1137 SER cc_start: 0.8571 (m) cc_final: 0.8274 (p) REVERT: S 1366 ASP cc_start: 0.7036 (m-30) cc_final: 0.6607 (t70) REVERT: W 340 GLU cc_start: 0.8100 (pp20) cc_final: 0.7764 (tm-30) REVERT: W 546 MET cc_start: 0.9153 (mmt) cc_final: 0.8930 (mmt) REVERT: W 690 MET cc_start: 0.8603 (tpp) cc_final: 0.8215 (tpp) REVERT: X 340 GLU cc_start: 0.7987 (pp20) cc_final: 0.7538 (tm-30) REVERT: X 546 MET cc_start: 0.9081 (mmt) cc_final: 0.8830 (mmt) REVERT: X 690 MET cc_start: 0.8616 (tpp) cc_final: 0.8235 (tpp) outliers start: 79 outliers final: 48 residues processed: 446 average time/residue: 0.5103 time to fit residues: 401.0112 Evaluate side-chains 407 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 357 time to evaluate : 4.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain B residue 240 ILE Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 411 LEU Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 455 VAL Chi-restraints excluded: chain R residue 577 SER Chi-restraints excluded: chain R residue 621 ILE Chi-restraints excluded: chain R residue 751 GLN Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 987 PHE Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1369 TRP Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1736 LEU Chi-restraints excluded: chain R residue 1959 MET Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 315 THR Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 682 VAL Chi-restraints excluded: chain S residue 712 GLU Chi-restraints excluded: chain S residue 815 VAL Chi-restraints excluded: chain S residue 881 LEU Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 987 PHE Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1369 TRP Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1963 LEU Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 229 LEU Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain W residue 665 ILE Chi-restraints excluded: chain W residue 748 LEU Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 661 ILE Chi-restraints excluded: chain X residue 665 ILE Chi-restraints excluded: chain X residue 748 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 231 optimal weight: 2.9990 chunk 619 optimal weight: 2.9990 chunk 136 optimal weight: 4.9990 chunk 404 optimal weight: 0.1980 chunk 169 optimal weight: 3.9990 chunk 688 optimal weight: 1.9990 chunk 571 optimal weight: 0.9990 chunk 318 optimal weight: 0.9980 chunk 57 optimal weight: 4.9990 chunk 227 optimal weight: 0.6980 chunk 361 optimal weight: 5.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 HIS ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1284 GLN ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 574 ASN S 751 GLN S1169 GLN ** W 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 470 HIS ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6129 moved from start: 0.3492 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 58260 Z= 0.174 Angle : 0.572 14.680 78872 Z= 0.282 Chirality : 0.040 0.400 9170 Planarity : 0.003 0.052 9956 Dihedral : 4.129 50.171 7596 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.73 % Favored : 97.27 % Rotamer: Outliers : 1.25 % Allowed : 9.41 % Favored : 89.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.99 (0.10), residues: 7144 helix: 1.54 (0.08), residues: 4238 sheet: 0.10 (0.22), residues: 586 loop : -0.80 (0.13), residues: 2320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP C 137 HIS 0.007 0.001 HIS B 469 PHE 0.021 0.001 PHE W 49 TYR 0.019 0.001 TYR X 175 ARG 0.008 0.000 ARG R1539 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 467 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 386 time to evaluate : 4.985 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 470 ILE cc_start: 0.8683 (mt) cc_final: 0.8387 (mm) REVERT: B 495 CYS cc_start: 0.6788 (p) cc_final: 0.6449 (p) REVERT: R 153 MET cc_start: 0.6744 (tpt) cc_final: 0.6233 (tpt) REVERT: R 628 GLU cc_start: 0.6163 (mm-30) cc_final: 0.5831 (mm-30) REVERT: R 685 LEU cc_start: 0.7769 (OUTLIER) cc_final: 0.7444 (tp) REVERT: R 751 GLN cc_start: 0.6424 (OUTLIER) cc_final: 0.5288 (tp40) REVERT: R 1160 MET cc_start: 0.8114 (tpp) cc_final: 0.7479 (ttp) REVERT: R 1274 PHE cc_start: 0.8877 (OUTLIER) cc_final: 0.7728 (m-10) REVERT: R 1959 MET cc_start: 0.4473 (OUTLIER) cc_final: 0.4186 (ptt) REVERT: R 2149 MET cc_start: 0.1607 (tmm) cc_final: 0.1361 (tmm) REVERT: R 2203 MET cc_start: 0.5226 (ptp) cc_final: 0.4337 (mmp) REVERT: S 628 GLU cc_start: 0.6577 (tp30) cc_final: 0.6269 (tp30) REVERT: S 1137 SER cc_start: 0.8718 (m) cc_final: 0.8344 (p) REVERT: S 1366 ASP cc_start: 0.7219 (m-30) cc_final: 0.6803 (t70) REVERT: W 340 GLU cc_start: 0.8223 (pp20) cc_final: 0.7800 (tm-30) REVERT: W 546 MET cc_start: 0.9151 (mmt) cc_final: 0.8906 (mmt) REVERT: W 690 MET cc_start: 0.8912 (tpp) cc_final: 0.8495 (tpp) REVERT: X 340 GLU cc_start: 0.8083 (pp20) cc_final: 0.7589 (tm-30) REVERT: X 690 MET cc_start: 0.8478 (tpp) cc_final: 0.8085 (tpp) outliers start: 81 outliers final: 58 residues processed: 446 average time/residue: 0.5166 time to fit residues: 406.6832 Evaluate side-chains 421 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 359 time to evaluate : 4.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 156 ILE Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 253 VAL Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 411 LEU Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 455 VAL Chi-restraints excluded: chain R residue 577 SER Chi-restraints excluded: chain R residue 621 ILE Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 751 GLN Chi-restraints excluded: chain R residue 833 LEU Chi-restraints excluded: chain R residue 881 LEU Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 987 PHE Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1274 PHE Chi-restraints excluded: chain R residue 1369 TRP Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1959 MET Chi-restraints excluded: chain R residue 2155 MET Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 315 THR Chi-restraints excluded: chain S residue 455 VAL Chi-restraints excluded: chain S residue 470 PHE Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 682 VAL Chi-restraints excluded: chain S residue 712 GLU Chi-restraints excluded: chain S residue 795 LEU Chi-restraints excluded: chain S residue 815 VAL Chi-restraints excluded: chain S residue 881 LEU Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 987 PHE Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1238 TYR Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1264 GLU Chi-restraints excluded: chain S residue 1369 TRP Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1963 LEU Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 229 LEU Chi-restraints excluded: chain W residue 537 LEU Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain W residue 665 ILE Chi-restraints excluded: chain W residue 748 LEU Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 537 LEU Chi-restraints excluded: chain X residue 661 ILE Chi-restraints excluded: chain X residue 665 ILE Chi-restraints excluded: chain X residue 748 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 664 optimal weight: 0.9990 chunk 77 optimal weight: 2.9990 chunk 392 optimal weight: 0.9990 chunk 503 optimal weight: 10.0000 chunk 389 optimal weight: 0.7980 chunk 579 optimal weight: 0.9990 chunk 384 optimal weight: 5.9990 chunk 686 optimal weight: 0.9990 chunk 429 optimal weight: 0.5980 chunk 418 optimal weight: 0.9990 chunk 316 optimal weight: 10.0000 overall best weight: 0.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 HIS ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1424 GLN ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S1053 HIS ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6141 moved from start: 0.3702 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 58260 Z= 0.166 Angle : 0.583 15.984 78872 Z= 0.284 Chirality : 0.040 0.441 9170 Planarity : 0.003 0.054 9956 Dihedral : 4.090 47.630 7596 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 8.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 1.08 % Allowed : 9.92 % Favored : 89.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.10), residues: 7144 helix: 1.61 (0.08), residues: 4230 sheet: 0.14 (0.22), residues: 586 loop : -0.75 (0.13), residues: 2328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP B 353 HIS 0.018 0.001 HIS S1023 PHE 0.026 0.001 PHE W 115 TYR 0.043 0.001 TYR S1635 ARG 0.006 0.000 ARG R1539 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 442 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 372 time to evaluate : 5.101 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 495 CYS cc_start: 0.6841 (p) cc_final: 0.6435 (p) REVERT: R 153 MET cc_start: 0.6880 (tpt) cc_final: 0.6285 (tpt) REVERT: R 628 GLU cc_start: 0.6325 (mm-30) cc_final: 0.6024 (mm-30) REVERT: R 751 GLN cc_start: 0.6635 (OUTLIER) cc_final: 0.5375 (tp40) REVERT: R 1160 MET cc_start: 0.8154 (tpp) cc_final: 0.7449 (ttp) REVERT: R 1274 PHE cc_start: 0.8874 (OUTLIER) cc_final: 0.7768 (m-10) REVERT: R 1285 HIS cc_start: 0.4343 (m90) cc_final: 0.4006 (m170) REVERT: R 1959 MET cc_start: 0.4458 (OUTLIER) cc_final: 0.3938 (ptt) REVERT: R 2203 MET cc_start: 0.5241 (ptp) cc_final: 0.4377 (mmp) REVERT: S 628 GLU cc_start: 0.6640 (tp30) cc_final: 0.6293 (tp30) REVERT: S 1137 SER cc_start: 0.8706 (m) cc_final: 0.8347 (p) REVERT: S 2203 MET cc_start: 0.3327 (mmp) cc_final: 0.2555 (ptt) REVERT: W 340 GLU cc_start: 0.8250 (pp20) cc_final: 0.7833 (tm-30) REVERT: W 690 MET cc_start: 0.8958 (tpp) cc_final: 0.8573 (tpp) REVERT: X 340 GLU cc_start: 0.8095 (pp20) cc_final: 0.7622 (tm-30) REVERT: X 690 MET cc_start: 0.8932 (tpp) cc_final: 0.8509 (tpp) outliers start: 70 outliers final: 54 residues processed: 422 average time/residue: 0.5130 time to fit residues: 381.3115 Evaluate side-chains 409 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 352 time to evaluate : 4.893 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 189 HIS Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 51 LEU Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 411 LEU Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 289 TRP Chi-restraints excluded: chain R residue 455 VAL Chi-restraints excluded: chain R residue 577 SER Chi-restraints excluded: chain R residue 621 ILE Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 751 GLN Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 987 PHE Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1274 PHE Chi-restraints excluded: chain R residue 1369 TRP Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1736 LEU Chi-restraints excluded: chain R residue 1959 MET Chi-restraints excluded: chain R residue 2155 MET Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 315 THR Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 682 VAL Chi-restraints excluded: chain S residue 712 GLU Chi-restraints excluded: chain S residue 815 VAL Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 987 PHE Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1264 GLU Chi-restraints excluded: chain S residue 1369 TRP Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1634 LEU Chi-restraints excluded: chain S residue 1963 LEU Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 229 LEU Chi-restraints excluded: chain W residue 301 GLU Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain W residue 665 ILE Chi-restraints excluded: chain W residue 748 LEU Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 661 ILE Chi-restraints excluded: chain X residue 665 ILE Chi-restraints excluded: chain X residue 748 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 424 optimal weight: 1.9990 chunk 274 optimal weight: 1.9990 chunk 409 optimal weight: 4.9990 chunk 206 optimal weight: 8.9990 chunk 134 optimal weight: 20.0000 chunk 132 optimal weight: 7.9990 chunk 436 optimal weight: 4.9990 chunk 467 optimal weight: 0.4980 chunk 339 optimal weight: 3.9990 chunk 63 optimal weight: 0.7980 chunk 539 optimal weight: 5.9990 overall best weight: 1.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 458 GLN ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 589 HIS ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 574 ASN ** R 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1133 HIS R1167 GLN R1602 GLN ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S1285 HIS S1602 GLN ** W 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 470 HIS X 557 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6263 moved from start: 0.4177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 58260 Z= 0.267 Angle : 0.653 16.767 78872 Z= 0.322 Chirality : 0.042 0.468 9170 Planarity : 0.004 0.054 9956 Dihedral : 4.252 42.880 7596 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.21 % Favored : 96.79 % Rotamer: Outliers : 1.23 % Allowed : 10.22 % Favored : 88.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.10), residues: 7144 helix: 1.38 (0.08), residues: 4242 sheet: 0.11 (0.22), residues: 570 loop : -0.81 (0.13), residues: 2332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP R 480 HIS 0.046 0.001 HIS B 189 PHE 0.030 0.002 PHE W 697 TYR 0.021 0.002 TYR X 175 ARG 0.006 0.001 ARG W 740 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 459 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 379 time to evaluate : 4.984 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 198 VAL cc_start: 0.5217 (OUTLIER) cc_final: 0.4989 (m) REVERT: B 340 PHE cc_start: 0.3901 (m-80) cc_final: 0.3427 (m-10) REVERT: B 471 LEU cc_start: 0.7574 (pp) cc_final: 0.7362 (mt) REVERT: R 153 MET cc_start: 0.6882 (tpt) cc_final: 0.6096 (tpt) REVERT: R 628 GLU cc_start: 0.6641 (mm-30) cc_final: 0.6244 (mm-30) REVERT: R 750 LEU cc_start: 0.3801 (pp) cc_final: 0.3420 (pt) REVERT: R 751 GLN cc_start: 0.6813 (OUTLIER) cc_final: 0.5127 (tp40) REVERT: R 1959 MET cc_start: 0.2915 (ptm) cc_final: 0.2596 (ptt) REVERT: R 2203 MET cc_start: 0.5273 (ptp) cc_final: 0.4388 (mmp) REVERT: S 153 MET cc_start: 0.6823 (OUTLIER) cc_final: 0.6569 (tpt) REVERT: S 628 GLU cc_start: 0.6884 (tp30) cc_final: 0.6541 (tp30) REVERT: S 2203 MET cc_start: 0.3168 (mmp) cc_final: 0.2889 (ptt) REVERT: W 340 GLU cc_start: 0.8379 (pp20) cc_final: 0.8016 (tm-30) REVERT: W 521 ASP cc_start: 0.7651 (m-30) cc_final: 0.7418 (m-30) REVERT: W 690 MET cc_start: 0.8927 (tpp) cc_final: 0.8557 (tpp) REVERT: W 748 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8860 (tt) REVERT: X 340 GLU cc_start: 0.8243 (pp20) cc_final: 0.7805 (tm-30) REVERT: X 690 MET cc_start: 0.8921 (tpp) cc_final: 0.8538 (tpp) REVERT: X 748 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8903 (tt) outliers start: 80 outliers final: 64 residues processed: 440 average time/residue: 0.5170 time to fit residues: 402.8989 Evaluate side-chains 424 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 355 time to evaluate : 4.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain B residue 123 HIS Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 189 HIS Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 253 VAL Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 411 LEU Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 267 PHE Chi-restraints excluded: chain R residue 455 VAL Chi-restraints excluded: chain R residue 577 SER Chi-restraints excluded: chain R residue 621 ILE Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 751 GLN Chi-restraints excluded: chain R residue 833 LEU Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 987 PHE Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1369 TRP Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1736 LEU Chi-restraints excluded: chain R residue 2155 MET Chi-restraints excluded: chain S residue 153 MET Chi-restraints excluded: chain S residue 155 LEU Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 267 PHE Chi-restraints excluded: chain S residue 315 THR Chi-restraints excluded: chain S residue 455 VAL Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 712 GLU Chi-restraints excluded: chain S residue 815 VAL Chi-restraints excluded: chain S residue 881 LEU Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 987 PHE Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1264 GLU Chi-restraints excluded: chain S residue 1369 TRP Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1634 LEU Chi-restraints excluded: chain S residue 1963 LEU Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 229 LEU Chi-restraints excluded: chain W residue 301 GLU Chi-restraints excluded: chain W residue 537 LEU Chi-restraints excluded: chain W residue 638 ILE Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain W residue 665 ILE Chi-restraints excluded: chain W residue 748 LEU Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 301 GLU Chi-restraints excluded: chain X residue 537 LEU Chi-restraints excluded: chain X residue 629 VAL Chi-restraints excluded: chain X residue 638 ILE Chi-restraints excluded: chain X residue 661 ILE Chi-restraints excluded: chain X residue 665 ILE Chi-restraints excluded: chain X residue 748 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 624 optimal weight: 0.5980 chunk 657 optimal weight: 0.1980 chunk 599 optimal weight: 0.9990 chunk 639 optimal weight: 0.4980 chunk 384 optimal weight: 1.9990 chunk 278 optimal weight: 5.9990 chunk 502 optimal weight: 6.9990 chunk 196 optimal weight: 0.5980 chunk 577 optimal weight: 4.9990 chunk 604 optimal weight: 2.9990 chunk 637 optimal weight: 20.0000 overall best weight: 0.5782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S1167 GLN S2186 HIS ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 557 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6189 moved from start: 0.4260 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.058 58260 Z= 0.152 Angle : 0.613 15.812 78872 Z= 0.295 Chirality : 0.041 0.448 9170 Planarity : 0.003 0.055 9956 Dihedral : 4.146 42.449 7596 Min Nonbonded Distance : 2.388 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 1.10 % Allowed : 10.60 % Favored : 88.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.04 (0.10), residues: 7144 helix: 1.57 (0.08), residues: 4228 sheet: 0.08 (0.22), residues: 574 loop : -0.74 (0.13), residues: 2342 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP C 137 HIS 0.014 0.001 HIS B 189 PHE 0.028 0.001 PHE W 115 TYR 0.022 0.001 TYR B 34 ARG 0.006 0.000 ARG R1539 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 436 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 365 time to evaluate : 5.047 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 198 VAL cc_start: 0.5114 (OUTLIER) cc_final: 0.4897 (m) REVERT: B 340 PHE cc_start: 0.3858 (m-80) cc_final: 0.3394 (m-10) REVERT: B 495 CYS cc_start: 0.6901 (p) cc_final: 0.6518 (p) REVERT: R 750 LEU cc_start: 0.4307 (pp) cc_final: 0.3824 (pt) REVERT: R 751 GLN cc_start: 0.6792 (OUTLIER) cc_final: 0.5358 (tp40) REVERT: R 1160 MET cc_start: 0.8405 (tpp) cc_final: 0.7540 (ttp) REVERT: R 1274 PHE cc_start: 0.8757 (OUTLIER) cc_final: 0.7697 (m-10) REVERT: R 1712 LEU cc_start: 0.8155 (mt) cc_final: 0.7947 (mm) REVERT: R 1959 MET cc_start: 0.3145 (ptm) cc_final: 0.2892 (ptt) REVERT: S 153 MET cc_start: 0.6756 (OUTLIER) cc_final: 0.6458 (tpt) REVERT: S 583 MET cc_start: 0.6681 (ppp) cc_final: 0.6227 (ppp) REVERT: S 628 GLU cc_start: 0.6368 (tp30) cc_final: 0.6120 (tp30) REVERT: S 1137 SER cc_start: 0.8736 (m) cc_final: 0.7854 (p) REVERT: S 2203 MET cc_start: 0.4455 (mmp) cc_final: 0.3482 (ptt) REVERT: W 340 GLU cc_start: 0.8288 (pp20) cc_final: 0.7867 (tm-30) REVERT: W 348 VAL cc_start: 0.8985 (OUTLIER) cc_final: 0.8763 (p) REVERT: W 690 MET cc_start: 0.8886 (tpp) cc_final: 0.8370 (tpp) REVERT: X 340 GLU cc_start: 0.8144 (pp20) cc_final: 0.7680 (tm-30) REVERT: X 690 MET cc_start: 0.8900 (tpp) cc_final: 0.8515 (tpp) outliers start: 71 outliers final: 52 residues processed: 417 average time/residue: 0.5212 time to fit residues: 385.7334 Evaluate side-chains 409 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 352 time to evaluate : 4.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 253 VAL Chi-restraints excluded: chain B residue 265 LEU Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 40 VAL Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 411 LEU Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 455 VAL Chi-restraints excluded: chain R residue 621 ILE Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 751 GLN Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 987 PHE Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1274 PHE Chi-restraints excluded: chain R residue 1369 TRP Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 2155 MET Chi-restraints excluded: chain S residue 153 MET Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 267 PHE Chi-restraints excluded: chain S residue 315 THR Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 750 LEU Chi-restraints excluded: chain S residue 795 LEU Chi-restraints excluded: chain S residue 815 VAL Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 987 PHE Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1264 GLU Chi-restraints excluded: chain S residue 1369 TRP Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1634 LEU Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 106 LEU Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 229 LEU Chi-restraints excluded: chain W residue 301 GLU Chi-restraints excluded: chain W residue 303 LEU Chi-restraints excluded: chain W residue 348 VAL Chi-restraints excluded: chain W residue 537 LEU Chi-restraints excluded: chain W residue 629 VAL Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain W residue 665 ILE Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 537 LEU Chi-restraints excluded: chain X residue 661 ILE Chi-restraints excluded: chain X residue 665 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 419 optimal weight: 0.9980 chunk 676 optimal weight: 0.7980 chunk 412 optimal weight: 0.0770 chunk 320 optimal weight: 1.9990 chunk 470 optimal weight: 0.6980 chunk 709 optimal weight: 0.4980 chunk 652 optimal weight: 1.9990 chunk 564 optimal weight: 2.9990 chunk 58 optimal weight: 4.9990 chunk 436 optimal weight: 4.9990 chunk 346 optimal weight: 7.9990 overall best weight: 0.6138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 189 HIS ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 113 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6192 moved from start: 0.4397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 58260 Z= 0.154 Angle : 0.618 20.353 78872 Z= 0.295 Chirality : 0.041 0.442 9170 Planarity : 0.003 0.058 9956 Dihedral : 4.096 40.433 7596 Min Nonbonded Distance : 2.416 Molprobity Statistics. All-atom Clashscore : 8.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.90 % Favored : 97.10 % Rotamer: Outliers : 0.96 % Allowed : 10.93 % Favored : 88.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.09 (0.10), residues: 7144 helix: 1.63 (0.08), residues: 4228 sheet: 0.04 (0.22), residues: 584 loop : -0.73 (0.13), residues: 2332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP R 480 HIS 0.009 0.001 HIS S1023 PHE 0.022 0.001 PHE B 302 TYR 0.026 0.001 TYR R1635 ARG 0.006 0.000 ARG S 866 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14288 Ramachandran restraints generated. 7144 Oldfield, 0 Emsley, 7144 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 421 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 359 time to evaluate : 4.983 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 198 VAL cc_start: 0.5095 (OUTLIER) cc_final: 0.4867 (m) REVERT: B 340 PHE cc_start: 0.2729 (m-80) cc_final: 0.2479 (m-10) REVERT: B 495 CYS cc_start: 0.6888 (p) cc_final: 0.6455 (p) REVERT: R 153 MET cc_start: 0.6279 (tpt) cc_final: 0.5827 (tpp) REVERT: R 628 GLU cc_start: 0.6368 (mm-30) cc_final: 0.6008 (mm-30) REVERT: R 751 GLN cc_start: 0.6462 (OUTLIER) cc_final: 0.4728 (tp40) REVERT: R 1160 MET cc_start: 0.8245 (tpp) cc_final: 0.7787 (ttp) REVERT: R 1208 MET cc_start: 0.5887 (tpt) cc_final: 0.5677 (tpt) REVERT: R 1538 GLU cc_start: 0.6123 (OUTLIER) cc_final: 0.5886 (tm-30) REVERT: R 1712 LEU cc_start: 0.8163 (mt) cc_final: 0.7963 (mm) REVERT: R 1959 MET cc_start: 0.3278 (ptm) cc_final: 0.3015 (ptt) REVERT: R 2203 MET cc_start: 0.3451 (mmp) cc_final: 0.1949 (ptt) REVERT: S 153 MET cc_start: 0.6191 (OUTLIER) cc_final: 0.5723 (tpt) REVERT: S 583 MET cc_start: 0.6289 (ppp) cc_final: 0.5795 (ppp) REVERT: S 628 GLU cc_start: 0.6319 (tp30) cc_final: 0.6077 (tp30) REVERT: S 2203 MET cc_start: 0.4528 (mmp) cc_final: 0.3445 (ptt) REVERT: W 340 GLU cc_start: 0.8298 (pp20) cc_final: 0.7886 (tm-30) REVERT: W 348 VAL cc_start: 0.8964 (OUTLIER) cc_final: 0.8734 (p) REVERT: W 690 MET cc_start: 0.8898 (tpp) cc_final: 0.8541 (tpp) REVERT: X 221 MET cc_start: 0.6196 (mpp) cc_final: 0.5844 (ptt) REVERT: X 340 GLU cc_start: 0.8153 (pp20) cc_final: 0.7688 (tm-30) REVERT: X 690 MET cc_start: 0.8911 (tpp) cc_final: 0.8357 (tpp) outliers start: 62 outliers final: 51 residues processed: 405 average time/residue: 0.5168 time to fit residues: 370.4519 Evaluate side-chains 404 residues out of total 6480 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 348 time to evaluate : 4.966 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 189 HIS Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 253 VAL Chi-restraints excluded: chain B residue 265 LEU Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 411 LEU Chi-restraints excluded: chain C residue 12 PHE Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 340 PHE Chi-restraints excluded: chain C residue 411 LEU Chi-restraints excluded: chain C residue 421 LEU Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 455 VAL Chi-restraints excluded: chain R residue 621 ILE Chi-restraints excluded: chain R residue 682 VAL Chi-restraints excluded: chain R residue 751 GLN Chi-restraints excluded: chain R residue 891 ASP Chi-restraints excluded: chain R residue 987 PHE Chi-restraints excluded: chain R residue 1004 GLU Chi-restraints excluded: chain R residue 1247 LEU Chi-restraints excluded: chain R residue 1369 TRP Chi-restraints excluded: chain R residue 1511 LEU Chi-restraints excluded: chain R residue 1538 GLU Chi-restraints excluded: chain R residue 1736 LEU Chi-restraints excluded: chain R residue 2155 MET Chi-restraints excluded: chain S residue 153 MET Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 315 THR Chi-restraints excluded: chain S residue 621 ILE Chi-restraints excluded: chain S residue 795 LEU Chi-restraints excluded: chain S residue 815 VAL Chi-restraints excluded: chain S residue 891 ASP Chi-restraints excluded: chain S residue 987 PHE Chi-restraints excluded: chain S residue 1004 GLU Chi-restraints excluded: chain S residue 1247 LEU Chi-restraints excluded: chain S residue 1264 GLU Chi-restraints excluded: chain S residue 1369 TRP Chi-restraints excluded: chain S residue 1511 LEU Chi-restraints excluded: chain S residue 1736 LEU Chi-restraints excluded: chain S residue 2155 MET Chi-restraints excluded: chain W residue 144 CYS Chi-restraints excluded: chain W residue 229 LEU Chi-restraints excluded: chain W residue 301 GLU Chi-restraints excluded: chain W residue 303 LEU Chi-restraints excluded: chain W residue 348 VAL Chi-restraints excluded: chain W residue 537 LEU Chi-restraints excluded: chain W residue 629 VAL Chi-restraints excluded: chain W residue 661 ILE Chi-restraints excluded: chain W residue 665 ILE Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain X residue 144 CYS Chi-restraints excluded: chain X residue 537 LEU Chi-restraints excluded: chain X residue 661 ILE Chi-restraints excluded: chain X residue 665 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 712 random chunks: chunk 448 optimal weight: 1.9990 chunk 601 optimal weight: 0.6980 chunk 173 optimal weight: 1.9990 chunk 520 optimal weight: 0.9990 chunk 83 optimal weight: 0.0970 chunk 156 optimal weight: 8.9990 chunk 565 optimal weight: 5.9990 chunk 236 optimal weight: 0.0670 chunk 580 optimal weight: 0.7980 chunk 71 optimal weight: 0.0970 chunk 104 optimal weight: 5.9990 overall best weight: 0.3514 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 189 HIS B 493 GLN ** B 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 629 GLN ** S 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 606 ASN S1133 HIS ** W 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 557 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4362 r_free = 0.4362 target = 0.113037 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.092894 restraints weight = 304782.540| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3930 r_free = 0.3930 target = 0.092281 restraints weight = 301755.238| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.092920 restraints weight = 231941.495| |-----------------------------------------------------------------------------| r_work (final): 0.3889 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7099 moved from start: 0.4475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.048 58260 Z= 0.138 Angle : 0.623 18.071 78872 Z= 0.294 Chirality : 0.041 0.436 9170 Planarity : 0.003 0.059 9956 Dihedral : 4.031 39.621 7596 Min Nonbonded Distance : 2.430 Molprobity Statistics. All-atom Clashscore : 8.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 0.86 % Allowed : 11.08 % Favored : 88.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.16 (0.10), residues: 7144 helix: 1.70 (0.08), residues: 4230 sheet: 0.00 (0.22), residues: 580 loop : -0.73 (0.13), residues: 2334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP R 480 HIS 0.009 0.001 HIS S1053 PHE 0.031 0.001 PHE W 189 TYR 0.031 0.001 TYR R1635 ARG 0.006 0.000 ARG R 866 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9250.04 seconds wall clock time: 163 minutes 51.33 seconds (9831.33 seconds total)