Starting phenix.real_space_refine on Sat Jan 25 22:43:37 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8w1c_43719/01_2025/8w1c_43719.cif Found real_map, /net/cci-nas-00/data/ceres_data/8w1c_43719/01_2025/8w1c_43719.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8w1c_43719/01_2025/8w1c_43719.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8w1c_43719/01_2025/8w1c_43719.map" model { file = "/net/cci-nas-00/data/ceres_data/8w1c_43719/01_2025/8w1c_43719.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8w1c_43719/01_2025/8w1c_43719.cif" } resolution = 3.6 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= 0.016 sd= 0.099 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 430 5.16 5 C 49130 2.51 5 N 13420 2.21 5 O 14155 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 27 residue(s): 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 77135 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 6916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 856, 6916 Classifications: {'peptide': 856} Link IDs: {'PTRANS': 44, 'TRANS': 811} Chain breaks: 2 Chain: "B" Number of atoms: 7004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 869, 7004 Classifications: {'peptide': 869} Link IDs: {'PTRANS': 44, 'TRANS': 824} Chain breaks: 2 Chain: "C" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "D" Number of atoms: 6916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 856, 6916 Classifications: {'peptide': 856} Link IDs: {'PTRANS': 44, 'TRANS': 811} Chain breaks: 2 Chain: "H" Number of atoms: 7004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 869, 7004 Classifications: {'peptide': 869} Link IDs: {'PTRANS': 44, 'TRANS': 824} Chain breaks: 2 Chain: "L" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "E" Number of atoms: 6916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 856, 6916 Classifications: {'peptide': 856} Link IDs: {'PTRANS': 44, 'TRANS': 811} Chain breaks: 2 Chain: "I" Number of atoms: 7004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 869, 7004 Classifications: {'peptide': 869} Link IDs: {'PTRANS': 44, 'TRANS': 824} Chain breaks: 2 Chain: "M" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "F" Number of atoms: 6916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 856, 6916 Classifications: {'peptide': 856} Link IDs: {'PTRANS': 44, 'TRANS': 811} Chain breaks: 2 Chain: "J" Number of atoms: 7004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 869, 7004 Classifications: {'peptide': 869} Link IDs: {'PTRANS': 44, 'TRANS': 824} Chain breaks: 2 Chain: "N" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Chain: "G" Number of atoms: 6916 Number of conformers: 1 Conformer: "" Number of residues, atoms: 856, 6916 Classifications: {'peptide': 856} Link IDs: {'PTRANS': 44, 'TRANS': 811} Chain breaks: 2 Chain: "K" Number of atoms: 7004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 869, 7004 Classifications: {'peptide': 869} Link IDs: {'PTRANS': 44, 'TRANS': 824} Chain breaks: 2 Chain: "O" Number of atoms: 1507 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1507 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain breaks: 2 Time building chain proxies: 32.99, per 1000 atoms: 0.43 Number of scatterers: 77135 At special positions: 0 Unit cell: (336.6, 333.3, 107.8, 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 430 16.00 O 14155 8.00 N 13420 7.00 C 49130 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: 14.00 Conformation dependent library (CDL) restraints added in 7.3 seconds 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18190 Finding SS restraints... Secondary structure from input PDB file: 405 helices and 140 sheets defined 48.1% alpha, 11.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.56 Creating SS restraints... Processing helix chain 'A' and resid 27 through 44 Processing helix chain 'A' and resid 63 through 77 Processing helix chain 'A' and resid 106 through 112 removed outlier: 3.727A pdb=" N SER A 112 " --> pdb=" O TYR A 108 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 142 removed outlier: 3.567A pdb=" N PHE A 126 " --> pdb=" O GLU A 122 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE A 137 " --> pdb=" O LYS A 133 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG A 138 " --> pdb=" O VAL A 134 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER A 142 " --> pdb=" O ARG A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 168 through 175 Proline residue: A 173 - end of helix Processing helix chain 'A' and resid 176 through 189 Processing helix chain 'A' and resid 210 through 228 removed outlier: 3.708A pdb=" N GLN A 228 " --> pdb=" O ILE A 224 " (cutoff:3.500A) Processing helix chain 'A' and resid 230 through 246 Processing helix chain 'A' and resid 251 through 256 Processing helix chain 'A' and resid 257 through 260 removed outlier: 3.553A pdb=" N ARG A 260 " --> pdb=" O ASP A 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 257 through 260' Processing helix chain 'A' and resid 275 through 280 Processing helix chain 'A' and resid 284 through 297 removed outlier: 3.666A pdb=" N CYS A 296 " --> pdb=" O ASN A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 333 through 349 Processing helix chain 'A' and resid 366 through 381 removed outlier: 4.107A pdb=" N ARG A 370 " --> pdb=" O ASP A 366 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N VAL A 375 " --> pdb=" O MET A 371 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N HIS A 378 " --> pdb=" O GLY A 374 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N LEU A 379 " --> pdb=" O VAL A 375 " (cutoff:3.500A) Processing helix chain 'A' and resid 391 through 409 removed outlier: 3.508A pdb=" N MET A 409 " --> pdb=" O TYR A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 437 through 440 Processing helix chain 'A' and resid 474 through 477 Processing helix chain 'A' and resid 494 through 507 Processing helix chain 'A' and resid 509 through 519 Processing helix chain 'A' and resid 519 through 537 Processing helix chain 'A' and resid 545 through 551 removed outlier: 3.550A pdb=" N ALA A 551 " --> pdb=" O ASP A 547 " (cutoff:3.500A) Processing helix chain 'A' and resid 551 through 559 Processing helix chain 'A' and resid 572 through 581 removed outlier: 3.785A pdb=" N LEU A 576 " --> pdb=" O SER A 572 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TRP A 577 " --> pdb=" O TRP A 573 " (cutoff:3.500A) Processing helix chain 'A' and resid 595 through 624 removed outlier: 3.703A pdb=" N ILE A 599 " --> pdb=" O VAL A 595 " (cutoff:3.500A) Processing helix chain 'A' and resid 632 through 644 removed outlier: 3.745A pdb=" N PHE A 636 " --> pdb=" O ARG A 632 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LYS A 638 " --> pdb=" O SER A 634 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP A 643 " --> pdb=" O ALA A 639 " (cutoff:3.500A) Processing helix chain 'A' and resid 645 through 653 Processing helix chain 'A' and resid 663 through 672 Processing helix chain 'A' and resid 678 through 691 removed outlier: 3.594A pdb=" N GLU A 686 " --> pdb=" O ALA A 682 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 724 Processing helix chain 'A' and resid 745 through 755 removed outlier: 3.788A pdb=" N MET A 755 " --> pdb=" O LEU A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 757 through 768 Processing helix chain 'A' and resid 791 through 796 Processing helix chain 'A' and resid 835 through 840 removed outlier: 3.963A pdb=" N LEU A 839 " --> pdb=" O PRO A 836 " (cutoff:3.500A) Processing helix chain 'A' and resid 864 through 866 No H-bonds generated for 'chain 'A' and resid 864 through 866' Processing helix chain 'A' and resid 885 through 890 Processing helix chain 'B' and resid 30 through 47 removed outlier: 3.992A pdb=" N LEU B 36 " --> pdb=" O SER B 32 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 73 removed outlier: 3.721A pdb=" N ASP B 70 " --> pdb=" O LYS B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 74 through 77 removed outlier: 3.805A pdb=" N GLU B 77 " --> pdb=" O LEU B 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 74 through 77' Processing helix chain 'B' and resid 106 through 112 Processing helix chain 'B' and resid 122 through 141 Processing helix chain 'B' and resid 161 through 164 Processing helix chain 'B' and resid 171 through 175 Processing helix chain 'B' and resid 176 through 189 Processing helix chain 'B' and resid 210 through 225 removed outlier: 3.722A pdb=" N ILE B 216 " --> pdb=" O PRO B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 247 removed outlier: 3.802A pdb=" N ARG B 245 " --> pdb=" O ARG B 241 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 280 removed outlier: 4.121A pdb=" N VAL B 278 " --> pdb=" O ASN B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 284 through 296 Processing helix chain 'B' and resid 313 through 318 removed outlier: 3.696A pdb=" N ARG B 317 " --> pdb=" O THR B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 328 Processing helix chain 'B' and resid 333 through 349 removed outlier: 3.578A pdb=" N LEU B 337 " --> pdb=" O THR B 333 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASN B 338 " --> pdb=" O ALA B 334 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP B 339 " --> pdb=" O GLN B 335 " (cutoff:3.500A) Processing helix chain 'B' and resid 366 through 381 removed outlier: 4.033A pdb=" N ARG B 370 " --> pdb=" O ASP B 366 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N HIS B 378 " --> pdb=" O GLY B 374 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LEU B 379 " --> pdb=" O VAL B 375 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 407 Processing helix chain 'B' and resid 437 through 440 Processing helix chain 'B' and resid 474 through 477 Processing helix chain 'B' and resid 494 through 507 Processing helix chain 'B' and resid 509 through 518 removed outlier: 3.666A pdb=" N ALA B 514 " --> pdb=" O ASP B 510 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TYR B 515 " --> pdb=" O SER B 511 " (cutoff:3.500A) Processing helix chain 'B' and resid 519 through 537 Processing helix chain 'B' and resid 545 through 559 removed outlier: 4.630A pdb=" N LEU B 553 " --> pdb=" O PHE B 549 " (cutoff:3.500A) Proline residue: B 554 - end of helix Processing helix chain 'B' and resid 572 through 582 removed outlier: 4.053A pdb=" N LEU B 576 " --> pdb=" O SER B 572 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TRP B 577 " --> pdb=" O TRP B 573 " (cutoff:3.500A) Processing helix chain 'B' and resid 590 through 594 removed outlier: 4.111A pdb=" N GLU B 594 " --> pdb=" O GLU B 591 " (cutoff:3.500A) Processing helix chain 'B' and resid 595 through 624 removed outlier: 3.624A pdb=" N ILE B 599 " --> pdb=" O VAL B 595 " (cutoff:3.500A) Processing helix chain 'B' and resid 632 through 643 removed outlier: 3.838A pdb=" N ASP B 643 " --> pdb=" O ALA B 639 " (cutoff:3.500A) Processing helix chain 'B' and resid 645 through 659 Processing helix chain 'B' and resid 662 through 670 Processing helix chain 'B' and resid 678 through 691 Processing helix chain 'B' and resid 692 through 697 removed outlier: 5.914A pdb=" N GLU B 695 " --> pdb=" O ASN B 692 " (cutoff:3.500A) Processing helix chain 'B' and resid 717 through 724 removed outlier: 3.696A pdb=" N GLU B 724 " --> pdb=" O ARG B 720 " (cutoff:3.500A) Processing helix chain 'B' and resid 745 through 756 Processing helix chain 'B' and resid 757 through 768 Processing helix chain 'B' and resid 791 through 796 Processing helix chain 'B' and resid 864 through 870 removed outlier: 5.027A pdb=" N LEU B 867 " --> pdb=" O GLY B 864 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA B 868 " --> pdb=" O GLN B 865 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N VAL B 869 " --> pdb=" O ILE B 866 " (cutoff:3.500A) Processing helix chain 'B' and resid 886 through 891 Processing helix chain 'C' and resid 9 through 16 Processing helix chain 'C' and resid 16 through 23 Processing helix chain 'C' and resid 136 through 148 removed outlier: 3.572A pdb=" N ALA C 140 " --> pdb=" O THR C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 166 through 173 Processing helix chain 'C' and resid 176 through 196 Processing helix chain 'C' and resid 244 through 252 Processing helix chain 'C' and resid 275 through 279 removed outlier: 3.679A pdb=" N ASP C 278 " --> pdb=" O SER C 275 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 removed outlier: 3.501A pdb=" N LYS C 304 " --> pdb=" O ARG C 300 " (cutoff:3.500A) Processing helix chain 'C' and resid 317 through 329 Processing helix chain 'D' and resid 27 through 44 Processing helix chain 'D' and resid 63 through 77 Processing helix chain 'D' and resid 106 through 112 removed outlier: 3.727A pdb=" N SER D 112 " --> pdb=" O TYR D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 142 removed outlier: 3.567A pdb=" N PHE D 126 " --> pdb=" O GLU D 122 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE D 137 " --> pdb=" O LYS D 133 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG D 138 " --> pdb=" O VAL D 134 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER D 142 " --> pdb=" O ARG D 138 " (cutoff:3.500A) Processing helix chain 'D' and resid 168 through 175 Proline residue: D 173 - end of helix Processing helix chain 'D' and resid 176 through 189 Processing helix chain 'D' and resid 210 through 228 removed outlier: 3.708A pdb=" N GLN D 228 " --> pdb=" O ILE D 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 230 through 246 Processing helix chain 'D' and resid 251 through 256 Processing helix chain 'D' and resid 257 through 260 removed outlier: 3.553A pdb=" N ARG D 260 " --> pdb=" O ASP D 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 257 through 260' Processing helix chain 'D' and resid 275 through 280 Processing helix chain 'D' and resid 284 through 297 removed outlier: 3.665A pdb=" N CYS D 296 " --> pdb=" O ASN D 292 " (cutoff:3.500A) Processing helix chain 'D' and resid 333 through 349 Processing helix chain 'D' and resid 366 through 381 removed outlier: 4.107A pdb=" N ARG D 370 " --> pdb=" O ASP D 366 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N VAL D 375 " --> pdb=" O MET D 371 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N HIS D 378 " --> pdb=" O GLY D 374 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU D 379 " --> pdb=" O VAL D 375 " (cutoff:3.500A) Processing helix chain 'D' and resid 391 through 409 removed outlier: 3.508A pdb=" N MET D 409 " --> pdb=" O TYR D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 440 Processing helix chain 'D' and resid 474 through 477 Processing helix chain 'D' and resid 494 through 507 Processing helix chain 'D' and resid 509 through 519 Processing helix chain 'D' and resid 519 through 537 Processing helix chain 'D' and resid 545 through 551 removed outlier: 3.550A pdb=" N ALA D 551 " --> pdb=" O ASP D 547 " (cutoff:3.500A) Processing helix chain 'D' and resid 551 through 559 Processing helix chain 'D' and resid 572 through 581 removed outlier: 3.786A pdb=" N LEU D 576 " --> pdb=" O SER D 572 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TRP D 577 " --> pdb=" O TRP D 573 " (cutoff:3.500A) Processing helix chain 'D' and resid 595 through 624 removed outlier: 3.702A pdb=" N ILE D 599 " --> pdb=" O VAL D 595 " (cutoff:3.500A) Processing helix chain 'D' and resid 632 through 644 removed outlier: 3.745A pdb=" N PHE D 636 " --> pdb=" O ARG D 632 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS D 638 " --> pdb=" O SER D 634 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP D 643 " --> pdb=" O ALA D 639 " (cutoff:3.500A) Processing helix chain 'D' and resid 645 through 653 Processing helix chain 'D' and resid 663 through 672 Processing helix chain 'D' and resid 678 through 691 removed outlier: 3.595A pdb=" N GLU D 686 " --> pdb=" O ALA D 682 " (cutoff:3.500A) Processing helix chain 'D' and resid 717 through 724 Processing helix chain 'D' and resid 745 through 755 removed outlier: 3.789A pdb=" N MET D 755 " --> pdb=" O LEU D 751 " (cutoff:3.500A) Processing helix chain 'D' and resid 757 through 768 Processing helix chain 'D' and resid 791 through 796 Processing helix chain 'D' and resid 835 through 840 removed outlier: 3.962A pdb=" N LEU D 839 " --> pdb=" O PRO D 836 " (cutoff:3.500A) Processing helix chain 'D' and resid 864 through 866 No H-bonds generated for 'chain 'D' and resid 864 through 866' Processing helix chain 'D' and resid 885 through 890 Processing helix chain 'H' and resid 30 through 47 removed outlier: 3.992A pdb=" N LEU H 36 " --> pdb=" O SER H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 64 through 73 removed outlier: 3.722A pdb=" N ASP H 70 " --> pdb=" O LYS H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 74 through 77 removed outlier: 3.805A pdb=" N GLU H 77 " --> pdb=" O LEU H 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 74 through 77' Processing helix chain 'H' and resid 106 through 112 Processing helix chain 'H' and resid 122 through 141 Processing helix chain 'H' and resid 161 through 164 Processing helix chain 'H' and resid 171 through 175 Processing helix chain 'H' and resid 176 through 189 Processing helix chain 'H' and resid 210 through 225 removed outlier: 3.722A pdb=" N ILE H 216 " --> pdb=" O PRO H 212 " (cutoff:3.500A) Processing helix chain 'H' and resid 228 through 247 removed outlier: 3.801A pdb=" N ARG H 245 " --> pdb=" O ARG H 241 " (cutoff:3.500A) Processing helix chain 'H' and resid 274 through 280 removed outlier: 4.121A pdb=" N VAL H 278 " --> pdb=" O ASN H 274 " (cutoff:3.500A) Processing helix chain 'H' and resid 284 through 296 Processing helix chain 'H' and resid 313 through 318 removed outlier: 3.696A pdb=" N ARG H 317 " --> pdb=" O THR H 313 " (cutoff:3.500A) Processing helix chain 'H' and resid 322 through 328 Processing helix chain 'H' and resid 333 through 349 removed outlier: 3.578A pdb=" N LEU H 337 " --> pdb=" O THR H 333 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ASN H 338 " --> pdb=" O ALA H 334 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP H 339 " --> pdb=" O GLN H 335 " (cutoff:3.500A) Processing helix chain 'H' and resid 366 through 381 removed outlier: 4.033A pdb=" N ARG H 370 " --> pdb=" O ASP H 366 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N HIS H 378 " --> pdb=" O GLY H 374 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU H 379 " --> pdb=" O VAL H 375 " (cutoff:3.500A) Processing helix chain 'H' and resid 391 through 407 Processing helix chain 'H' and resid 437 through 440 Processing helix chain 'H' and resid 474 through 477 Processing helix chain 'H' and resid 494 through 507 Processing helix chain 'H' and resid 509 through 518 removed outlier: 3.666A pdb=" N ALA H 514 " --> pdb=" O ASP H 510 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR H 515 " --> pdb=" O SER H 511 " (cutoff:3.500A) Processing helix chain 'H' and resid 519 through 537 Processing helix chain 'H' and resid 545 through 559 removed outlier: 4.631A pdb=" N LEU H 553 " --> pdb=" O PHE H 549 " (cutoff:3.500A) Proline residue: H 554 - end of helix Processing helix chain 'H' and resid 572 through 582 removed outlier: 4.053A pdb=" N LEU H 576 " --> pdb=" O SER H 572 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TRP H 577 " --> pdb=" O TRP H 573 " (cutoff:3.500A) Processing helix chain 'H' and resid 590 through 594 removed outlier: 4.111A pdb=" N GLU H 594 " --> pdb=" O GLU H 591 " (cutoff:3.500A) Processing helix chain 'H' and resid 595 through 624 removed outlier: 3.625A pdb=" N ILE H 599 " --> pdb=" O VAL H 595 " (cutoff:3.500A) Processing helix chain 'H' and resid 632 through 643 removed outlier: 3.839A pdb=" N ASP H 643 " --> pdb=" O ALA H 639 " (cutoff:3.500A) Processing helix chain 'H' and resid 645 through 659 Processing helix chain 'H' and resid 662 through 670 Processing helix chain 'H' and resid 678 through 691 Processing helix chain 'H' and resid 692 through 697 removed outlier: 5.914A pdb=" N GLU H 695 " --> pdb=" O ASN H 692 " (cutoff:3.500A) Processing helix chain 'H' and resid 717 through 724 removed outlier: 3.696A pdb=" N GLU H 724 " --> pdb=" O ARG H 720 " (cutoff:3.500A) Processing helix chain 'H' and resid 745 through 756 Processing helix chain 'H' and resid 757 through 768 Processing helix chain 'H' and resid 791 through 796 Processing helix chain 'H' and resid 864 through 870 removed outlier: 5.026A pdb=" N LEU H 867 " --> pdb=" O GLY H 864 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA H 868 " --> pdb=" O GLN H 865 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL H 869 " --> pdb=" O ILE H 866 " (cutoff:3.500A) Processing helix chain 'H' and resid 887 through 891 Processing helix chain 'L' and resid 9 through 16 Processing helix chain 'L' and resid 16 through 23 Processing helix chain 'L' and resid 136 through 148 removed outlier: 3.572A pdb=" N ALA L 140 " --> pdb=" O THR L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 166 through 173 Processing helix chain 'L' and resid 176 through 196 Processing helix chain 'L' and resid 244 through 252 Processing helix chain 'L' and resid 275 through 279 removed outlier: 3.679A pdb=" N ASP L 278 " --> pdb=" O SER L 275 " (cutoff:3.500A) Processing helix chain 'L' and resid 294 through 304 removed outlier: 3.501A pdb=" N LYS L 304 " --> pdb=" O ARG L 300 " (cutoff:3.500A) Processing helix chain 'L' and resid 317 through 329 Processing helix chain 'E' and resid 27 through 44 Processing helix chain 'E' and resid 63 through 77 Processing helix chain 'E' and resid 106 through 112 removed outlier: 3.727A pdb=" N SER E 112 " --> pdb=" O TYR E 108 " (cutoff:3.500A) Processing helix chain 'E' and resid 122 through 142 removed outlier: 3.567A pdb=" N PHE E 126 " --> pdb=" O GLU E 122 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE E 137 " --> pdb=" O LYS E 133 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG E 138 " --> pdb=" O VAL E 134 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER E 142 " --> pdb=" O ARG E 138 " (cutoff:3.500A) Processing helix chain 'E' and resid 168 through 175 Proline residue: E 173 - end of helix Processing helix chain 'E' and resid 176 through 189 Processing helix chain 'E' and resid 210 through 228 removed outlier: 3.708A pdb=" N GLN E 228 " --> pdb=" O ILE E 224 " (cutoff:3.500A) Processing helix chain 'E' and resid 230 through 246 Processing helix chain 'E' and resid 251 through 256 Processing helix chain 'E' and resid 257 through 260 removed outlier: 3.553A pdb=" N ARG E 260 " --> pdb=" O ASP E 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 257 through 260' Processing helix chain 'E' and resid 275 through 280 Processing helix chain 'E' and resid 284 through 297 removed outlier: 3.665A pdb=" N CYS E 296 " --> pdb=" O ASN E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 333 through 349 Processing helix chain 'E' and resid 366 through 381 removed outlier: 4.107A pdb=" N ARG E 370 " --> pdb=" O ASP E 366 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N VAL E 375 " --> pdb=" O MET E 371 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N HIS E 378 " --> pdb=" O GLY E 374 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N LEU E 379 " --> pdb=" O VAL E 375 " (cutoff:3.500A) Processing helix chain 'E' and resid 391 through 409 removed outlier: 3.508A pdb=" N MET E 409 " --> pdb=" O TYR E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 440 Processing helix chain 'E' and resid 474 through 477 Processing helix chain 'E' and resid 494 through 507 Processing helix chain 'E' and resid 509 through 519 Processing helix chain 'E' and resid 519 through 537 Processing helix chain 'E' and resid 545 through 551 removed outlier: 3.550A pdb=" N ALA E 551 " --> pdb=" O ASP E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 551 through 559 Processing helix chain 'E' and resid 572 through 581 removed outlier: 3.785A pdb=" N LEU E 576 " --> pdb=" O SER E 572 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TRP E 577 " --> pdb=" O TRP E 573 " (cutoff:3.500A) Processing helix chain 'E' and resid 595 through 624 removed outlier: 3.703A pdb=" N ILE E 599 " --> pdb=" O VAL E 595 " (cutoff:3.500A) Processing helix chain 'E' and resid 632 through 644 removed outlier: 3.745A pdb=" N PHE E 636 " --> pdb=" O ARG E 632 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LYS E 638 " --> pdb=" O SER E 634 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP E 643 " --> pdb=" O ALA E 639 " (cutoff:3.500A) Processing helix chain 'E' and resid 645 through 653 Processing helix chain 'E' and resid 663 through 672 Processing helix chain 'E' and resid 678 through 691 removed outlier: 3.595A pdb=" N GLU E 686 " --> pdb=" O ALA E 682 " (cutoff:3.500A) Processing helix chain 'E' and resid 717 through 724 Processing helix chain 'E' and resid 745 through 755 removed outlier: 3.789A pdb=" N MET E 755 " --> pdb=" O LEU E 751 " (cutoff:3.500A) Processing helix chain 'E' and resid 757 through 768 Processing helix chain 'E' and resid 791 through 796 Processing helix chain 'E' and resid 835 through 840 removed outlier: 3.962A pdb=" N LEU E 839 " --> pdb=" O PRO E 836 " (cutoff:3.500A) Processing helix chain 'E' and resid 864 through 866 No H-bonds generated for 'chain 'E' and resid 864 through 866' Processing helix chain 'E' and resid 885 through 890 Processing helix chain 'I' and resid 30 through 47 removed outlier: 3.991A pdb=" N LEU I 36 " --> pdb=" O SER I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 64 through 73 removed outlier: 3.721A pdb=" N ASP I 70 " --> pdb=" O LYS I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 77 removed outlier: 3.804A pdb=" N GLU I 77 " --> pdb=" O LEU I 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 74 through 77' Processing helix chain 'I' and resid 106 through 112 Processing helix chain 'I' and resid 122 through 141 Processing helix chain 'I' and resid 161 through 164 Processing helix chain 'I' and resid 171 through 175 Processing helix chain 'I' and resid 176 through 189 Processing helix chain 'I' and resid 210 through 225 removed outlier: 3.722A pdb=" N ILE I 216 " --> pdb=" O PRO I 212 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 247 removed outlier: 3.802A pdb=" N ARG I 245 " --> pdb=" O ARG I 241 " (cutoff:3.500A) Processing helix chain 'I' and resid 274 through 280 removed outlier: 4.121A pdb=" N VAL I 278 " --> pdb=" O ASN I 274 " (cutoff:3.500A) Processing helix chain 'I' and resid 284 through 296 Processing helix chain 'I' and resid 313 through 318 removed outlier: 3.696A pdb=" N ARG I 317 " --> pdb=" O THR I 313 " (cutoff:3.500A) Processing helix chain 'I' and resid 322 through 328 Processing helix chain 'I' and resid 333 through 349 removed outlier: 3.578A pdb=" N LEU I 337 " --> pdb=" O THR I 333 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ASN I 338 " --> pdb=" O ALA I 334 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP I 339 " --> pdb=" O GLN I 335 " (cutoff:3.500A) Processing helix chain 'I' and resid 366 through 381 removed outlier: 4.033A pdb=" N ARG I 370 " --> pdb=" O ASP I 366 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N HIS I 378 " --> pdb=" O GLY I 374 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU I 379 " --> pdb=" O VAL I 375 " (cutoff:3.500A) Processing helix chain 'I' and resid 391 through 407 Processing helix chain 'I' and resid 437 through 440 Processing helix chain 'I' and resid 474 through 477 Processing helix chain 'I' and resid 494 through 507 Processing helix chain 'I' and resid 509 through 518 removed outlier: 3.666A pdb=" N ALA I 514 " --> pdb=" O ASP I 510 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR I 515 " --> pdb=" O SER I 511 " (cutoff:3.500A) Processing helix chain 'I' and resid 519 through 537 Processing helix chain 'I' and resid 545 through 559 removed outlier: 4.630A pdb=" N LEU I 553 " --> pdb=" O PHE I 549 " (cutoff:3.500A) Proline residue: I 554 - end of helix Processing helix chain 'I' and resid 572 through 582 removed outlier: 4.053A pdb=" N LEU I 576 " --> pdb=" O SER I 572 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TRP I 577 " --> pdb=" O TRP I 573 " (cutoff:3.500A) Processing helix chain 'I' and resid 590 through 594 removed outlier: 4.112A pdb=" N GLU I 594 " --> pdb=" O GLU I 591 " (cutoff:3.500A) Processing helix chain 'I' and resid 595 through 624 removed outlier: 3.625A pdb=" N ILE I 599 " --> pdb=" O VAL I 595 " (cutoff:3.500A) Processing helix chain 'I' and resid 632 through 643 removed outlier: 3.838A pdb=" N ASP I 643 " --> pdb=" O ALA I 639 " (cutoff:3.500A) Processing helix chain 'I' and resid 645 through 659 Processing helix chain 'I' and resid 662 through 670 Processing helix chain 'I' and resid 678 through 691 Processing helix chain 'I' and resid 692 through 697 removed outlier: 5.915A pdb=" N GLU I 695 " --> pdb=" O ASN I 692 " (cutoff:3.500A) Processing helix chain 'I' and resid 717 through 724 removed outlier: 3.696A pdb=" N GLU I 724 " --> pdb=" O ARG I 720 " (cutoff:3.500A) Processing helix chain 'I' and resid 745 through 756 Processing helix chain 'I' and resid 757 through 768 Processing helix chain 'I' and resid 791 through 796 Processing helix chain 'I' and resid 864 through 870 removed outlier: 5.027A pdb=" N LEU I 867 " --> pdb=" O GLY I 864 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA I 868 " --> pdb=" O GLN I 865 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL I 869 " --> pdb=" O ILE I 866 " (cutoff:3.500A) Processing helix chain 'I' and resid 886 through 890 Processing helix chain 'M' and resid 9 through 16 Processing helix chain 'M' and resid 16 through 23 Processing helix chain 'M' and resid 136 through 148 removed outlier: 3.573A pdb=" N ALA M 140 " --> pdb=" O THR M 136 " (cutoff:3.500A) Processing helix chain 'M' and resid 166 through 173 Processing helix chain 'M' and resid 176 through 196 Processing helix chain 'M' and resid 244 through 252 Processing helix chain 'M' and resid 275 through 279 removed outlier: 3.680A pdb=" N ASP M 278 " --> pdb=" O SER M 275 " (cutoff:3.500A) Processing helix chain 'M' and resid 294 through 304 removed outlier: 3.502A pdb=" N LYS M 304 " --> pdb=" O ARG M 300 " (cutoff:3.500A) Processing helix chain 'M' and resid 317 through 329 Processing helix chain 'F' and resid 27 through 44 Processing helix chain 'F' and resid 63 through 77 Processing helix chain 'F' and resid 106 through 112 removed outlier: 3.729A pdb=" N SER F 112 " --> pdb=" O TYR F 108 " (cutoff:3.500A) Processing helix chain 'F' and resid 122 through 142 removed outlier: 3.568A pdb=" N PHE F 126 " --> pdb=" O GLU F 122 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE F 137 " --> pdb=" O LYS F 133 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG F 138 " --> pdb=" O VAL F 134 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER F 142 " --> pdb=" O ARG F 138 " (cutoff:3.500A) Processing helix chain 'F' and resid 168 through 175 Proline residue: F 173 - end of helix Processing helix chain 'F' and resid 176 through 189 Processing helix chain 'F' and resid 210 through 228 removed outlier: 3.707A pdb=" N GLN F 228 " --> pdb=" O ILE F 224 " (cutoff:3.500A) Processing helix chain 'F' and resid 230 through 246 Processing helix chain 'F' and resid 251 through 256 Processing helix chain 'F' and resid 257 through 260 removed outlier: 3.554A pdb=" N ARG F 260 " --> pdb=" O ASP F 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 257 through 260' Processing helix chain 'F' and resid 275 through 280 Processing helix chain 'F' and resid 284 through 297 removed outlier: 3.666A pdb=" N CYS F 296 " --> pdb=" O ASN F 292 " (cutoff:3.500A) Processing helix chain 'F' and resid 333 through 349 Processing helix chain 'F' and resid 366 through 381 removed outlier: 4.107A pdb=" N ARG F 370 " --> pdb=" O ASP F 366 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N VAL F 375 " --> pdb=" O MET F 371 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N HIS F 378 " --> pdb=" O GLY F 374 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N LEU F 379 " --> pdb=" O VAL F 375 " (cutoff:3.500A) Processing helix chain 'F' and resid 391 through 409 removed outlier: 3.508A pdb=" N MET F 409 " --> pdb=" O TYR F 405 " (cutoff:3.500A) Processing helix chain 'F' and resid 437 through 440 Processing helix chain 'F' and resid 474 through 477 Processing helix chain 'F' and resid 494 through 507 Processing helix chain 'F' and resid 509 through 519 Processing helix chain 'F' and resid 519 through 537 Processing helix chain 'F' and resid 545 through 551 removed outlier: 3.551A pdb=" N ALA F 551 " --> pdb=" O ASP F 547 " (cutoff:3.500A) Processing helix chain 'F' and resid 551 through 559 Processing helix chain 'F' and resid 572 through 581 removed outlier: 3.786A pdb=" N LEU F 576 " --> pdb=" O SER F 572 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TRP F 577 " --> pdb=" O TRP F 573 " (cutoff:3.500A) Processing helix chain 'F' and resid 595 through 624 removed outlier: 3.703A pdb=" N ILE F 599 " --> pdb=" O VAL F 595 " (cutoff:3.500A) Processing helix chain 'F' and resid 632 through 644 removed outlier: 3.744A pdb=" N PHE F 636 " --> pdb=" O ARG F 632 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS F 638 " --> pdb=" O SER F 634 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP F 643 " --> pdb=" O ALA F 639 " (cutoff:3.500A) Processing helix chain 'F' and resid 645 through 653 Processing helix chain 'F' and resid 663 through 672 Processing helix chain 'F' and resid 678 through 691 removed outlier: 3.595A pdb=" N GLU F 686 " --> pdb=" O ALA F 682 " (cutoff:3.500A) Processing helix chain 'F' and resid 717 through 724 Processing helix chain 'F' and resid 745 through 755 removed outlier: 3.789A pdb=" N MET F 755 " --> pdb=" O LEU F 751 " (cutoff:3.500A) Processing helix chain 'F' and resid 757 through 768 Processing helix chain 'F' and resid 791 through 796 Processing helix chain 'F' and resid 835 through 840 removed outlier: 3.962A pdb=" N LEU F 839 " --> pdb=" O PRO F 836 " (cutoff:3.500A) Processing helix chain 'F' and resid 864 through 866 No H-bonds generated for 'chain 'F' and resid 864 through 866' Processing helix chain 'F' and resid 885 through 890 Processing helix chain 'J' and resid 30 through 47 removed outlier: 3.993A pdb=" N LEU J 36 " --> pdb=" O SER J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 64 through 73 removed outlier: 3.722A pdb=" N ASP J 70 " --> pdb=" O LYS J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 74 through 77 removed outlier: 3.805A pdb=" N GLU J 77 " --> pdb=" O LEU J 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 74 through 77' Processing helix chain 'J' and resid 106 through 112 Processing helix chain 'J' and resid 122 through 141 Processing helix chain 'J' and resid 161 through 164 Processing helix chain 'J' and resid 171 through 175 Processing helix chain 'J' and resid 176 through 189 Processing helix chain 'J' and resid 210 through 225 removed outlier: 3.721A pdb=" N ILE J 216 " --> pdb=" O PRO J 212 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 247 removed outlier: 3.801A pdb=" N ARG J 245 " --> pdb=" O ARG J 241 " (cutoff:3.500A) Processing helix chain 'J' and resid 274 through 280 removed outlier: 4.122A pdb=" N VAL J 278 " --> pdb=" O ASN J 274 " (cutoff:3.500A) Processing helix chain 'J' and resid 284 through 296 Processing helix chain 'J' and resid 313 through 318 removed outlier: 3.697A pdb=" N ARG J 317 " --> pdb=" O THR J 313 " (cutoff:3.500A) Processing helix chain 'J' and resid 322 through 328 Processing helix chain 'J' and resid 333 through 349 removed outlier: 3.578A pdb=" N LEU J 337 " --> pdb=" O THR J 333 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ASN J 338 " --> pdb=" O ALA J 334 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP J 339 " --> pdb=" O GLN J 335 " (cutoff:3.500A) Processing helix chain 'J' and resid 366 through 381 removed outlier: 4.033A pdb=" N ARG J 370 " --> pdb=" O ASP J 366 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N HIS J 378 " --> pdb=" O GLY J 374 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU J 379 " --> pdb=" O VAL J 375 " (cutoff:3.500A) Processing helix chain 'J' and resid 391 through 407 Processing helix chain 'J' and resid 437 through 440 Processing helix chain 'J' and resid 474 through 477 Processing helix chain 'J' and resid 494 through 507 Processing helix chain 'J' and resid 509 through 518 removed outlier: 3.666A pdb=" N ALA J 514 " --> pdb=" O ASP J 510 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR J 515 " --> pdb=" O SER J 511 " (cutoff:3.500A) Processing helix chain 'J' and resid 519 through 537 Processing helix chain 'J' and resid 545 through 559 removed outlier: 4.631A pdb=" N LEU J 553 " --> pdb=" O PHE J 549 " (cutoff:3.500A) Proline residue: J 554 - end of helix Processing helix chain 'J' and resid 572 through 582 removed outlier: 4.053A pdb=" N LEU J 576 " --> pdb=" O SER J 572 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TRP J 577 " --> pdb=" O TRP J 573 " (cutoff:3.500A) Processing helix chain 'J' and resid 590 through 594 removed outlier: 4.112A pdb=" N GLU J 594 " --> pdb=" O GLU J 591 " (cutoff:3.500A) Processing helix chain 'J' and resid 595 through 624 removed outlier: 3.625A pdb=" N ILE J 599 " --> pdb=" O VAL J 595 " (cutoff:3.500A) Processing helix chain 'J' and resid 632 through 643 removed outlier: 3.838A pdb=" N ASP J 643 " --> pdb=" O ALA J 639 " (cutoff:3.500A) Processing helix chain 'J' and resid 645 through 659 Processing helix chain 'J' and resid 662 through 670 Processing helix chain 'J' and resid 678 through 691 Processing helix chain 'J' and resid 692 through 697 removed outlier: 5.915A pdb=" N GLU J 695 " --> pdb=" O ASN J 692 " (cutoff:3.500A) Processing helix chain 'J' and resid 717 through 724 removed outlier: 3.696A pdb=" N GLU J 724 " --> pdb=" O ARG J 720 " (cutoff:3.500A) Processing helix chain 'J' and resid 745 through 756 Processing helix chain 'J' and resid 757 through 768 Processing helix chain 'J' and resid 791 through 796 Processing helix chain 'J' and resid 864 through 870 removed outlier: 5.027A pdb=" N LEU J 867 " --> pdb=" O GLY J 864 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA J 868 " --> pdb=" O GLN J 865 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VAL J 869 " --> pdb=" O ILE J 866 " (cutoff:3.500A) Processing helix chain 'J' and resid 886 through 890 Processing helix chain 'N' and resid 9 through 16 Processing helix chain 'N' and resid 16 through 23 Processing helix chain 'N' and resid 136 through 148 removed outlier: 3.572A pdb=" N ALA N 140 " --> pdb=" O THR N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 166 through 173 Processing helix chain 'N' and resid 176 through 196 Processing helix chain 'N' and resid 244 through 252 Processing helix chain 'N' and resid 275 through 279 removed outlier: 3.679A pdb=" N ASP N 278 " --> pdb=" O SER N 275 " (cutoff:3.500A) Processing helix chain 'N' and resid 294 through 304 removed outlier: 3.501A pdb=" N LYS N 304 " --> pdb=" O ARG N 300 " (cutoff:3.500A) Processing helix chain 'N' and resid 317 through 329 Processing helix chain 'G' and resid 27 through 44 Processing helix chain 'G' and resid 63 through 77 Processing helix chain 'G' and resid 106 through 112 removed outlier: 3.728A pdb=" N SER G 112 " --> pdb=" O TYR G 108 " (cutoff:3.500A) Processing helix chain 'G' and resid 122 through 142 removed outlier: 3.567A pdb=" N PHE G 126 " --> pdb=" O GLU G 122 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE G 137 " --> pdb=" O LYS G 133 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG G 138 " --> pdb=" O VAL G 134 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER G 142 " --> pdb=" O ARG G 138 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 175 Proline residue: G 173 - end of helix Processing helix chain 'G' and resid 176 through 189 Processing helix chain 'G' and resid 210 through 228 removed outlier: 3.708A pdb=" N GLN G 228 " --> pdb=" O ILE G 224 " (cutoff:3.500A) Processing helix chain 'G' and resid 230 through 246 Processing helix chain 'G' and resid 251 through 256 Processing helix chain 'G' and resid 257 through 260 removed outlier: 3.553A pdb=" N ARG G 260 " --> pdb=" O ASP G 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 257 through 260' Processing helix chain 'G' and resid 275 through 280 Processing helix chain 'G' and resid 284 through 297 removed outlier: 3.665A pdb=" N CYS G 296 " --> pdb=" O ASN G 292 " (cutoff:3.500A) Processing helix chain 'G' and resid 333 through 349 Processing helix chain 'G' and resid 366 through 381 removed outlier: 4.107A pdb=" N ARG G 370 " --> pdb=" O ASP G 366 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N VAL G 375 " --> pdb=" O MET G 371 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N HIS G 378 " --> pdb=" O GLY G 374 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU G 379 " --> pdb=" O VAL G 375 " (cutoff:3.500A) Processing helix chain 'G' and resid 391 through 409 removed outlier: 3.507A pdb=" N MET G 409 " --> pdb=" O TYR G 405 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 440 Processing helix chain 'G' and resid 474 through 477 Processing helix chain 'G' and resid 494 through 507 Processing helix chain 'G' and resid 509 through 519 Processing helix chain 'G' and resid 519 through 537 Processing helix chain 'G' and resid 545 through 551 removed outlier: 3.551A pdb=" N ALA G 551 " --> pdb=" O ASP G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 551 through 559 Processing helix chain 'G' and resid 572 through 581 removed outlier: 3.786A pdb=" N LEU G 576 " --> pdb=" O SER G 572 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N TRP G 577 " --> pdb=" O TRP G 573 " (cutoff:3.500A) Processing helix chain 'G' and resid 595 through 624 removed outlier: 3.704A pdb=" N ILE G 599 " --> pdb=" O VAL G 595 " (cutoff:3.500A) Processing helix chain 'G' and resid 632 through 644 removed outlier: 3.745A pdb=" N PHE G 636 " --> pdb=" O ARG G 632 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS G 638 " --> pdb=" O SER G 634 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP G 643 " --> pdb=" O ALA G 639 " (cutoff:3.500A) Processing helix chain 'G' and resid 645 through 653 Processing helix chain 'G' and resid 663 through 672 Processing helix chain 'G' and resid 678 through 691 removed outlier: 3.594A pdb=" N GLU G 686 " --> pdb=" O ALA G 682 " (cutoff:3.500A) Processing helix chain 'G' and resid 717 through 724 Processing helix chain 'G' and resid 745 through 755 removed outlier: 3.789A pdb=" N MET G 755 " --> pdb=" O LEU G 751 " (cutoff:3.500A) Processing helix chain 'G' and resid 757 through 768 Processing helix chain 'G' and resid 791 through 796 Processing helix chain 'G' and resid 835 through 840 removed outlier: 3.962A pdb=" N LEU G 839 " --> pdb=" O PRO G 836 " (cutoff:3.500A) Processing helix chain 'G' and resid 864 through 866 No H-bonds generated for 'chain 'G' and resid 864 through 866' Processing helix chain 'G' and resid 885 through 890 Processing helix chain 'K' and resid 30 through 47 removed outlier: 3.991A pdb=" N LEU K 36 " --> pdb=" O SER K 32 " (cutoff:3.500A) Processing helix chain 'K' and resid 64 through 73 removed outlier: 3.722A pdb=" N ASP K 70 " --> pdb=" O LYS K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 74 through 77 removed outlier: 3.805A pdb=" N GLU K 77 " --> pdb=" O LEU K 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 74 through 77' Processing helix chain 'K' and resid 106 through 112 Processing helix chain 'K' and resid 122 through 141 Processing helix chain 'K' and resid 161 through 164 Processing helix chain 'K' and resid 171 through 175 Processing helix chain 'K' and resid 176 through 189 Processing helix chain 'K' and resid 210 through 225 removed outlier: 3.722A pdb=" N ILE K 216 " --> pdb=" O PRO K 212 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 247 removed outlier: 3.801A pdb=" N ARG K 245 " --> pdb=" O ARG K 241 " (cutoff:3.500A) Processing helix chain 'K' and resid 274 through 280 removed outlier: 4.121A pdb=" N VAL K 278 " --> pdb=" O ASN K 274 " (cutoff:3.500A) Processing helix chain 'K' and resid 284 through 296 Processing helix chain 'K' and resid 313 through 318 removed outlier: 3.697A pdb=" N ARG K 317 " --> pdb=" O THR K 313 " (cutoff:3.500A) Processing helix chain 'K' and resid 322 through 328 Processing helix chain 'K' and resid 333 through 349 removed outlier: 3.577A pdb=" N LEU K 337 " --> pdb=" O THR K 333 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ASN K 338 " --> pdb=" O ALA K 334 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP K 339 " --> pdb=" O GLN K 335 " (cutoff:3.500A) Processing helix chain 'K' and resid 366 through 381 removed outlier: 4.033A pdb=" N ARG K 370 " --> pdb=" O ASP K 366 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N HIS K 378 " --> pdb=" O GLY K 374 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU K 379 " --> pdb=" O VAL K 375 " (cutoff:3.500A) Processing helix chain 'K' and resid 391 through 407 Processing helix chain 'K' and resid 437 through 440 Processing helix chain 'K' and resid 474 through 477 Processing helix chain 'K' and resid 494 through 507 Processing helix chain 'K' and resid 509 through 518 removed outlier: 3.666A pdb=" N ALA K 514 " --> pdb=" O ASP K 510 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N TYR K 515 " --> pdb=" O SER K 511 " (cutoff:3.500A) Processing helix chain 'K' and resid 519 through 537 Processing helix chain 'K' and resid 545 through 559 removed outlier: 4.631A pdb=" N LEU K 553 " --> pdb=" O PHE K 549 " (cutoff:3.500A) Proline residue: K 554 - end of helix Processing helix chain 'K' and resid 572 through 582 removed outlier: 4.054A pdb=" N LEU K 576 " --> pdb=" O SER K 572 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TRP K 577 " --> pdb=" O TRP K 573 " (cutoff:3.500A) Processing helix chain 'K' and resid 590 through 594 removed outlier: 4.112A pdb=" N GLU K 594 " --> pdb=" O GLU K 591 " (cutoff:3.500A) Processing helix chain 'K' and resid 595 through 624 removed outlier: 3.624A pdb=" N ILE K 599 " --> pdb=" O VAL K 595 " (cutoff:3.500A) Processing helix chain 'K' and resid 632 through 643 removed outlier: 3.839A pdb=" N ASP K 643 " --> pdb=" O ALA K 639 " (cutoff:3.500A) Processing helix chain 'K' and resid 645 through 659 Processing helix chain 'K' and resid 662 through 670 Processing helix chain 'K' and resid 678 through 691 Processing helix chain 'K' and resid 692 through 697 removed outlier: 5.914A pdb=" N GLU K 695 " --> pdb=" O ASN K 692 " (cutoff:3.500A) Processing helix chain 'K' and resid 717 through 724 removed outlier: 3.696A pdb=" N GLU K 724 " --> pdb=" O ARG K 720 " (cutoff:3.500A) Processing helix chain 'K' and resid 745 through 756 Processing helix chain 'K' and resid 757 through 768 Processing helix chain 'K' and resid 791 through 796 Processing helix chain 'K' and resid 864 through 870 removed outlier: 5.027A pdb=" N LEU K 867 " --> pdb=" O GLY K 864 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA K 868 " --> pdb=" O GLN K 865 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL K 869 " --> pdb=" O ILE K 866 " (cutoff:3.500A) Processing helix chain 'K' and resid 886 through 891 removed outlier: 3.580A pdb=" N LYS K 891 " --> pdb=" O THR K 887 " (cutoff:3.500A) Processing helix chain 'O' and resid 9 through 16 Processing helix chain 'O' and resid 16 through 23 Processing helix chain 'O' and resid 136 through 148 removed outlier: 3.572A pdb=" N ALA O 140 " --> pdb=" O THR O 136 " (cutoff:3.500A) Processing helix chain 'O' and resid 166 through 173 Processing helix chain 'O' and resid 176 through 196 Processing helix chain 'O' and resid 244 through 252 Processing helix chain 'O' and resid 275 through 279 removed outlier: 3.679A pdb=" N ASP O 278 " --> pdb=" O SER O 275 " (cutoff:3.500A) Processing helix chain 'O' and resid 294 through 304 removed outlier: 3.502A pdb=" N LYS O 304 " --> pdb=" O ARG O 300 " (cutoff:3.500A) Processing helix chain 'O' and resid 317 through 329 Processing sheet with id=AA1, first strand: chain 'A' and resid 25 through 26 removed outlier: 7.376A pdb=" N THR A 299 " --> pdb=" O THR A 587 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 82 through 83 Processing sheet with id=AA3, first strand: chain 'A' and resid 166 through 167 removed outlier: 8.165A pdb=" N PHE A 90 " --> pdb=" O GLU A 167 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU A 102 " --> pdb=" O ILE A 93 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 150 through 153 Processing sheet with id=AA5, first strand: chain 'A' and resid 193 through 196 Processing sheet with id=AA6, first strand: chain 'A' and resid 263 through 265 removed outlier: 6.084A pdb=" N ILE A 264 " --> pdb=" O MET A 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'A' and resid 312 through 313 removed outlier: 3.835A pdb=" N ILE A 312 " --> pdb=" O ILE A 326 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 353 through 357 Processing sheet with id=AA9, first strand: chain 'A' and resid 383 through 384 removed outlier: 3.905A pdb=" N PHE A 387 " --> pdb=" O GLY A 384 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 416 through 417 removed outlier: 3.581A pdb=" N ILE A 429 " --> pdb=" O TYR A 434 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N TYR A 434 " --> pdb=" O ILE A 429 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 457 through 459 Processing sheet with id=AB3, first strand: chain 'A' and resid 699 through 700 removed outlier: 5.856A pdb=" N THR A 780 " --> pdb=" O THR A 821 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE A 823 " --> pdb=" O THR A 780 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N ARG A 782 " --> pdb=" O ILE A 823 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N TYR A 825 " --> pdb=" O ARG A 782 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N LYS A 784 " --> pdb=" O TYR A 825 " (cutoff:3.500A) removed outlier: 8.324A pdb=" N ILE A 827 " --> pdb=" O LYS A 784 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N TYR A 786 " --> pdb=" O ILE A 827 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR A 728 " --> pdb=" O LEU A 826 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 741 through 743 removed outlier: 4.561A pdb=" N VAL A 703 " --> pdb=" O PHE A 774 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N MET A 848 " --> pdb=" O HIS A 706 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ASP A 708 " --> pdb=" O TYR A 846 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N TYR A 846 " --> pdb=" O ASP A 708 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 800 through 807 removed outlier: 3.520A pdb=" N ARG A 807 " --> pdb=" O LEU A 810 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ALA A 813 " --> pdb=" O VAL H 254 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL H 254 " --> pdb=" O ALA A 813 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 17 through 19 Processing sheet with id=AB7, first strand: chain 'B' and resid 82 through 83 Processing sheet with id=AB8, first strand: chain 'B' and resid 166 through 167 removed outlier: 7.164A pdb=" N PHE B 90 " --> pdb=" O GLU B 167 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 150 through 153 Processing sheet with id=AC1, first strand: chain 'B' and resid 203 through 207 Processing sheet with id=AC2, first strand: chain 'B' and resid 896 through 897 removed outlier: 3.859A pdb=" N VAL B 254 " --> pdb=" O ALA G 813 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ALA G 813 " --> pdb=" O VAL B 254 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG G 807 " --> pdb=" O LEU G 810 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 263 through 266 removed outlier: 3.896A pdb=" N MET B 884 " --> pdb=" O ILE B 264 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL B 266 " --> pdb=" O MET B 884 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 353 through 357 removed outlier: 5.992A pdb=" N ILE B 354 " --> pdb=" O LEU B 569 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N VAL B 571 " --> pdb=" O ILE B 354 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N ASP B 356 " --> pdb=" O VAL B 571 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC4 Processing sheet with id=AC5, first strand: chain 'B' and resid 416 through 418 Processing sheet with id=AC6, first strand: chain 'B' and resid 457 through 458 Processing sheet with id=AC7, first strand: chain 'B' and resid 699 through 700 removed outlier: 3.611A pdb=" N THR B 700 " --> pdb=" O ARG B 779 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG B 779 " --> pdb=" O THR B 700 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N THR B 780 " --> pdb=" O THR B 821 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N ILE B 823 " --> pdb=" O THR B 780 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N ARG B 782 " --> pdb=" O ILE B 823 " (cutoff:3.500A) removed outlier: 8.144A pdb=" N TYR B 825 " --> pdb=" O ARG B 782 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N LYS B 784 " --> pdb=" O TYR B 825 " (cutoff:3.500A) removed outlier: 8.570A pdb=" N ILE B 827 " --> pdb=" O LYS B 784 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N TYR B 786 " --> pdb=" O ILE B 827 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 741 through 743 removed outlier: 6.692A pdb=" N VAL B 742 " --> pdb=" O ARG B 773 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL B 772 " --> pdb=" O MET B 705 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N MET B 848 " --> pdb=" O HIS B 706 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N ASP B 708 " --> pdb=" O TYR B 846 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N TYR B 846 " --> pdb=" O ASP B 708 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 801 through 803 removed outlier: 3.555A pdb=" N THR B 814 " --> pdb=" O ASP B 803 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 26 through 28 removed outlier: 3.704A pdb=" N VAL C 272 " --> pdb=" O GLN C 26 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN C 28 " --> pdb=" O VAL C 272 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU C 6 " --> pdb=" O SER C 273 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N MET C 5 " --> pdb=" O ALA C 284 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N PHE C 286 " --> pdb=" O MET C 5 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N LEU C 7 " --> pdb=" O PHE C 286 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 152 through 153 removed outlier: 6.524A pdb=" N VAL C 133 " --> pdb=" O ILE C 163 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 25 through 26 removed outlier: 7.375A pdb=" N THR D 299 " --> pdb=" O THR D 587 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 82 through 83 Processing sheet with id=AD5, first strand: chain 'D' and resid 166 through 167 removed outlier: 8.165A pdb=" N PHE D 90 " --> pdb=" O GLU D 167 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU D 102 " --> pdb=" O ILE D 93 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 150 through 153 Processing sheet with id=AD7, first strand: chain 'D' and resid 193 through 196 Processing sheet with id=AD8, first strand: chain 'D' and resid 263 through 265 removed outlier: 6.084A pdb=" N ILE D 264 " --> pdb=" O MET D 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'D' and resid 312 through 313 removed outlier: 3.835A pdb=" N ILE D 312 " --> pdb=" O ILE D 326 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'D' and resid 353 through 357 Processing sheet with id=AE2, first strand: chain 'D' and resid 383 through 384 removed outlier: 3.903A pdb=" N PHE D 387 " --> pdb=" O GLY D 384 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'D' and resid 416 through 417 removed outlier: 3.581A pdb=" N ILE D 429 " --> pdb=" O TYR D 434 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N TYR D 434 " --> pdb=" O ILE D 429 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 457 through 459 Processing sheet with id=AE5, first strand: chain 'D' and resid 699 through 700 removed outlier: 5.855A pdb=" N THR D 780 " --> pdb=" O THR D 821 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ILE D 823 " --> pdb=" O THR D 780 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N ARG D 782 " --> pdb=" O ILE D 823 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N TYR D 825 " --> pdb=" O ARG D 782 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N LYS D 784 " --> pdb=" O TYR D 825 " (cutoff:3.500A) removed outlier: 8.324A pdb=" N ILE D 827 " --> pdb=" O LYS D 784 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N TYR D 786 " --> pdb=" O ILE D 827 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR D 728 " --> pdb=" O LEU D 826 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 741 through 743 removed outlier: 6.633A pdb=" N VAL D 742 " --> pdb=" O ARG D 773 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N VAL D 703 " --> pdb=" O PHE D 774 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N MET D 848 " --> pdb=" O HIS D 706 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ASP D 708 " --> pdb=" O TYR D 846 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N TYR D 846 " --> pdb=" O ASP D 708 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 800 through 807 removed outlier: 3.519A pdb=" N ARG D 807 " --> pdb=" O LEU D 810 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ALA D 813 " --> pdb=" O VAL I 254 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL I 254 " --> pdb=" O ALA D 813 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'H' and resid 17 through 19 Processing sheet with id=AE9, first strand: chain 'H' and resid 82 through 83 Processing sheet with id=AF1, first strand: chain 'H' and resid 166 through 167 removed outlier: 7.164A pdb=" N PHE H 90 " --> pdb=" O GLU H 167 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'H' and resid 150 through 153 Processing sheet with id=AF3, first strand: chain 'H' and resid 203 through 207 Processing sheet with id=AF4, first strand: chain 'H' and resid 263 through 266 removed outlier: 3.896A pdb=" N MET H 884 " --> pdb=" O ILE H 264 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL H 266 " --> pdb=" O MET H 884 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'H' and resid 353 through 357 removed outlier: 5.992A pdb=" N ILE H 354 " --> pdb=" O LEU H 569 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N VAL H 571 " --> pdb=" O ILE H 354 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ASP H 356 " --> pdb=" O VAL H 571 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF5 Processing sheet with id=AF6, first strand: chain 'H' and resid 416 through 418 Processing sheet with id=AF7, first strand: chain 'H' and resid 457 through 458 Processing sheet with id=AF8, first strand: chain 'H' and resid 699 through 700 removed outlier: 3.612A pdb=" N THR H 700 " --> pdb=" O ARG H 779 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG H 779 " --> pdb=" O THR H 700 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N THR H 780 " --> pdb=" O THR H 821 " (cutoff:3.500A) removed outlier: 7.550A pdb=" N ILE H 823 " --> pdb=" O THR H 780 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ARG H 782 " --> pdb=" O ILE H 823 " (cutoff:3.500A) removed outlier: 8.144A pdb=" N TYR H 825 " --> pdb=" O ARG H 782 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N LYS H 784 " --> pdb=" O TYR H 825 " (cutoff:3.500A) removed outlier: 8.570A pdb=" N ILE H 827 " --> pdb=" O LYS H 784 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N TYR H 786 " --> pdb=" O ILE H 827 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'H' and resid 741 through 743 removed outlier: 6.692A pdb=" N VAL H 742 " --> pdb=" O ARG H 773 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL H 772 " --> pdb=" O MET H 705 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N MET H 848 " --> pdb=" O HIS H 706 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ASP H 708 " --> pdb=" O TYR H 846 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N TYR H 846 " --> pdb=" O ASP H 708 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'H' and resid 801 through 803 removed outlier: 3.554A pdb=" N THR H 814 " --> pdb=" O ASP H 803 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'L' and resid 26 through 28 removed outlier: 3.703A pdb=" N VAL L 272 " --> pdb=" O GLN L 26 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN L 28 " --> pdb=" O VAL L 272 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N LEU L 6 " --> pdb=" O SER L 273 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N MET L 5 " --> pdb=" O ALA L 284 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N PHE L 286 " --> pdb=" O MET L 5 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU L 7 " --> pdb=" O PHE L 286 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'L' and resid 152 through 153 removed outlier: 6.525A pdb=" N VAL L 133 " --> pdb=" O ILE L 163 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'E' and resid 25 through 26 removed outlier: 7.376A pdb=" N THR E 299 " --> pdb=" O THR E 587 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'E' and resid 82 through 83 Processing sheet with id=AG6, first strand: chain 'E' and resid 166 through 167 removed outlier: 8.165A pdb=" N PHE E 90 " --> pdb=" O GLU E 167 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU E 102 " --> pdb=" O ILE E 93 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'E' and resid 150 through 153 Processing sheet with id=AG8, first strand: chain 'E' and resid 193 through 196 Processing sheet with id=AG9, first strand: chain 'E' and resid 263 through 265 removed outlier: 6.084A pdb=" N ILE E 264 " --> pdb=" O MET E 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG9 Processing sheet with id=AH1, first strand: chain 'E' and resid 312 through 313 removed outlier: 3.836A pdb=" N ILE E 312 " --> pdb=" O ILE E 326 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'E' and resid 353 through 357 Processing sheet with id=AH3, first strand: chain 'E' and resid 383 through 384 removed outlier: 3.903A pdb=" N PHE E 387 " --> pdb=" O GLY E 384 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'E' and resid 416 through 417 removed outlier: 3.581A pdb=" N ILE E 429 " --> pdb=" O TYR E 434 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N TYR E 434 " --> pdb=" O ILE E 429 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'E' and resid 457 through 459 Processing sheet with id=AH6, first strand: chain 'E' and resid 699 through 700 removed outlier: 5.855A pdb=" N THR E 780 " --> pdb=" O THR E 821 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE E 823 " --> pdb=" O THR E 780 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARG E 782 " --> pdb=" O ILE E 823 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N TYR E 825 " --> pdb=" O ARG E 782 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N LYS E 784 " --> pdb=" O TYR E 825 " (cutoff:3.500A) removed outlier: 8.324A pdb=" N ILE E 827 " --> pdb=" O LYS E 784 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N TYR E 786 " --> pdb=" O ILE E 827 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR E 728 " --> pdb=" O LEU E 826 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'E' and resid 741 through 743 removed outlier: 4.561A pdb=" N VAL E 703 " --> pdb=" O PHE E 774 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N MET E 848 " --> pdb=" O HIS E 706 " (cutoff:3.500A) removed outlier: 6.698A pdb=" N ASP E 708 " --> pdb=" O TYR E 846 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N TYR E 846 " --> pdb=" O ASP E 708 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'E' and resid 800 through 807 removed outlier: 3.520A pdb=" N ARG E 807 " --> pdb=" O LEU E 810 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ALA E 813 " --> pdb=" O VAL J 254 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N VAL J 254 " --> pdb=" O ALA E 813 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'I' and resid 17 through 19 Processing sheet with id=AI1, first strand: chain 'I' and resid 82 through 83 Processing sheet with id=AI2, first strand: chain 'I' and resid 166 through 167 removed outlier: 7.164A pdb=" N PHE I 90 " --> pdb=" O GLU I 167 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'I' and resid 150 through 153 Processing sheet with id=AI4, first strand: chain 'I' and resid 203 through 207 Processing sheet with id=AI5, first strand: chain 'I' and resid 263 through 266 removed outlier: 3.896A pdb=" N MET I 884 " --> pdb=" O ILE I 264 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL I 266 " --> pdb=" O MET I 884 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'I' and resid 353 through 357 removed outlier: 5.991A pdb=" N ILE I 354 " --> pdb=" O LEU I 569 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N VAL I 571 " --> pdb=" O ILE I 354 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ASP I 356 " --> pdb=" O VAL I 571 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'I' and resid 416 through 418 Processing sheet with id=AI8, first strand: chain 'I' and resid 457 through 458 Processing sheet with id=AI9, first strand: chain 'I' and resid 699 through 700 removed outlier: 3.612A pdb=" N THR I 700 " --> pdb=" O ARG I 779 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG I 779 " --> pdb=" O THR I 700 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N THR I 780 " --> pdb=" O THR I 821 " (cutoff:3.500A) removed outlier: 7.550A pdb=" N ILE I 823 " --> pdb=" O THR I 780 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ARG I 782 " --> pdb=" O ILE I 823 " (cutoff:3.500A) removed outlier: 8.144A pdb=" N TYR I 825 " --> pdb=" O ARG I 782 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N LYS I 784 " --> pdb=" O TYR I 825 " (cutoff:3.500A) removed outlier: 8.569A pdb=" N ILE I 827 " --> pdb=" O LYS I 784 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N TYR I 786 " --> pdb=" O ILE I 827 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'I' and resid 741 through 743 removed outlier: 6.693A pdb=" N VAL I 742 " --> pdb=" O ARG I 773 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL I 772 " --> pdb=" O MET I 705 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N MET I 848 " --> pdb=" O HIS I 706 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ASP I 708 " --> pdb=" O TYR I 846 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N TYR I 846 " --> pdb=" O ASP I 708 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'I' and resid 801 through 803 removed outlier: 3.554A pdb=" N THR I 814 " --> pdb=" O ASP I 803 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'M' and resid 26 through 28 removed outlier: 3.703A pdb=" N VAL M 272 " --> pdb=" O GLN M 26 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN M 28 " --> pdb=" O VAL M 272 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU M 6 " --> pdb=" O SER M 273 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N MET M 5 " --> pdb=" O ALA M 284 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N PHE M 286 " --> pdb=" O MET M 5 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU M 7 " --> pdb=" O PHE M 286 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'M' and resid 152 through 153 removed outlier: 6.524A pdb=" N VAL M 133 " --> pdb=" O ILE M 163 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'F' and resid 25 through 26 removed outlier: 7.375A pdb=" N THR F 299 " --> pdb=" O THR F 587 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'F' and resid 82 through 83 Processing sheet with id=AJ7, first strand: chain 'F' and resid 166 through 167 removed outlier: 8.164A pdb=" N PHE F 90 " --> pdb=" O GLU F 167 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU F 102 " --> pdb=" O ILE F 93 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'F' and resid 150 through 153 Processing sheet with id=AJ9, first strand: chain 'F' and resid 193 through 196 Processing sheet with id=AK1, first strand: chain 'F' and resid 263 through 265 removed outlier: 6.084A pdb=" N ILE F 264 " --> pdb=" O MET F 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK1 Processing sheet with id=AK2, first strand: chain 'F' and resid 312 through 313 removed outlier: 3.835A pdb=" N ILE F 312 " --> pdb=" O ILE F 326 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'F' and resid 353 through 357 Processing sheet with id=AK4, first strand: chain 'F' and resid 383 through 384 removed outlier: 3.903A pdb=" N PHE F 387 " --> pdb=" O GLY F 384 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'F' and resid 416 through 417 removed outlier: 3.581A pdb=" N ILE F 429 " --> pdb=" O TYR F 434 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N TYR F 434 " --> pdb=" O ILE F 429 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'F' and resid 457 through 459 Processing sheet with id=AK7, first strand: chain 'F' and resid 699 through 700 removed outlier: 5.856A pdb=" N THR F 780 " --> pdb=" O THR F 821 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE F 823 " --> pdb=" O THR F 780 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N ARG F 782 " --> pdb=" O ILE F 823 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N TYR F 825 " --> pdb=" O ARG F 782 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N LYS F 784 " --> pdb=" O TYR F 825 " (cutoff:3.500A) removed outlier: 8.324A pdb=" N ILE F 827 " --> pdb=" O LYS F 784 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N TYR F 786 " --> pdb=" O ILE F 827 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR F 728 " --> pdb=" O LEU F 826 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'F' and resid 741 through 743 removed outlier: 4.561A pdb=" N VAL F 703 " --> pdb=" O PHE F 774 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N MET F 848 " --> pdb=" O HIS F 706 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N ASP F 708 " --> pdb=" O TYR F 846 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N TYR F 846 " --> pdb=" O ASP F 708 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'F' and resid 800 through 807 removed outlier: 3.520A pdb=" N ARG F 807 " --> pdb=" O LEU F 810 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ALA F 813 " --> pdb=" O VAL K 254 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N VAL K 254 " --> pdb=" O ALA F 813 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'J' and resid 17 through 19 Processing sheet with id=AL2, first strand: chain 'J' and resid 82 through 83 Processing sheet with id=AL3, first strand: chain 'J' and resid 166 through 167 removed outlier: 7.165A pdb=" N PHE J 90 " --> pdb=" O GLU J 167 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'J' and resid 150 through 153 Processing sheet with id=AL5, first strand: chain 'J' and resid 203 through 207 Processing sheet with id=AL6, first strand: chain 'J' and resid 263 through 266 removed outlier: 3.897A pdb=" N MET J 884 " --> pdb=" O ILE J 264 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL J 266 " --> pdb=" O MET J 884 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'J' and resid 353 through 357 removed outlier: 5.991A pdb=" N ILE J 354 " --> pdb=" O LEU J 569 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N VAL J 571 " --> pdb=" O ILE J 354 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N ASP J 356 " --> pdb=" O VAL J 571 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL7 Processing sheet with id=AL8, first strand: chain 'J' and resid 416 through 418 Processing sheet with id=AL9, first strand: chain 'J' and resid 457 through 458 Processing sheet with id=AM1, first strand: chain 'J' and resid 699 through 700 removed outlier: 3.611A pdb=" N THR J 700 " --> pdb=" O ARG J 779 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG J 779 " --> pdb=" O THR J 700 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N THR J 780 " --> pdb=" O THR J 821 " (cutoff:3.500A) removed outlier: 7.551A pdb=" N ILE J 823 " --> pdb=" O THR J 780 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N ARG J 782 " --> pdb=" O ILE J 823 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N TYR J 825 " --> pdb=" O ARG J 782 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N LYS J 784 " --> pdb=" O TYR J 825 " (cutoff:3.500A) removed outlier: 8.569A pdb=" N ILE J 827 " --> pdb=" O LYS J 784 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N TYR J 786 " --> pdb=" O ILE J 827 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'J' and resid 741 through 743 removed outlier: 6.692A pdb=" N VAL J 742 " --> pdb=" O ARG J 773 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL J 772 " --> pdb=" O MET J 705 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N MET J 848 " --> pdb=" O HIS J 706 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ASP J 708 " --> pdb=" O TYR J 846 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR J 846 " --> pdb=" O ASP J 708 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'J' and resid 801 through 803 removed outlier: 3.555A pdb=" N THR J 814 " --> pdb=" O ASP J 803 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'N' and resid 26 through 28 removed outlier: 3.704A pdb=" N VAL N 272 " --> pdb=" O GLN N 26 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN N 28 " --> pdb=" O VAL N 272 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N LEU N 6 " --> pdb=" O SER N 273 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N MET N 5 " --> pdb=" O ALA N 284 " (cutoff:3.500A) removed outlier: 7.569A pdb=" N PHE N 286 " --> pdb=" O MET N 5 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU N 7 " --> pdb=" O PHE N 286 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'N' and resid 152 through 153 removed outlier: 6.524A pdb=" N VAL N 133 " --> pdb=" O ILE N 163 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'G' and resid 25 through 26 removed outlier: 7.376A pdb=" N THR G 299 " --> pdb=" O THR G 587 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'G' and resid 82 through 83 Processing sheet with id=AM8, first strand: chain 'G' and resid 166 through 167 removed outlier: 8.165A pdb=" N PHE G 90 " --> pdb=" O GLU G 167 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU G 102 " --> pdb=" O ILE G 93 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'G' and resid 150 through 153 Processing sheet with id=AN1, first strand: chain 'G' and resid 193 through 196 Processing sheet with id=AN2, first strand: chain 'G' and resid 263 through 265 removed outlier: 6.084A pdb=" N ILE G 264 " --> pdb=" O MET G 884 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN2 Processing sheet with id=AN3, first strand: chain 'G' and resid 312 through 313 removed outlier: 3.835A pdb=" N ILE G 312 " --> pdb=" O ILE G 326 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'G' and resid 353 through 357 Processing sheet with id=AN5, first strand: chain 'G' and resid 383 through 384 removed outlier: 3.904A pdb=" N PHE G 387 " --> pdb=" O GLY G 384 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'G' and resid 416 through 417 removed outlier: 3.582A pdb=" N ILE G 429 " --> pdb=" O TYR G 434 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N TYR G 434 " --> pdb=" O ILE G 429 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'G' and resid 457 through 459 Processing sheet with id=AN8, first strand: chain 'G' and resid 699 through 700 removed outlier: 5.855A pdb=" N THR G 780 " --> pdb=" O THR G 821 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ILE G 823 " --> pdb=" O THR G 780 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N ARG G 782 " --> pdb=" O ILE G 823 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N TYR G 825 " --> pdb=" O ARG G 782 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N LYS G 784 " --> pdb=" O TYR G 825 " (cutoff:3.500A) removed outlier: 8.323A pdb=" N ILE G 827 " --> pdb=" O LYS G 784 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N TYR G 786 " --> pdb=" O ILE G 827 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR G 728 " --> pdb=" O LEU G 826 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'G' and resid 741 through 743 removed outlier: 6.633A pdb=" N VAL G 742 " --> pdb=" O ARG G 773 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N VAL G 703 " --> pdb=" O PHE G 774 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N MET G 848 " --> pdb=" O HIS G 706 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ASP G 708 " --> pdb=" O TYR G 846 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N TYR G 846 " --> pdb=" O ASP G 708 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'K' and resid 17 through 19 Processing sheet with id=AO2, first strand: chain 'K' and resid 82 through 83 Processing sheet with id=AO3, first strand: chain 'K' and resid 166 through 167 removed outlier: 7.164A pdb=" N PHE K 90 " --> pdb=" O GLU K 167 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'K' and resid 150 through 153 Processing sheet with id=AO5, first strand: chain 'K' and resid 203 through 207 Processing sheet with id=AO6, first strand: chain 'K' and resid 263 through 266 removed outlier: 3.897A pdb=" N MET K 884 " --> pdb=" O ILE K 264 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL K 266 " --> pdb=" O MET K 884 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'K' and resid 353 through 357 removed outlier: 5.991A pdb=" N ILE K 354 " --> pdb=" O LEU K 569 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N VAL K 571 " --> pdb=" O ILE K 354 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ASP K 356 " --> pdb=" O VAL K 571 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO7 Processing sheet with id=AO8, first strand: chain 'K' and resid 416 through 418 Processing sheet with id=AO9, first strand: chain 'K' and resid 457 through 458 Processing sheet with id=AP1, first strand: chain 'K' and resid 699 through 700 removed outlier: 3.612A pdb=" N THR K 700 " --> pdb=" O ARG K 779 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG K 779 " --> pdb=" O THR K 700 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N THR K 780 " --> pdb=" O THR K 821 " (cutoff:3.500A) removed outlier: 7.550A pdb=" N ILE K 823 " --> pdb=" O THR K 780 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ARG K 782 " --> pdb=" O ILE K 823 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N TYR K 825 " --> pdb=" O ARG K 782 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N LYS K 784 " --> pdb=" O TYR K 825 " (cutoff:3.500A) removed outlier: 8.569A pdb=" N ILE K 827 " --> pdb=" O LYS K 784 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N TYR K 786 " --> pdb=" O ILE K 827 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'K' and resid 741 through 743 removed outlier: 6.692A pdb=" N VAL K 742 " --> pdb=" O ARG K 773 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL K 772 " --> pdb=" O MET K 705 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N MET K 848 " --> pdb=" O HIS K 706 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ASP K 708 " --> pdb=" O TYR K 846 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N TYR K 846 " --> pdb=" O ASP K 708 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'K' and resid 801 through 803 removed outlier: 3.553A pdb=" N THR K 814 " --> pdb=" O ASP K 803 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'O' and resid 26 through 28 removed outlier: 3.704A pdb=" N VAL O 272 " --> pdb=" O GLN O 26 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN O 28 " --> pdb=" O VAL O 272 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU O 6 " --> pdb=" O SER O 273 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N MET O 5 " --> pdb=" O ALA O 284 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N PHE O 286 " --> pdb=" O MET O 5 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N LEU O 7 " --> pdb=" O PHE O 286 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'O' and resid 152 through 153 removed outlier: 6.524A pdb=" N VAL O 133 " --> pdb=" O ILE O 163 " (cutoff:3.500A) 3286 hydrogen bonds defined for protein. 9387 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: 35.38 Time building geometry restraints manager: 16.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 19824 1.33 - 1.45: 14057 1.45 - 1.57: 44054 1.57 - 1.69: 0 1.69 - 1.81: 810 Bond restraints: 78745 Sorted by residual: bond pdb=" N ARG G 789 " pdb=" CA ARG G 789 " ideal model delta sigma weight residual 1.453 1.488 -0.034 1.16e-02 7.43e+03 8.83e+00 bond pdb=" N ARG D 789 " pdb=" CA ARG D 789 " ideal model delta sigma weight residual 1.453 1.488 -0.034 1.16e-02 7.43e+03 8.74e+00 bond pdb=" N ARG C 257 " pdb=" CA ARG C 257 " ideal model delta sigma weight residual 1.454 1.491 -0.037 1.27e-02 6.20e+03 8.42e+00 bond pdb=" N ARG F 789 " pdb=" CA ARG F 789 " ideal model delta sigma weight residual 1.453 1.487 -0.033 1.16e-02 7.43e+03 8.34e+00 bond pdb=" N ARG M 257 " pdb=" CA ARG M 257 " ideal model delta sigma weight residual 1.454 1.491 -0.037 1.27e-02 6.20e+03 8.30e+00 ... (remaining 78740 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.74: 104925 1.74 - 3.47: 1578 3.47 - 5.21: 245 5.21 - 6.95: 27 6.95 - 8.69: 5 Bond angle restraints: 106780 Sorted by residual: angle pdb=" N LEU H 890 " pdb=" CA LEU H 890 " pdb=" C LEU H 890 " ideal model delta sigma weight residual 113.02 108.25 4.77 1.20e+00 6.94e-01 1.58e+01 angle pdb=" N THR J 894 " pdb=" CA THR J 894 " pdb=" C THR J 894 " ideal model delta sigma weight residual 112.88 107.83 5.05 1.29e+00 6.01e-01 1.53e+01 angle pdb=" N ILE I 853 " pdb=" CA ILE I 853 " pdb=" C ILE I 853 " ideal model delta sigma weight residual 113.47 109.53 3.94 1.01e+00 9.80e-01 1.52e+01 angle pdb=" N ILE J 853 " pdb=" CA ILE J 853 " pdb=" C ILE J 853 " ideal model delta sigma weight residual 113.47 109.55 3.92 1.01e+00 9.80e-01 1.50e+01 angle pdb=" N ILE K 853 " pdb=" CA ILE K 853 " pdb=" C ILE K 853 " ideal model delta sigma weight residual 113.47 109.56 3.91 1.01e+00 9.80e-01 1.50e+01 ... (remaining 106775 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.86: 43785 17.86 - 35.71: 3284 35.71 - 53.57: 554 53.57 - 71.42: 118 71.42 - 89.28: 79 Dihedral angle restraints: 47820 sinusoidal: 19690 harmonic: 28130 Sorted by residual: dihedral pdb=" CD ARG G 789 " pdb=" NE ARG G 789 " pdb=" CZ ARG G 789 " pdb=" NH1 ARG G 789 " ideal model delta sinusoidal sigma weight residual 0.00 67.91 -67.91 1 1.00e+01 1.00e-02 5.99e+01 dihedral pdb=" CD ARG D 789 " pdb=" NE ARG D 789 " pdb=" CZ ARG D 789 " pdb=" NH1 ARG D 789 " ideal model delta sinusoidal sigma weight residual 0.00 -48.00 48.00 1 1.00e+01 1.00e-02 3.18e+01 dihedral pdb=" CD ARG A 789 " pdb=" NE ARG A 789 " pdb=" CZ ARG A 789 " pdb=" NH1 ARG A 789 " ideal model delta sinusoidal sigma weight residual 0.00 -44.15 44.15 1 1.00e+01 1.00e-02 2.71e+01 ... (remaining 47817 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 9220 0.046 - 0.092: 2051 0.092 - 0.138: 664 0.138 - 0.185: 33 0.185 - 0.231: 7 Chirality restraints: 11975 Sorted by residual: chirality pdb=" CA LYS H 895 " pdb=" N LYS H 895 " pdb=" C LYS H 895 " pdb=" CB LYS H 895 " both_signs ideal model delta sigma weight residual False 2.51 2.74 -0.23 2.00e-01 2.50e+01 1.33e+00 chirality pdb=" CA ILE J 886 " pdb=" N ILE J 886 " pdb=" C ILE J 886 " pdb=" CB ILE J 886 " both_signs ideal model delta sigma weight residual False 2.43 2.64 -0.20 2.00e-01 2.50e+01 1.03e+00 chirality pdb=" CA ILE B 886 " pdb=" N ILE B 886 " pdb=" C ILE B 886 " pdb=" CB ILE B 886 " both_signs ideal model delta sigma weight residual False 2.43 2.63 -0.20 2.00e-01 2.50e+01 1.01e+00 ... (remaining 11972 not shown) Planarity restraints: 13815 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG G 789 " -1.014 9.50e-02 1.11e+02 4.55e-01 1.25e+02 pdb=" NE ARG G 789 " 0.061 2.00e-02 2.50e+03 pdb=" CZ ARG G 789 " 0.011 2.00e-02 2.50e+03 pdb=" NH1 ARG G 789 " -0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG G 789 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG D 789 " 0.811 9.50e-02 1.11e+02 3.64e-01 8.04e+01 pdb=" NE ARG D 789 " -0.048 2.00e-02 2.50e+03 pdb=" CZ ARG D 789 " -0.010 2.00e-02 2.50e+03 pdb=" NH1 ARG D 789 " -0.002 2.00e-02 2.50e+03 pdb=" NH2 ARG D 789 " 0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 789 " 0.759 9.50e-02 1.11e+02 3.40e-01 7.05e+01 pdb=" NE ARG A 789 " -0.045 2.00e-02 2.50e+03 pdb=" CZ ARG A 789 " -0.009 2.00e-02 2.50e+03 pdb=" NH1 ARG A 789 " -0.003 2.00e-02 2.50e+03 pdb=" NH2 ARG A 789 " 0.023 2.00e-02 2.50e+03 ... (remaining 13812 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 6370 2.74 - 3.28: 77598 3.28 - 3.82: 123224 3.82 - 4.36: 138470 4.36 - 4.90: 241417 Nonbonded interactions: 587079 Sorted by model distance: nonbonded pdb=" NH2 ARG G 180 " pdb=" O GLY K 809 " model vdw 2.203 3.120 nonbonded pdb=" NH2 ARG D 180 " pdb=" O GLY H 809 " model vdw 2.210 3.120 nonbonded pdb=" NH2 ARG F 180 " pdb=" O GLY J 809 " model vdw 2.212 3.120 nonbonded pdb=" OE2 GLU B 240 " pdb=" CD1 LEU B 896 " model vdw 2.218 3.460 nonbonded pdb=" OD1 ASP G 426 " pdb=" NH2 ARG G 440 " model vdw 2.225 3.120 ... (remaining 587074 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: 0.05 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'B' and (resid 24 through 655 or resid 662 through 892)) selection = (chain 'D' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'E' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'F' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'G' and (resid 24 through 49 or resid 63 through 480 or resid 489 through \ 892)) selection = (chain 'H' and (resid 24 through 655 or resid 662 through 892)) selection = (chain 'I' and (resid 24 through 655 or resid 662 through 892)) selection = (chain 'J' and (resid 24 through 655 or resid 662 through 892)) selection = (chain 'K' and (resid 24 through 655 or resid 662 through 892)) } ncs_group { reference = chain 'C' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' } 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: 2.560 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 2.210 Check model and map are aligned: 0.440 Set scattering table: 0.530 Process input model: 135.140 Find NCS groups from input model: 3.110 Set up NCS constraints: 0.300 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:2.150 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 146.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8070 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 : 0.003 0.059 78745 Z= 0.165 Angle : 0.529 8.687 106780 Z= 0.299 Chirality : 0.043 0.231 11975 Planarity : 0.007 0.455 13815 Dihedral : 13.360 89.280 29630 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 5.60 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.19 % Favored : 97.79 % Rotamer: Outliers : 0.05 % Allowed : 0.26 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.86 (0.09), residues: 9490 helix: 1.79 (0.08), residues: 4075 sheet: -0.21 (0.15), residues: 1080 loop : -0.35 (0.09), residues: 4335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F 637 HIS 0.011 0.001 HIS G 523 PHE 0.034 0.001 PHE G 527 TYR 0.016 0.001 TYR E 786 ARG 0.006 0.000 ARG O 281 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3432 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 3428 time to evaluate : 6.591 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: symmetry clash revert: symmetry clash REVERT: A 44 ARG cc_start: 0.8404 (mtp180) cc_final: 0.7976 (mtm180) REVERT: A 95 MET cc_start: 0.8144 (mtp) cc_final: 0.7823 (mtm) REVERT: A 107 TYR cc_start: 0.9360 (t80) cc_final: 0.8873 (t80) REVERT: A 118 ILE cc_start: 0.8741 (mp) cc_final: 0.8450 (mm) REVERT: A 147 ASP cc_start: 0.8592 (t0) cc_final: 0.8227 (t70) REVERT: A 160 GLU cc_start: 0.8498 (mm-30) cc_final: 0.8069 (mm-30) REVERT: A 172 LEU cc_start: 0.9483 (mt) cc_final: 0.9238 (mt) REVERT: A 190 SER cc_start: 0.8392 (t) cc_final: 0.8154 (p) REVERT: A 254 VAL cc_start: 0.9409 (t) cc_final: 0.9209 (m) REVERT: A 262 ASP cc_start: 0.8664 (p0) cc_final: 0.7988 (p0) REVERT: A 276 GLN cc_start: 0.8125 (tp40) cc_final: 0.7828 (tp40) REVERT: A 356 ASP cc_start: 0.8127 (t70) cc_final: 0.7848 (t0) REVERT: A 499 GLU cc_start: 0.8771 (mm-30) cc_final: 0.8494 (mm-30) REVERT: A 512 GLU cc_start: 0.8447 (mp0) cc_final: 0.8109 (mp0) REVERT: A 536 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7659 (mm-30) REVERT: A 555 ASP cc_start: 0.8473 (t0) cc_final: 0.8162 (t70) REVERT: A 611 LYS cc_start: 0.9249 (ttmt) cc_final: 0.8952 (ttmm) REVERT: A 636 PHE cc_start: 0.7873 (p90) cc_final: 0.7601 (p90) REVERT: A 637 TRP cc_start: 0.8628 (t60) cc_final: 0.8225 (t60) REVERT: A 667 MET cc_start: 0.8844 (mmp) cc_final: 0.8496 (mmp) REVERT: A 686 GLU cc_start: 0.9153 (tp30) cc_final: 0.8870 (tp30) REVERT: A 696 ASP cc_start: 0.8697 (m-30) cc_final: 0.8416 (m-30) REVERT: A 698 MET cc_start: 0.8248 (mtm) cc_final: 0.7478 (mtm) REVERT: A 719 GLU cc_start: 0.9067 (mp0) cc_final: 0.8783 (mp0) REVERT: A 721 PHE cc_start: 0.9294 (t80) cc_final: 0.8929 (t80) REVERT: A 728 TYR cc_start: 0.8420 (t80) cc_final: 0.8078 (t80) REVERT: A 750 ARG cc_start: 0.9147 (mtt180) cc_final: 0.8917 (mmt90) REVERT: A 752 GLN cc_start: 0.8894 (mm-40) cc_final: 0.7998 (tp-100) REVERT: A 759 ARG cc_start: 0.8701 (mtp85) cc_final: 0.8046 (tmt170) REVERT: A 767 ASP cc_start: 0.7910 (m-30) cc_final: 0.7677 (m-30) REVERT: A 768 ASP cc_start: 0.8868 (m-30) cc_final: 0.8449 (t0) REVERT: A 771 TRP cc_start: 0.8686 (m100) cc_final: 0.8256 (m-90) REVERT: A 848 MET cc_start: 0.8718 (mmp) cc_final: 0.8319 (mmm) REVERT: A 861 VAL cc_start: 0.8814 (m) cc_final: 0.8597 (p) REVERT: A 885 ASP cc_start: 0.8244 (t0) cc_final: 0.8029 (t70) REVERT: B 77 GLU cc_start: 0.8370 (mm-30) cc_final: 0.8109 (mm-30) REVERT: B 79 VAL cc_start: 0.9522 (m) cc_final: 0.9047 (p) REVERT: B 100 ARG cc_start: 0.8469 (ptp-170) cc_final: 0.8134 (ptp-170) REVERT: B 109 GLU cc_start: 0.9104 (tp30) cc_final: 0.8646 (tp30) REVERT: B 111 MET cc_start: 0.9122 (tpt) cc_final: 0.8662 (tpt) REVERT: B 128 SER cc_start: 0.8980 (t) cc_final: 0.8752 (p) REVERT: B 133 LYS cc_start: 0.9143 (mttm) cc_final: 0.8904 (mttp) REVERT: B 169 LYS cc_start: 0.9449 (mmtm) cc_final: 0.9170 (mmmm) REVERT: B 171 VAL cc_start: 0.9597 (t) cc_final: 0.9301 (p) REVERT: B 209 CYS cc_start: 0.8497 (t) cc_final: 0.8150 (t) REVERT: B 221 GLN cc_start: 0.9355 (tp40) cc_final: 0.9071 (tp-100) REVERT: B 267 LEU cc_start: 0.9281 (tp) cc_final: 0.8896 (tp) REVERT: B 316 GLN cc_start: 0.9037 (mp10) cc_final: 0.8615 (mp10) REVERT: B 339 ASP cc_start: 0.8389 (m-30) cc_final: 0.7989 (m-30) REVERT: B 343 ILE cc_start: 0.9533 (mt) cc_final: 0.9196 (mm) REVERT: B 357 LEU cc_start: 0.9082 (mt) cc_final: 0.8775 (mt) REVERT: B 371 MET cc_start: 0.8471 (mmt) cc_final: 0.8270 (mmm) REVERT: B 394 MET cc_start: 0.8128 (ttt) cc_final: 0.7858 (ttt) REVERT: B 426 ASP cc_start: 0.8060 (t0) cc_final: 0.7671 (t0) REVERT: B 461 GLU cc_start: 0.8362 (pp20) cc_final: 0.8029 (pm20) REVERT: B 473 ARG cc_start: 0.8570 (mtm110) cc_final: 0.8268 (mtm110) REVERT: B 536 GLU cc_start: 0.7999 (mm-30) cc_final: 0.7617 (tp30) REVERT: B 603 TYR cc_start: 0.8610 (t80) cc_final: 0.8318 (t80) REVERT: B 611 LYS cc_start: 0.9155 (ttmt) cc_final: 0.8864 (ttmt) REVERT: B 641 LEU cc_start: 0.9173 (tp) cc_final: 0.8958 (tp) REVERT: B 680 LYS cc_start: 0.9228 (mtmt) cc_final: 0.8963 (mmmt) REVERT: B 700 THR cc_start: 0.8963 (m) cc_final: 0.8669 (t) REVERT: B 701 ASP cc_start: 0.8474 (p0) cc_final: 0.8215 (p0) REVERT: B 711 PRO cc_start: 0.8330 (Cg_exo) cc_final: 0.8123 (Cg_endo) REVERT: B 723 GLN cc_start: 0.8950 (mm110) cc_final: 0.8561 (tp40) REVERT: B 728 TYR cc_start: 0.8864 (t80) cc_final: 0.8649 (t80) REVERT: B 759 ARG cc_start: 0.8910 (mmm-85) cc_final: 0.7501 (ttt180) REVERT: B 848 MET cc_start: 0.8660 (mmm) cc_final: 0.8243 (mmm) REVERT: B 850 LYS cc_start: 0.8678 (mmtp) cc_final: 0.8476 (mmtt) REVERT: B 853 ILE cc_start: 0.9272 (tt) cc_final: 0.8498 (tp) REVERT: B 890 LEU cc_start: 0.9122 (mt) cc_final: 0.8882 (mt) REVERT: C 6 LEU cc_start: 0.8119 (tt) cc_final: 0.7825 (tt) REVERT: C 16 SER cc_start: 0.8915 (t) cc_final: 0.7987 (p) REVERT: C 20 LEU cc_start: 0.9379 (mm) cc_final: 0.8900 (mm) REVERT: C 21 LYS cc_start: 0.9394 (mtpp) cc_final: 0.9129 (mtmm) REVERT: C 138 GLU cc_start: 0.8839 (tm-30) cc_final: 0.8573 (tm-30) REVERT: C 139 ILE cc_start: 0.9522 (mm) cc_final: 0.9258 (mm) REVERT: C 154 TYR cc_start: 0.8044 (t80) cc_final: 0.7414 (t80) REVERT: C 171 LYS cc_start: 0.9097 (mmmm) cc_final: 0.8767 (mmtt) REVERT: C 185 GLU cc_start: 0.8707 (mm-30) cc_final: 0.8441 (tp30) REVERT: C 191 ARG cc_start: 0.9068 (mmm160) cc_final: 0.8611 (mmm160) REVERT: C 243 MET cc_start: 0.7550 (ptt) cc_final: 0.6165 (tmm) REVERT: C 246 LYS cc_start: 0.8904 (ttpp) cc_final: 0.8655 (tppp) REVERT: C 270 MET cc_start: 0.8166 (mmp) cc_final: 0.7745 (mmp) REVERT: C 286 PHE cc_start: 0.8993 (t80) cc_final: 0.8758 (t80) REVERT: C 295 TRP cc_start: 0.9004 (t-100) cc_final: 0.7742 (t-100) REVERT: C 311 TYR cc_start: 0.9142 (m-80) cc_final: 0.8901 (m-80) REVERT: C 321 GLU cc_start: 0.9174 (mm-30) cc_final: 0.8913 (mm-30) REVERT: C 328 HIS cc_start: 0.8270 (m-70) cc_final: 0.8002 (m-70) REVERT: D 147 ASP cc_start: 0.8584 (t0) cc_final: 0.8222 (t70) REVERT: D 160 GLU cc_start: 0.8262 (mm-30) cc_final: 0.7917 (mt-10) REVERT: D 171 VAL cc_start: 0.9511 (p) cc_final: 0.9220 (m) REVERT: D 172 LEU cc_start: 0.9500 (mt) cc_final: 0.9208 (mt) REVERT: D 182 MET cc_start: 0.9171 (mtp) cc_final: 0.8938 (mtm) REVERT: D 254 VAL cc_start: 0.9395 (t) cc_final: 0.9149 (m) REVERT: D 276 GLN cc_start: 0.8198 (tp40) cc_final: 0.7780 (tp40) REVERT: D 283 ARG cc_start: 0.8411 (mtm110) cc_final: 0.8187 (ptt90) REVERT: D 397 GLN cc_start: 0.8961 (mm110) cc_final: 0.8653 (mm-40) REVERT: D 423 GLU cc_start: 0.7355 (mt-10) cc_final: 0.6973 (mp0) REVERT: D 536 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7503 (mm-30) REVERT: D 555 ASP cc_start: 0.8443 (t0) cc_final: 0.8163 (t70) REVERT: D 608 SER cc_start: 0.9233 (t) cc_final: 0.8957 (p) REVERT: D 611 LYS cc_start: 0.9244 (ttmt) cc_final: 0.8807 (ttmm) REVERT: D 637 TRP cc_start: 0.8898 (t60) cc_final: 0.8566 (t60) REVERT: D 698 MET cc_start: 0.8246 (mtm) cc_final: 0.7428 (mtm) REVERT: D 719 GLU cc_start: 0.9010 (mp0) cc_final: 0.8754 (mp0) REVERT: D 721 PHE cc_start: 0.9359 (t80) cc_final: 0.9049 (t80) REVERT: D 728 TYR cc_start: 0.8206 (t80) cc_final: 0.7739 (t80) REVERT: D 737 GLU cc_start: 0.8346 (pm20) cc_final: 0.7973 (pm20) REVERT: D 750 ARG cc_start: 0.9184 (mtt180) cc_final: 0.8888 (mmt90) REVERT: D 752 GLN cc_start: 0.9188 (mm-40) cc_final: 0.8737 (mm-40) REVERT: D 759 ARG cc_start: 0.8737 (mtp85) cc_final: 0.8060 (ttt180) REVERT: D 768 ASP cc_start: 0.8790 (m-30) cc_final: 0.8422 (t0) REVERT: D 771 TRP cc_start: 0.8841 (m100) cc_final: 0.8455 (m-90) REVERT: D 828 TYR cc_start: 0.8113 (m-80) cc_final: 0.7395 (m-80) REVERT: D 848 MET cc_start: 0.8649 (mmp) cc_final: 0.8312 (mmm) REVERT: D 850 LYS cc_start: 0.8631 (mmtm) cc_final: 0.8385 (mptt) REVERT: D 861 VAL cc_start: 0.8826 (m) cc_final: 0.7891 (p) REVERT: H 78 GLN cc_start: 0.8844 (mt0) cc_final: 0.8567 (mp10) REVERT: H 79 VAL cc_start: 0.9559 (m) cc_final: 0.9346 (p) REVERT: H 109 GLU cc_start: 0.9055 (tp30) cc_final: 0.8687 (tp30) REVERT: H 111 MET cc_start: 0.9000 (tpt) cc_final: 0.8686 (tpt) REVERT: H 114 VAL cc_start: 0.8642 (t) cc_final: 0.8399 (m) REVERT: H 120 GLU cc_start: 0.8343 (pt0) cc_final: 0.8119 (pt0) REVERT: H 160 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7880 (mm-30) REVERT: H 169 LYS cc_start: 0.9436 (mmtm) cc_final: 0.9096 (mmmm) REVERT: H 187 LEU cc_start: 0.9304 (mt) cc_final: 0.8961 (pp) REVERT: H 188 ASP cc_start: 0.8817 (m-30) cc_final: 0.8272 (m-30) REVERT: H 209 CYS cc_start: 0.8540 (t) cc_final: 0.8072 (t) REVERT: H 221 GLN cc_start: 0.9389 (tp40) cc_final: 0.9139 (tm-30) REVERT: H 280 ASP cc_start: 0.8391 (m-30) cc_final: 0.7988 (m-30) REVERT: H 309 ILE cc_start: 0.9016 (pt) cc_final: 0.8566 (mt) REVERT: H 318 ILE cc_start: 0.8933 (mt) cc_final: 0.8694 (mt) REVERT: H 343 ILE cc_start: 0.9519 (mt) cc_final: 0.9240 (mt) REVERT: H 394 MET cc_start: 0.8252 (ttt) cc_final: 0.7976 (ttt) REVERT: H 423 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7546 (tp30) REVERT: H 426 ASP cc_start: 0.7931 (t0) cc_final: 0.7639 (t0) REVERT: H 442 ASP cc_start: 0.7872 (t70) cc_final: 0.7658 (t0) REVERT: H 475 CYS cc_start: 0.9313 (m) cc_final: 0.8810 (m) REVERT: H 524 MET cc_start: 0.9393 (mmt) cc_final: 0.9137 (mmt) REVERT: H 536 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7821 (tm-30) REVERT: H 537 ASP cc_start: 0.8414 (m-30) cc_final: 0.7679 (m-30) REVERT: H 538 LEU cc_start: 0.9174 (mt) cc_final: 0.8973 (mm) REVERT: H 611 LYS cc_start: 0.9191 (ttmt) cc_final: 0.8834 (ttmt) REVERT: H 700 THR cc_start: 0.8987 (m) cc_final: 0.8684 (t) REVERT: H 701 ASP cc_start: 0.8548 (p0) cc_final: 0.8166 (p0) REVERT: H 705 MET cc_start: 0.7873 (ttm) cc_final: 0.7432 (mtt) REVERT: H 709 MET cc_start: 0.7807 (tpp) cc_final: 0.7556 (tpp) REVERT: H 743 GLN cc_start: 0.8813 (mm-40) cc_final: 0.8599 (mm-40) REVERT: H 759 ARG cc_start: 0.9023 (mmm-85) cc_final: 0.7697 (ttt-90) REVERT: H 766 MET cc_start: 0.9007 (mmt) cc_final: 0.8638 (mmm) REVERT: H 834 ASN cc_start: 0.9094 (m-40) cc_final: 0.8590 (m110) REVERT: H 850 LYS cc_start: 0.8643 (mmtp) cc_final: 0.8381 (mmtt) REVERT: H 853 ILE cc_start: 0.9349 (tt) cc_final: 0.8688 (tp) REVERT: H 885 ASP cc_start: 0.8012 (t0) cc_final: 0.7760 (t0) REVERT: H 890 LEU cc_start: 0.9195 (mt) cc_final: 0.8941 (mt) REVERT: L 5 MET cc_start: 0.6280 (mpp) cc_final: 0.6028 (mpp) REVERT: L 6 LEU cc_start: 0.7945 (tt) cc_final: 0.7620 (tt) REVERT: L 16 SER cc_start: 0.8882 (t) cc_final: 0.8123 (p) REVERT: L 20 LEU cc_start: 0.9328 (mm) cc_final: 0.8972 (mm) REVERT: L 21 LYS cc_start: 0.9451 (mtpp) cc_final: 0.9180 (mtmm) REVERT: L 138 GLU cc_start: 0.8945 (tm-30) cc_final: 0.8655 (tm-30) REVERT: L 154 TYR cc_start: 0.8254 (t80) cc_final: 0.7698 (t80) REVERT: L 161 GLN cc_start: 0.7757 (mt0) cc_final: 0.7426 (mt0) REVERT: L 171 LYS cc_start: 0.9004 (mmmm) cc_final: 0.8526 (mptp) REVERT: L 185 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8114 (mm-30) REVERT: L 186 ARG cc_start: 0.8853 (tpp80) cc_final: 0.8649 (tpp80) REVERT: L 191 ARG cc_start: 0.9029 (mmm160) cc_final: 0.8762 (mmm160) REVERT: L 243 MET cc_start: 0.7602 (ptt) cc_final: 0.6669 (tmm) REVERT: L 258 LYS cc_start: 0.8818 (mttt) cc_final: 0.8558 (mmtm) REVERT: L 266 GLU cc_start: 0.7323 (mt-10) cc_final: 0.6923 (mt-10) REVERT: L 286 PHE cc_start: 0.8844 (t80) cc_final: 0.8590 (t80) REVERT: L 295 TRP cc_start: 0.9018 (t-100) cc_final: 0.7460 (t-100) REVERT: L 298 VAL cc_start: 0.8479 (t) cc_final: 0.8252 (m) REVERT: L 319 LYS cc_start: 0.8443 (ttpt) cc_final: 0.8178 (ttpp) REVERT: L 321 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8865 (mm-30) REVERT: L 323 LEU cc_start: 0.9207 (mm) cc_final: 0.8976 (mm) REVERT: L 328 HIS cc_start: 0.8164 (m-70) cc_final: 0.7963 (m-70) REVERT: E 83 VAL cc_start: 0.9306 (m) cc_final: 0.9037 (p) REVERT: E 147 ASP cc_start: 0.8563 (t0) cc_final: 0.8077 (t70) REVERT: E 160 GLU cc_start: 0.8476 (mm-30) cc_final: 0.8260 (mt-10) REVERT: E 172 LEU cc_start: 0.9507 (mt) cc_final: 0.9201 (mt) REVERT: E 182 MET cc_start: 0.9139 (mtp) cc_final: 0.8912 (mtp) REVERT: E 183 ILE cc_start: 0.9200 (mm) cc_final: 0.8883 (tp) REVERT: E 190 SER cc_start: 0.8497 (t) cc_final: 0.8283 (p) REVERT: E 254 VAL cc_start: 0.9416 (t) cc_final: 0.9209 (m) REVERT: E 309 ILE cc_start: 0.8659 (mt) cc_final: 0.8249 (mm) REVERT: E 390 LEU cc_start: 0.8690 (pt) cc_final: 0.8377 (pt) REVERT: E 434 TYR cc_start: 0.8311 (t80) cc_final: 0.8054 (t80) REVERT: E 524 MET cc_start: 0.9204 (mmm) cc_final: 0.8819 (mmt) REVERT: E 536 GLU cc_start: 0.7871 (mm-30) cc_final: 0.7352 (mm-30) REVERT: E 555 ASP cc_start: 0.8399 (t0) cc_final: 0.8061 (t0) REVERT: E 611 LYS cc_start: 0.9228 (ttmt) cc_final: 0.8948 (ttmm) REVERT: E 620 MET cc_start: 0.8989 (ttm) cc_final: 0.8038 (tmm) REVERT: E 628 LEU cc_start: 0.9032 (mt) cc_final: 0.8613 (mm) REVERT: E 636 PHE cc_start: 0.8007 (p90) cc_final: 0.7757 (p90) REVERT: E 637 TRP cc_start: 0.8628 (t60) cc_final: 0.8107 (t60) REVERT: E 674 SER cc_start: 0.9151 (m) cc_final: 0.8833 (t) REVERT: E 704 TYR cc_start: 0.8249 (m-80) cc_final: 0.8021 (m-80) REVERT: E 705 MET cc_start: 0.8286 (ttm) cc_final: 0.8005 (ttp) REVERT: E 719 GLU cc_start: 0.9017 (mp0) cc_final: 0.8701 (mp0) REVERT: E 721 PHE cc_start: 0.9380 (t80) cc_final: 0.9121 (t80) REVERT: E 737 GLU cc_start: 0.8386 (pm20) cc_final: 0.8052 (pm20) REVERT: E 750 ARG cc_start: 0.9257 (mtt180) cc_final: 0.8928 (mtt90) REVERT: E 752 GLN cc_start: 0.9036 (mm-40) cc_final: 0.8793 (mm-40) REVERT: E 759 ARG cc_start: 0.8803 (mtp85) cc_final: 0.8270 (tmt170) REVERT: E 767 ASP cc_start: 0.8101 (m-30) cc_final: 0.7886 (m-30) REVERT: E 771 TRP cc_start: 0.8834 (m100) cc_final: 0.8367 (m-90) REVERT: E 848 MET cc_start: 0.8755 (mmp) cc_final: 0.8439 (mmm) REVERT: E 849 THR cc_start: 0.9431 (m) cc_final: 0.9046 (p) REVERT: E 850 LYS cc_start: 0.8500 (mmtm) cc_final: 0.8184 (mmmt) REVERT: E 861 VAL cc_start: 0.8907 (m) cc_final: 0.8384 (p) REVERT: I 107 TYR cc_start: 0.9322 (t80) cc_final: 0.9036 (t80) REVERT: I 109 GLU cc_start: 0.9138 (tp30) cc_final: 0.8622 (tp30) REVERT: I 111 MET cc_start: 0.9134 (tpt) cc_final: 0.8721 (tpt) REVERT: I 133 LYS cc_start: 0.9205 (mttm) cc_final: 0.8807 (mtmt) REVERT: I 160 GLU cc_start: 0.8252 (mm-30) cc_final: 0.7873 (mm-30) REVERT: I 169 LYS cc_start: 0.9452 (mmtm) cc_final: 0.9120 (mmmm) REVERT: I 183 ILE cc_start: 0.8933 (pt) cc_final: 0.8664 (tt) REVERT: I 209 CYS cc_start: 0.8534 (t) cc_final: 0.8142 (t) REVERT: I 221 GLN cc_start: 0.9331 (tp40) cc_final: 0.9104 (tm-30) REVERT: I 238 TRP cc_start: 0.8744 (t60) cc_final: 0.8384 (t60) REVERT: I 309 ILE cc_start: 0.9002 (pt) cc_final: 0.8596 (mt) REVERT: I 339 ASP cc_start: 0.8442 (m-30) cc_final: 0.8078 (m-30) REVERT: I 357 LEU cc_start: 0.9121 (mt) cc_final: 0.8855 (mt) REVERT: I 358 LYS cc_start: 0.8673 (tptp) cc_final: 0.8465 (tptm) REVERT: I 410 TYR cc_start: 0.8861 (p90) cc_final: 0.8636 (p90) REVERT: I 426 ASP cc_start: 0.8063 (t0) cc_final: 0.7616 (t0) REVERT: I 473 ARG cc_start: 0.8537 (mtm110) cc_final: 0.8335 (mtm110) REVERT: I 522 PHE cc_start: 0.8730 (t80) cc_final: 0.8509 (t80) REVERT: I 532 GLN cc_start: 0.9036 (tp-100) cc_final: 0.8821 (tp40) REVERT: I 536 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7737 (mm-30) REVERT: I 538 LEU cc_start: 0.9259 (mt) cc_final: 0.9054 (mm) REVERT: I 611 LYS cc_start: 0.9137 (ttmt) cc_final: 0.8922 (ttmt) REVERT: I 636 PHE cc_start: 0.9062 (m-10) cc_final: 0.8785 (m-10) REVERT: I 643 ASP cc_start: 0.8586 (t70) cc_final: 0.8044 (t0) REVERT: I 652 MET cc_start: 0.9455 (mmm) cc_final: 0.9095 (mmp) REVERT: I 684 GLU cc_start: 0.8497 (mm-30) cc_final: 0.8295 (mm-30) REVERT: I 696 ASP cc_start: 0.8878 (m-30) cc_final: 0.8631 (m-30) REVERT: I 700 THR cc_start: 0.8987 (m) cc_final: 0.8754 (t) REVERT: I 703 VAL cc_start: 0.8661 (m) cc_final: 0.8434 (p) REVERT: I 758 PHE cc_start: 0.8820 (t80) cc_final: 0.8574 (t80) REVERT: I 759 ARG cc_start: 0.9006 (mmm-85) cc_final: 0.7612 (ttt180) REVERT: I 766 MET cc_start: 0.8966 (mmt) cc_final: 0.8729 (mmt) REVERT: I 834 ASN cc_start: 0.8941 (m-40) cc_final: 0.8603 (m110) REVERT: I 848 MET cc_start: 0.8557 (mmm) cc_final: 0.8224 (mmm) REVERT: I 850 LYS cc_start: 0.8550 (mmtp) cc_final: 0.8286 (mmtt) REVERT: I 860 ARG cc_start: 0.8742 (ptm160) cc_final: 0.8519 (ttt180) REVERT: I 887 THR cc_start: 0.9245 (p) cc_final: 0.8970 (p) REVERT: M 21 LYS cc_start: 0.9415 (mtpp) cc_final: 0.9164 (mtmm) REVERT: M 154 TYR cc_start: 0.8149 (t80) cc_final: 0.7483 (t80) REVERT: M 162 ILE cc_start: 0.8641 (mm) cc_final: 0.8426 (mm) REVERT: M 184 THR cc_start: 0.9305 (t) cc_final: 0.9088 (t) REVERT: M 186 ARG cc_start: 0.9026 (tpp80) cc_final: 0.8812 (tpp80) REVERT: M 191 ARG cc_start: 0.9042 (mmm160) cc_final: 0.8810 (mmm160) REVERT: M 243 MET cc_start: 0.8011 (ptt) cc_final: 0.6877 (tmm) REVERT: M 266 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7054 (mt-10) REVERT: M 295 TRP cc_start: 0.8866 (t-100) cc_final: 0.8235 (t-100) REVERT: M 298 VAL cc_start: 0.8258 (t) cc_final: 0.8014 (m) REVERT: M 321 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8952 (mm-30) REVERT: M 322 PHE cc_start: 0.9524 (t80) cc_final: 0.9321 (t80) REVERT: M 328 HIS cc_start: 0.8161 (m-70) cc_final: 0.7943 (m-70) REVERT: F 44 ARG cc_start: 0.8368 (mtp180) cc_final: 0.8160 (mtm180) REVERT: F 83 VAL cc_start: 0.9337 (m) cc_final: 0.9106 (p) REVERT: F 147 ASP cc_start: 0.8517 (t0) cc_final: 0.8131 (t70) REVERT: F 160 GLU cc_start: 0.8468 (mm-30) cc_final: 0.8130 (mt-10) REVERT: F 167 GLU cc_start: 0.8021 (tp30) cc_final: 0.7777 (tp30) REVERT: F 182 MET cc_start: 0.9181 (mtp) cc_final: 0.8925 (mtp) REVERT: F 190 SER cc_start: 0.8465 (t) cc_final: 0.8257 (p) REVERT: F 209 CYS cc_start: 0.7962 (t) cc_final: 0.7556 (t) REVERT: F 254 VAL cc_start: 0.9350 (t) cc_final: 0.9041 (m) REVERT: F 283 ARG cc_start: 0.8309 (mtm110) cc_final: 0.8011 (ptt90) REVERT: F 320 THR cc_start: 0.7365 (t) cc_final: 0.6963 (p) REVERT: F 356 ASP cc_start: 0.8252 (t70) cc_final: 0.8045 (t0) REVERT: F 399 ASP cc_start: 0.8741 (m-30) cc_final: 0.8475 (m-30) REVERT: F 407 LEU cc_start: 0.8154 (mp) cc_final: 0.7852 (mt) REVERT: F 434 TYR cc_start: 0.8205 (t80) cc_final: 0.7947 (t80) REVERT: F 536 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7614 (mm-30) REVERT: F 537 ASP cc_start: 0.8662 (m-30) cc_final: 0.8359 (m-30) REVERT: F 555 ASP cc_start: 0.8422 (t0) cc_final: 0.8150 (t70) REVERT: F 611 LYS cc_start: 0.9160 (ttmt) cc_final: 0.8796 (ttmm) REVERT: F 637 TRP cc_start: 0.8515 (t60) cc_final: 0.8132 (t60) REVERT: F 674 SER cc_start: 0.9150 (m) cc_final: 0.8899 (t) REVERT: F 719 GLU cc_start: 0.8985 (mp0) cc_final: 0.8720 (mp0) REVERT: F 721 PHE cc_start: 0.9363 (t80) cc_final: 0.8868 (t80) REVERT: F 737 GLU cc_start: 0.8536 (pm20) cc_final: 0.8262 (pm20) REVERT: F 750 ARG cc_start: 0.9278 (mtt180) cc_final: 0.8920 (mtt90) REVERT: F 759 ARG cc_start: 0.8735 (mtp85) cc_final: 0.8132 (tmt170) REVERT: F 767 ASP cc_start: 0.7868 (m-30) cc_final: 0.7459 (m-30) REVERT: F 768 ASP cc_start: 0.8827 (m-30) cc_final: 0.8452 (t0) REVERT: F 771 TRP cc_start: 0.8673 (m100) cc_final: 0.8422 (m-90) REVERT: F 817 TYR cc_start: 0.8576 (m-10) cc_final: 0.8360 (m-80) REVERT: F 847 THR cc_start: 0.9034 (p) cc_final: 0.8555 (m) REVERT: F 849 THR cc_start: 0.9390 (m) cc_final: 0.9099 (m) REVERT: F 861 VAL cc_start: 0.8969 (m) cc_final: 0.8405 (p) REVERT: F 888 GLN cc_start: 0.8947 (mt0) cc_final: 0.8636 (mt0) REVERT: J 77 GLU cc_start: 0.8540 (mm-30) cc_final: 0.8279 (mm-30) REVERT: J 100 ARG cc_start: 0.8391 (ptp-170) cc_final: 0.7956 (ptp-170) REVERT: J 109 GLU cc_start: 0.8980 (tp30) cc_final: 0.8531 (tp30) REVERT: J 133 LYS cc_start: 0.9160 (mttm) cc_final: 0.8846 (mtmt) REVERT: J 167 GLU cc_start: 0.7424 (pp20) cc_final: 0.7112 (tm-30) REVERT: J 169 LYS cc_start: 0.9417 (mmtm) cc_final: 0.9079 (mmmm) REVERT: J 209 CYS cc_start: 0.8423 (t) cc_final: 0.8031 (t) REVERT: J 271 LEU cc_start: 0.8444 (tp) cc_final: 0.8192 (tp) REVERT: J 339 ASP cc_start: 0.8386 (m-30) cc_final: 0.8074 (m-30) REVERT: J 356 ASP cc_start: 0.8278 (t0) cc_final: 0.8050 (t70) REVERT: J 357 LEU cc_start: 0.9139 (mt) cc_final: 0.8600 (mt) REVERT: J 371 MET cc_start: 0.8354 (mmt) cc_final: 0.8022 (mmm) REVERT: J 375 VAL cc_start: 0.8687 (t) cc_final: 0.8415 (t) REVERT: J 423 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7549 (tp30) REVERT: J 426 ASP cc_start: 0.8035 (t0) cc_final: 0.7491 (t0) REVERT: J 442 ASP cc_start: 0.7615 (t70) cc_final: 0.7335 (t70) REVERT: J 525 VAL cc_start: 0.8864 (t) cc_final: 0.8649 (p) REVERT: J 536 GLU cc_start: 0.7938 (mm-30) cc_final: 0.7235 (tm-30) REVERT: J 611 LYS cc_start: 0.9166 (ttmt) cc_final: 0.8864 (ttmt) REVERT: J 643 ASP cc_start: 0.8611 (t70) cc_final: 0.7898 (t0) REVERT: J 680 LYS cc_start: 0.9242 (mtmt) cc_final: 0.8990 (mmmt) REVERT: J 700 THR cc_start: 0.9085 (m) cc_final: 0.8738 (t) REVERT: J 701 ASP cc_start: 0.8556 (p0) cc_final: 0.8073 (p0) REVERT: J 709 MET cc_start: 0.7881 (tpp) cc_final: 0.7663 (tpp) REVERT: J 728 TYR cc_start: 0.8947 (t80) cc_final: 0.8639 (t80) REVERT: J 759 ARG cc_start: 0.8888 (mmm-85) cc_final: 0.7418 (ttt-90) REVERT: J 765 ILE cc_start: 0.9390 (tp) cc_final: 0.9048 (tp) REVERT: J 766 MET cc_start: 0.8969 (mmt) cc_final: 0.8606 (mmp) REVERT: J 780 THR cc_start: 0.8509 (m) cc_final: 0.8024 (t) REVERT: J 834 ASN cc_start: 0.8927 (m-40) cc_final: 0.8667 (m110) REVERT: J 848 MET cc_start: 0.8592 (mmm) cc_final: 0.8279 (mmm) REVERT: J 850 LYS cc_start: 0.8569 (mmtp) cc_final: 0.8316 (mmtt) REVERT: J 853 ILE cc_start: 0.9334 (tt) cc_final: 0.8985 (tt) REVERT: J 860 ARG cc_start: 0.8680 (ptm160) cc_final: 0.8397 (ttm170) REVERT: J 887 THR cc_start: 0.9174 (p) cc_final: 0.8744 (p) REVERT: N 6 LEU cc_start: 0.8063 (tt) cc_final: 0.7786 (tt) REVERT: N 16 SER cc_start: 0.8843 (t) cc_final: 0.8388 (p) REVERT: N 20 LEU cc_start: 0.9333 (mm) cc_final: 0.9074 (mm) REVERT: N 21 LYS cc_start: 0.9409 (mtpp) cc_final: 0.9131 (mtmm) REVERT: N 138 GLU cc_start: 0.8953 (tm-30) cc_final: 0.8596 (tm-30) REVERT: N 139 ILE cc_start: 0.9501 (mm) cc_final: 0.9162 (mm) REVERT: N 161 GLN cc_start: 0.7577 (mt0) cc_final: 0.7267 (mt0) REVERT: N 191 ARG cc_start: 0.8983 (mmm160) cc_final: 0.8413 (mmm160) REVERT: N 243 MET cc_start: 0.7490 (ptt) cc_final: 0.7197 (tmm) REVERT: N 246 LYS cc_start: 0.9051 (ttpp) cc_final: 0.8799 (tppp) REVERT: N 257 ARG cc_start: 0.7411 (ttm-80) cc_final: 0.7196 (ttm-80) REVERT: N 270 MET cc_start: 0.8121 (mmp) cc_final: 0.7718 (mmp) REVERT: N 286 PHE cc_start: 0.8891 (t80) cc_final: 0.8674 (t80) REVERT: N 295 TRP cc_start: 0.9064 (t-100) cc_final: 0.7929 (t-100) REVERT: N 321 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8947 (mm-30) REVERT: G 83 VAL cc_start: 0.9329 (m) cc_final: 0.9123 (p) REVERT: G 95 MET cc_start: 0.8222 (mtp) cc_final: 0.7957 (mtp) REVERT: G 114 VAL cc_start: 0.9219 (t) cc_final: 0.8989 (p) REVERT: G 118 ILE cc_start: 0.8722 (mp) cc_final: 0.8361 (mp) REVERT: G 147 ASP cc_start: 0.8451 (t0) cc_final: 0.8062 (t70) REVERT: G 160 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8166 (mt-10) REVERT: G 167 GLU cc_start: 0.8207 (tp30) cc_final: 0.7957 (tp30) REVERT: G 171 VAL cc_start: 0.9499 (p) cc_final: 0.9203 (m) REVERT: G 172 LEU cc_start: 0.9552 (mt) cc_final: 0.9270 (mt) REVERT: G 254 VAL cc_start: 0.9391 (t) cc_final: 0.9186 (m) REVERT: G 278 VAL cc_start: 0.9277 (t) cc_final: 0.9064 (p) REVERT: G 309 ILE cc_start: 0.8550 (mt) cc_final: 0.8328 (tp) REVERT: G 315 THR cc_start: 0.9051 (t) cc_final: 0.8840 (p) REVERT: G 356 ASP cc_start: 0.8265 (t70) cc_final: 0.7935 (t0) REVERT: G 371 MET cc_start: 0.8611 (ttm) cc_final: 0.8266 (ttm) REVERT: G 399 ASP cc_start: 0.8720 (m-30) cc_final: 0.8358 (m-30) REVERT: G 434 TYR cc_start: 0.8378 (t80) cc_final: 0.8174 (t80) REVERT: G 519 MET cc_start: 0.8620 (tpp) cc_final: 0.8379 (tpp) REVERT: G 537 ASP cc_start: 0.8561 (m-30) cc_final: 0.8360 (m-30) REVERT: G 555 ASP cc_start: 0.8448 (t0) cc_final: 0.8078 (t0) REVERT: G 611 LYS cc_start: 0.9128 (ttmt) cc_final: 0.8785 (ttmm) REVERT: G 620 MET cc_start: 0.9135 (ttm) cc_final: 0.8277 (tmm) REVERT: G 637 TRP cc_start: 0.8610 (t60) cc_final: 0.8201 (t60) REVERT: G 644 SER cc_start: 0.7691 (t) cc_final: 0.7395 (t) REVERT: G 667 MET cc_start: 0.8856 (mmp) cc_final: 0.8390 (mmp) REVERT: G 709 MET cc_start: 0.8245 (mmm) cc_final: 0.7642 (mmm) REVERT: G 721 PHE cc_start: 0.9368 (t80) cc_final: 0.9031 (t80) REVERT: G 724 GLU cc_start: 0.8709 (tp30) cc_final: 0.8491 (tm-30) REVERT: G 737 GLU cc_start: 0.8312 (pm20) cc_final: 0.7954 (pm20) REVERT: G 750 ARG cc_start: 0.9256 (mtt180) cc_final: 0.8970 (mtt90) REVERT: G 752 GLN cc_start: 0.9050 (mm-40) cc_final: 0.8476 (mm-40) REVERT: G 759 ARG cc_start: 0.8815 (mtp85) cc_final: 0.8287 (tmt170) REVERT: G 762 LEU cc_start: 0.8854 (mt) cc_final: 0.8596 (mm) REVERT: G 766 MET cc_start: 0.9167 (mmt) cc_final: 0.8890 (mmm) REVERT: G 767 ASP cc_start: 0.8268 (m-30) cc_final: 0.8030 (m-30) REVERT: G 771 TRP cc_start: 0.8722 (m100) cc_final: 0.8474 (m-90) REVERT: G 795 LEU cc_start: 0.9138 (tp) cc_final: 0.8911 (tp) REVERT: G 848 MET cc_start: 0.8732 (mmp) cc_final: 0.8462 (mmm) REVERT: G 849 THR cc_start: 0.9360 (m) cc_final: 0.9070 (m) REVERT: G 861 VAL cc_start: 0.8937 (m) cc_final: 0.8025 (p) REVERT: G 885 ASP cc_start: 0.8134 (t0) cc_final: 0.7929 (t70) REVERT: K 95 MET cc_start: 0.7798 (mtm) cc_final: 0.7280 (mtm) REVERT: K 109 GLU cc_start: 0.9096 (tp30) cc_final: 0.8804 (tp30) REVERT: K 122 GLU cc_start: 0.8900 (mp0) cc_final: 0.8518 (mp0) REVERT: K 133 LYS cc_start: 0.9198 (mttm) cc_final: 0.8870 (mtmt) REVERT: K 152 ASP cc_start: 0.9115 (p0) cc_final: 0.8859 (p0) REVERT: K 162 GLU cc_start: 0.8881 (mp0) cc_final: 0.8517 (mp0) REVERT: K 169 LYS cc_start: 0.9485 (mmtm) cc_final: 0.9247 (mmmm) REVERT: K 209 CYS cc_start: 0.8417 (t) cc_final: 0.8067 (t) REVERT: K 215 ARG cc_start: 0.8508 (mtp180) cc_final: 0.8133 (ttm170) REVERT: K 267 LEU cc_start: 0.9356 (tp) cc_final: 0.9100 (tp) REVERT: K 296 CYS cc_start: 0.8590 (m) cc_final: 0.7978 (m) REVERT: K 309 ILE cc_start: 0.8962 (pt) cc_final: 0.8609 (mt) REVERT: K 343 ILE cc_start: 0.9483 (mt) cc_final: 0.9144 (mm) REVERT: K 357 LEU cc_start: 0.9139 (mt) cc_final: 0.8794 (mt) REVERT: K 409 MET cc_start: 0.8927 (mmt) cc_final: 0.8402 (mmm) REVERT: K 423 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7531 (tp30) REVERT: K 447 THR cc_start: 0.9007 (p) cc_final: 0.8711 (p) REVERT: K 524 MET cc_start: 0.9314 (mmt) cc_final: 0.8673 (mmm) REVERT: K 532 GLN cc_start: 0.9036 (tp-100) cc_final: 0.8472 (tp40) REVERT: K 536 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7066 (mm-30) REVERT: K 543 SER cc_start: 0.8898 (t) cc_final: 0.8614 (p) REVERT: K 609 VAL cc_start: 0.9250 (t) cc_final: 0.9033 (p) REVERT: K 614 MET cc_start: 0.8849 (mtm) cc_final: 0.8498 (mtm) REVERT: K 620 MET cc_start: 0.9045 (ttt) cc_final: 0.8760 (tpp) REVERT: K 643 ASP cc_start: 0.8593 (t70) cc_final: 0.7891 (t0) REVERT: K 652 MET cc_start: 0.9450 (mmm) cc_final: 0.9213 (mmp) REVERT: K 684 GLU cc_start: 0.8536 (mm-30) cc_final: 0.8319 (mm-30) REVERT: K 686 GLU cc_start: 0.9111 (tp30) cc_final: 0.8550 (tp30) REVERT: K 700 THR cc_start: 0.8988 (m) cc_final: 0.8699 (t) REVERT: K 728 TYR cc_start: 0.8833 (t80) cc_final: 0.8454 (t80) REVERT: K 765 ILE cc_start: 0.9325 (tp) cc_final: 0.9085 (tp) REVERT: K 784 LYS cc_start: 0.8686 (mmtp) cc_final: 0.8477 (ttmm) REVERT: K 803 ASP cc_start: 0.8134 (t0) cc_final: 0.7647 (t0) REVERT: K 827 ILE cc_start: 0.9268 (mp) cc_final: 0.9029 (pt) REVERT: K 834 ASN cc_start: 0.8802 (m-40) cc_final: 0.8495 (m110) REVERT: K 848 MET cc_start: 0.8499 (mmm) cc_final: 0.8287 (mmm) REVERT: K 850 LYS cc_start: 0.8491 (mmtp) cc_final: 0.8175 (mmtt) REVERT: K 881 MET cc_start: 0.8756 (mmt) cc_final: 0.8434 (mmm) REVERT: K 887 THR cc_start: 0.9302 (p) cc_final: 0.8851 (p) REVERT: O 6 LEU cc_start: 0.8216 (tt) cc_final: 0.7966 (tt) REVERT: O 21 LYS cc_start: 0.9396 (mtpp) cc_final: 0.9176 (mtmm) REVERT: O 138 GLU cc_start: 0.8878 (tm-30) cc_final: 0.8567 (tm-30) REVERT: O 139 ILE cc_start: 0.9549 (mm) cc_final: 0.9302 (mm) REVERT: O 171 LYS cc_start: 0.9045 (mmmm) cc_final: 0.8499 (mttp) REVERT: O 184 THR cc_start: 0.9371 (t) cc_final: 0.8932 (t) REVERT: O 185 GLU cc_start: 0.8732 (mm-30) cc_final: 0.7740 (mm-30) REVERT: O 191 ARG cc_start: 0.9093 (mmm160) cc_final: 0.8837 (mmm160) REVERT: O 243 MET cc_start: 0.7721 (ptt) cc_final: 0.7146 (tmm) REVERT: O 245 GLN cc_start: 0.8795 (tp-100) cc_final: 0.8570 (tp40) REVERT: O 246 LYS cc_start: 0.9108 (ttpp) cc_final: 0.8897 (tppp) REVERT: O 252 ILE cc_start: 0.8664 (pt) cc_final: 0.7945 (pt) REVERT: O 298 VAL cc_start: 0.8341 (t) cc_final: 0.8118 (m) REVERT: O 321 GLU cc_start: 0.9104 (mm-30) cc_final: 0.8850 (mm-30) REVERT: O 322 PHE cc_start: 0.9551 (t80) cc_final: 0.9290 (t80) outliers start: 4 outliers final: 1 residues processed: 3431 average time/residue: 0.7675 time to fit residues: 4380.8222 Evaluate side-chains 2577 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 2576 time to evaluate : 6.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 895 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 802 optimal weight: 9.9990 chunk 720 optimal weight: 8.9990 chunk 399 optimal weight: 6.9990 chunk 245 optimal weight: 10.0000 chunk 485 optimal weight: 7.9990 chunk 384 optimal weight: 2.9990 chunk 744 optimal weight: 8.9990 chunk 288 optimal weight: 2.9990 chunk 452 optimal weight: 2.9990 chunk 554 optimal weight: 9.9990 chunk 862 optimal weight: 0.1980 overall best weight: 3.2388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS A 581 ASN A 588 HIS A 706 HIS A 743 GLN B 228 GLN B 393 ASN B 588 HIS C 245 GLN ** C 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 244 HIS D 393 ASN ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 532 GLN D 588 HIS D 706 HIS D 743 GLN H 92 HIS H 153 HIS ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 588 HIS E 244 HIS E 531 ASN E 588 HIS E 706 HIS E 743 GLN I 92 HIS I 153 HIS I 393 ASN I 588 HIS M 245 GLN F 244 HIS F 588 HIS F 706 HIS F 743 GLN J 78 GLN J 92 HIS ** J 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 588 HIS J 616 HIS N 245 GLN N 328 HIS G 244 HIS G 467 HIS G 531 ASN G 588 HIS G 706 HIS G 730 ASN G 743 GLN K 92 HIS K 153 HIS K 393 ASN K 433 GLN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 588 HIS K 616 HIS O 328 HIS Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3193 r_free = 0.3193 target = 0.077908 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2982 r_free = 0.2982 target = 0.067299 restraints weight = 205168.505| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3032 r_free = 0.3032 target = 0.069912 restraints weight = 96522.743| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.071617 restraints weight = 55340.957| |-----------------------------------------------------------------------------| r_work (final): 0.3056 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8385 moved from start: 0.2804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 78745 Z= 0.297 Angle : 0.653 10.470 106780 Z= 0.340 Chirality : 0.045 0.251 11975 Planarity : 0.005 0.056 13815 Dihedral : 4.222 51.893 10679 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 2.85 % Allowed : 13.57 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.78 (0.09), residues: 9490 helix: 1.74 (0.08), residues: 4110 sheet: -0.21 (0.15), residues: 1100 loop : -0.46 (0.09), residues: 4280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 132 HIS 0.017 0.001 HIS I 467 PHE 0.023 0.002 PHE G 636 TYR 0.029 0.002 TYR A 817 ARG 0.013 0.001 ARG G 807 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2838 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 239 poor density : 2599 time to evaluate : 6.652 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: A 49 ASP cc_start: 0.8003 (t0) cc_final: 0.7487 (m-30) REVERT: A 51 MET cc_start: 0.6998 (pmm) cc_final: 0.6419 (pmm) REVERT: A 111 MET cc_start: 0.8547 (tmm) cc_final: 0.8092 (tmm) REVERT: A 157 GLU cc_start: 0.6399 (tp30) cc_final: 0.5945 (tp30) REVERT: A 160 GLU cc_start: 0.8545 (mm-30) cc_final: 0.8324 (mm-30) REVERT: A 172 LEU cc_start: 0.9471 (mt) cc_final: 0.9199 (mt) REVERT: A 190 SER cc_start: 0.8622 (t) cc_final: 0.8344 (p) REVERT: A 261 GLN cc_start: 0.8653 (tp40) cc_final: 0.8443 (tp40) REVERT: A 262 ASP cc_start: 0.8579 (p0) cc_final: 0.7981 (p0) REVERT: A 276 GLN cc_start: 0.8285 (tp40) cc_final: 0.7953 (tp40) REVERT: A 278 VAL cc_start: 0.9308 (t) cc_final: 0.9091 (p) REVERT: A 283 ARG cc_start: 0.8601 (ttm110) cc_final: 0.8191 (mtt-85) REVERT: A 301 GLU cc_start: 0.7026 (mm-30) cc_final: 0.6660 (mm-30) REVERT: A 423 GLU cc_start: 0.7619 (mt-10) cc_final: 0.7182 (mp0) REVERT: A 512 GLU cc_start: 0.8573 (mp0) cc_final: 0.8200 (mp0) REVERT: A 519 MET cc_start: 0.8888 (tpp) cc_final: 0.8455 (mmm) REVERT: A 532 GLN cc_start: 0.8518 (tm-30) cc_final: 0.8288 (tm-30) REVERT: A 536 GLU cc_start: 0.8080 (mm-30) cc_final: 0.7690 (mm-30) REVERT: A 555 ASP cc_start: 0.8485 (t0) cc_final: 0.8276 (t70) REVERT: A 585 GLU cc_start: 0.8416 (tp30) cc_final: 0.8194 (tp30) REVERT: A 611 LYS cc_start: 0.9239 (ttmt) cc_final: 0.8939 (ttmm) REVERT: A 666 MET cc_start: 0.8004 (tmm) cc_final: 0.7797 (tmm) REVERT: A 671 MET cc_start: 0.8643 (tpp) cc_final: 0.8407 (tpp) REVERT: A 698 MET cc_start: 0.8392 (mtm) cc_final: 0.7560 (mtm) REVERT: A 719 GLU cc_start: 0.8726 (mp0) cc_final: 0.8453 (mp0) REVERT: A 723 GLN cc_start: 0.9019 (pp30) cc_final: 0.8815 (pp30) REVERT: A 728 TYR cc_start: 0.8394 (t80) cc_final: 0.8189 (t80) REVERT: A 750 ARG cc_start: 0.9108 (mtt180) cc_final: 0.8827 (mmt90) REVERT: A 752 GLN cc_start: 0.8904 (mm-40) cc_final: 0.8349 (tp40) REVERT: A 758 PHE cc_start: 0.9146 (t80) cc_final: 0.8695 (t80) REVERT: A 759 ARG cc_start: 0.8679 (mtp85) cc_final: 0.8216 (ttt-90) REVERT: A 771 TRP cc_start: 0.8987 (m100) cc_final: 0.8627 (m-90) REVERT: A 848 MET cc_start: 0.8643 (mmp) cc_final: 0.8359 (mmm) REVERT: A 884 MET cc_start: 0.7637 (mmm) cc_final: 0.7224 (tpp) REVERT: A 885 ASP cc_start: 0.8049 (t0) cc_final: 0.7579 (t0) REVERT: B 70 ASP cc_start: 0.8627 (t0) cc_final: 0.8203 (t0) REVERT: B 78 GLN cc_start: 0.8207 (OUTLIER) cc_final: 0.7673 (mp10) REVERT: B 109 GLU cc_start: 0.8816 (tp30) cc_final: 0.8595 (tp30) REVERT: B 111 MET cc_start: 0.8809 (tpt) cc_final: 0.8504 (tpt) REVERT: B 128 SER cc_start: 0.9099 (t) cc_final: 0.8857 (p) REVERT: B 221 GLN cc_start: 0.9319 (tp40) cc_final: 0.8949 (tp-100) REVERT: B 231 GLU cc_start: 0.8855 (mp0) cc_final: 0.8300 (mp0) REVERT: B 267 LEU cc_start: 0.9159 (tp) cc_final: 0.8914 (tp) REVERT: B 283 ARG cc_start: 0.8943 (mmm160) cc_final: 0.8695 (mmt180) REVERT: B 317 ARG cc_start: 0.9153 (mtp85) cc_final: 0.8703 (mtp-110) REVERT: B 318 ILE cc_start: 0.9016 (mt) cc_final: 0.8756 (mm) REVERT: B 339 ASP cc_start: 0.8658 (m-30) cc_final: 0.8324 (m-30) REVERT: B 343 ILE cc_start: 0.9491 (mt) cc_final: 0.9236 (mm) REVERT: B 357 LEU cc_start: 0.9060 (mt) cc_final: 0.8859 (mt) REVERT: B 394 MET cc_start: 0.8462 (ttt) cc_final: 0.8200 (ttt) REVERT: B 423 GLU cc_start: 0.8328 (mp0) cc_final: 0.8076 (mp0) REVERT: B 426 ASP cc_start: 0.8540 (t0) cc_final: 0.8064 (t0) REVERT: B 490 ILE cc_start: 0.8395 (mt) cc_final: 0.8040 (tt) REVERT: B 519 MET cc_start: 0.8695 (tpp) cc_final: 0.8402 (mmm) REVERT: B 522 PHE cc_start: 0.9092 (t80) cc_final: 0.8740 (t80) REVERT: B 524 MET cc_start: 0.9363 (mmt) cc_final: 0.8827 (mmm) REVERT: B 585 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7991 (mm-30) REVERT: B 600 GLU cc_start: 0.8135 (mt-10) cc_final: 0.7405 (mt-10) REVERT: B 611 LYS cc_start: 0.9294 (ttmt) cc_final: 0.8786 (ttmm) REVERT: B 636 PHE cc_start: 0.9191 (m-10) cc_final: 0.8991 (m-10) REVERT: B 641 LEU cc_start: 0.9288 (tp) cc_final: 0.9041 (tp) REVERT: B 652 MET cc_start: 0.9314 (mmp) cc_final: 0.9066 (mmm) REVERT: B 680 LYS cc_start: 0.9290 (mtmt) cc_final: 0.8959 (mtpp) REVERT: B 700 THR cc_start: 0.8920 (m) cc_final: 0.8718 (t) REVERT: B 701 ASP cc_start: 0.8610 (p0) cc_final: 0.8314 (p0) REVERT: B 759 ARG cc_start: 0.9000 (mmm-85) cc_final: 0.7599 (ttt180) REVERT: B 892 MET cc_start: 0.5680 (OUTLIER) cc_final: 0.4825 (ttt) REVERT: C 20 LEU cc_start: 0.9426 (mm) cc_final: 0.9091 (mm) REVERT: C 138 GLU cc_start: 0.8745 (tm-30) cc_final: 0.8519 (tm-30) REVERT: C 139 ILE cc_start: 0.9494 (mm) cc_final: 0.9120 (mm) REVERT: C 191 ARG cc_start: 0.8918 (mmm160) cc_final: 0.8658 (mmm160) REVERT: C 243 MET cc_start: 0.7745 (ptt) cc_final: 0.7054 (ptt) REVERT: C 245 GLN cc_start: 0.8921 (tp-100) cc_final: 0.8608 (tp40) REVERT: C 296 LYS cc_start: 0.8986 (mmmm) cc_final: 0.8676 (mmmm) REVERT: C 306 LYS cc_start: 0.9143 (mmmm) cc_final: 0.8644 (mmmm) REVERT: C 321 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8590 (mm-30) REVERT: C 328 HIS cc_start: 0.8390 (m-70) cc_final: 0.8073 (m-70) REVERT: D 40 MET cc_start: 0.8509 (mmp) cc_final: 0.8032 (mmm) REVERT: D 49 ASP cc_start: 0.7827 (t0) cc_final: 0.7426 (m-30) REVERT: D 51 MET cc_start: 0.6999 (pmm) cc_final: 0.6553 (pmm) REVERT: D 111 MET cc_start: 0.8779 (tmm) cc_final: 0.8003 (tmm) REVERT: D 147 ASP cc_start: 0.8502 (t0) cc_final: 0.8262 (t70) REVERT: D 160 GLU cc_start: 0.8384 (mm-30) cc_final: 0.7989 (mt-10) REVERT: D 203 ASP cc_start: 0.8459 (m-30) cc_final: 0.8214 (t0) REVERT: D 240 GLU cc_start: 0.8703 (tt0) cc_final: 0.8267 (tp30) REVERT: D 254 VAL cc_start: 0.9458 (t) cc_final: 0.9215 (m) REVERT: D 365 MET cc_start: 0.7214 (mmt) cc_final: 0.6938 (mmm) REVERT: D 423 GLU cc_start: 0.7568 (mt-10) cc_final: 0.6934 (mp0) REVERT: D 426 ASP cc_start: 0.6764 (m-30) cc_final: 0.6455 (m-30) REVERT: D 520 LEU cc_start: 0.9257 (tt) cc_final: 0.9023 (tp) REVERT: D 536 GLU cc_start: 0.7999 (mm-30) cc_final: 0.7736 (mm-30) REVERT: D 555 ASP cc_start: 0.8557 (t0) cc_final: 0.8216 (t0) REVERT: D 591 GLU cc_start: 0.8453 (mp0) cc_final: 0.8081 (mp0) REVERT: D 608 SER cc_start: 0.9222 (t) cc_final: 0.8896 (p) REVERT: D 611 LYS cc_start: 0.9204 (ttmt) cc_final: 0.8987 (ttmm) REVERT: D 637 TRP cc_start: 0.9083 (t60) cc_final: 0.8681 (t60) REVERT: D 641 LEU cc_start: 0.9092 (tp) cc_final: 0.8891 (tp) REVERT: D 698 MET cc_start: 0.8305 (mtm) cc_final: 0.7835 (mtm) REVERT: D 750 ARG cc_start: 0.9100 (mtt180) cc_final: 0.8795 (mmt90) REVERT: D 752 GLN cc_start: 0.9220 (mm-40) cc_final: 0.8753 (mm-40) REVERT: D 759 ARG cc_start: 0.8686 (mtp85) cc_final: 0.8197 (ttt180) REVERT: D 807 ARG cc_start: 0.8111 (ptt-90) cc_final: 0.7823 (ptt-90) REVERT: D 828 TYR cc_start: 0.8170 (m-80) cc_final: 0.7647 (m-80) REVERT: D 850 LYS cc_start: 0.8768 (mmtm) cc_final: 0.8491 (mmtm) REVERT: H 70 ASP cc_start: 0.8696 (t0) cc_final: 0.8343 (t0) REVERT: H 79 VAL cc_start: 0.9480 (m) cc_final: 0.9234 (p) REVERT: H 109 GLU cc_start: 0.8782 (tp30) cc_final: 0.8481 (tp30) REVERT: H 133 LYS cc_start: 0.9185 (mttm) cc_final: 0.8869 (mtpp) REVERT: H 167 GLU cc_start: 0.7530 (tm-30) cc_final: 0.7257 (tm-30) REVERT: H 187 LEU cc_start: 0.9452 (mt) cc_final: 0.9162 (pp) REVERT: H 209 CYS cc_start: 0.8656 (t) cc_final: 0.8378 (t) REVERT: H 231 GLU cc_start: 0.8849 (mp0) cc_final: 0.8292 (mp0) REVERT: H 280 ASP cc_start: 0.8397 (m-30) cc_final: 0.7930 (m-30) REVERT: H 309 ILE cc_start: 0.9216 (pt) cc_final: 0.8797 (mt) REVERT: H 317 ARG cc_start: 0.9172 (mtp180) cc_final: 0.8869 (mtp180) REVERT: H 318 ILE cc_start: 0.8979 (mt) cc_final: 0.8731 (mm) REVERT: H 348 MET cc_start: 0.8544 (mtm) cc_final: 0.8269 (mtp) REVERT: H 356 ASP cc_start: 0.8447 (t0) cc_final: 0.8018 (t0) REVERT: H 394 MET cc_start: 0.8513 (ttt) cc_final: 0.8125 (ttt) REVERT: H 423 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7562 (tp30) REVERT: H 426 ASP cc_start: 0.8375 (t0) cc_final: 0.8037 (t0) REVERT: H 473 ARG cc_start: 0.8823 (mtm110) cc_final: 0.7385 (mtp85) REVERT: H 522 PHE cc_start: 0.9001 (t80) cc_final: 0.8727 (t80) REVERT: H 529 ARG cc_start: 0.8380 (tpp80) cc_final: 0.7394 (tpp80) REVERT: H 537 ASP cc_start: 0.8398 (m-30) cc_final: 0.7857 (m-30) REVERT: H 585 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7677 (mm-30) REVERT: H 607 LEU cc_start: 0.9275 (mt) cc_final: 0.8995 (mm) REVERT: H 611 LYS cc_start: 0.9378 (ttmt) cc_final: 0.9141 (ttmm) REVERT: H 641 LEU cc_start: 0.9207 (tp) cc_final: 0.8975 (tp) REVERT: H 701 ASP cc_start: 0.8541 (p0) cc_final: 0.8213 (p0) REVERT: H 723 GLN cc_start: 0.8707 (mm110) cc_final: 0.8206 (tp40) REVERT: H 759 ARG cc_start: 0.9036 (mmm-85) cc_final: 0.7585 (ttt-90) REVERT: H 766 MET cc_start: 0.8800 (mmt) cc_final: 0.8445 (mmm) REVERT: H 853 ILE cc_start: 0.9361 (tt) cc_final: 0.9050 (tp) REVERT: H 890 LEU cc_start: 0.9115 (mt) cc_final: 0.8872 (mt) REVERT: L 6 LEU cc_start: 0.8347 (tt) cc_final: 0.7967 (tt) REVERT: L 20 LEU cc_start: 0.9347 (mm) cc_final: 0.9112 (mm) REVERT: L 138 GLU cc_start: 0.8837 (tm-30) cc_final: 0.8621 (tm-30) REVERT: L 154 TYR cc_start: 0.8195 (t80) cc_final: 0.7360 (t80) REVERT: L 167 ARG cc_start: 0.8707 (mtp85) cc_final: 0.8491 (mtp85) REVERT: L 171 LYS cc_start: 0.9045 (mmmm) cc_final: 0.8636 (mppt) REVERT: L 243 MET cc_start: 0.7637 (ptt) cc_final: 0.7413 (ptt) REVERT: L 258 LYS cc_start: 0.8908 (mttt) cc_final: 0.8588 (mmtm) REVERT: L 305 LYS cc_start: 0.9260 (mmmm) cc_final: 0.9042 (tppp) REVERT: E 83 VAL cc_start: 0.9340 (m) cc_final: 0.9133 (p) REVERT: E 126 PHE cc_start: 0.8631 (t80) cc_final: 0.8370 (t80) REVERT: E 147 ASP cc_start: 0.8478 (t0) cc_final: 0.8156 (t70) REVERT: E 160 GLU cc_start: 0.8541 (mm-30) cc_final: 0.8312 (mm-30) REVERT: E 168 PHE cc_start: 0.9092 (p90) cc_final: 0.8650 (p90) REVERT: E 172 LEU cc_start: 0.9500 (mt) cc_final: 0.9189 (mt) REVERT: E 190 SER cc_start: 0.8639 (t) cc_final: 0.8383 (p) REVERT: E 283 ARG cc_start: 0.8578 (ttm110) cc_final: 0.8269 (mtt-85) REVERT: E 390 LEU cc_start: 0.8821 (pt) cc_final: 0.8539 (pt) REVERT: E 423 GLU cc_start: 0.7449 (mp0) cc_final: 0.7216 (mp0) REVERT: E 536 GLU cc_start: 0.7965 (mm-30) cc_final: 0.7362 (mm-30) REVERT: E 555 ASP cc_start: 0.8478 (t0) cc_final: 0.8139 (t0) REVERT: E 611 LYS cc_start: 0.9209 (ttmt) cc_final: 0.8934 (ttmt) REVERT: E 620 MET cc_start: 0.8995 (ttm) cc_final: 0.8742 (ttm) REVERT: E 637 TRP cc_start: 0.8847 (t60) cc_final: 0.8596 (t60) REVERT: E 664 ARG cc_start: 0.8343 (mmm160) cc_final: 0.7958 (tpp-160) REVERT: E 704 TYR cc_start: 0.8414 (m-80) cc_final: 0.8198 (m-80) REVERT: E 750 ARG cc_start: 0.9126 (mtt180) cc_final: 0.8895 (mtt90) REVERT: E 759 ARG cc_start: 0.8792 (mtp85) cc_final: 0.8484 (ttt180) REVERT: E 767 ASP cc_start: 0.8137 (m-30) cc_final: 0.7854 (m-30) REVERT: E 771 TRP cc_start: 0.9045 (m100) cc_final: 0.8780 (m-90) REVERT: I 70 ASP cc_start: 0.8552 (t0) cc_final: 0.8202 (t0) REVERT: I 107 TYR cc_start: 0.9302 (t80) cc_final: 0.9051 (t80) REVERT: I 109 GLU cc_start: 0.8836 (tp30) cc_final: 0.8490 (tp30) REVERT: I 111 MET cc_start: 0.8855 (tpt) cc_final: 0.8511 (tpt) REVERT: I 167 GLU cc_start: 0.7406 (tm-30) cc_final: 0.7147 (tm-30) REVERT: I 209 CYS cc_start: 0.8613 (t) cc_final: 0.8381 (t) REVERT: I 231 GLU cc_start: 0.8762 (mp0) cc_final: 0.8353 (mp0) REVERT: I 238 TRP cc_start: 0.8811 (t60) cc_final: 0.8504 (t60) REVERT: I 309 ILE cc_start: 0.9165 (pt) cc_final: 0.8753 (mt) REVERT: I 348 MET cc_start: 0.8535 (mtm) cc_final: 0.8304 (mtm) REVERT: I 409 MET cc_start: 0.8755 (mmt) cc_final: 0.8441 (mmm) REVERT: I 423 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7601 (mm-30) REVERT: I 426 ASP cc_start: 0.8414 (t0) cc_final: 0.8026 (t0) REVERT: I 473 ARG cc_start: 0.8828 (mtm110) cc_final: 0.8173 (mtp85) REVERT: I 519 MET cc_start: 0.8997 (tpp) cc_final: 0.8020 (mmm) REVERT: I 522 PHE cc_start: 0.8903 (t80) cc_final: 0.8428 (t80) REVERT: I 532 GLN cc_start: 0.9002 (tp-100) cc_final: 0.8795 (tp40) REVERT: I 611 LYS cc_start: 0.9271 (ttmt) cc_final: 0.8800 (ttmm) REVERT: I 616 HIS cc_start: 0.9237 (OUTLIER) cc_final: 0.8532 (t-90) REVERT: I 636 PHE cc_start: 0.9217 (m-10) cc_final: 0.8916 (m-10) REVERT: I 643 ASP cc_start: 0.8343 (t70) cc_final: 0.7838 (t0) REVERT: I 655 SER cc_start: 0.9160 (t) cc_final: 0.8888 (p) REVERT: I 666 MET cc_start: 0.8066 (tmm) cc_final: 0.7730 (tmm) REVERT: I 667 MET cc_start: 0.8928 (mmm) cc_final: 0.8655 (mmm) REVERT: I 684 GLU cc_start: 0.8477 (mm-30) cc_final: 0.7965 (mm-30) REVERT: I 700 THR cc_start: 0.8998 (m) cc_final: 0.8794 (t) REVERT: I 701 ASP cc_start: 0.8637 (p0) cc_final: 0.8401 (p0) REVERT: I 759 ARG cc_start: 0.9035 (mmm-85) cc_final: 0.7671 (ttt-90) REVERT: I 765 ILE cc_start: 0.9562 (tp) cc_final: 0.9229 (tp) REVERT: I 784 LYS cc_start: 0.8921 (ttmm) cc_final: 0.8664 (ttmm) REVERT: I 820 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7835 (tm-30) REVERT: I 848 MET cc_start: 0.8604 (mmm) cc_final: 0.8395 (mmm) REVERT: I 892 MET cc_start: 0.8195 (tpp) cc_final: 0.7711 (mmm) REVERT: M 26 GLN cc_start: 0.8782 (tt0) cc_final: 0.8283 (tm-30) REVERT: M 154 TYR cc_start: 0.8041 (t80) cc_final: 0.6986 (t80) REVERT: M 180 VAL cc_start: 0.9322 (OUTLIER) cc_final: 0.9096 (m) REVERT: M 243 MET cc_start: 0.7830 (ptt) cc_final: 0.7598 (ttp) REVERT: M 258 LYS cc_start: 0.9242 (ptpp) cc_final: 0.8970 (ptpp) REVERT: M 301 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8074 (tp30) REVERT: M 306 LYS cc_start: 0.9071 (mmmm) cc_final: 0.8802 (mmmt) REVERT: F 95 MET cc_start: 0.7744 (mtp) cc_final: 0.7508 (mtm) REVERT: F 147 ASP cc_start: 0.8460 (t0) cc_final: 0.8233 (t70) REVERT: F 157 GLU cc_start: 0.5959 (tp30) cc_final: 0.5738 (tp30) REVERT: F 160 GLU cc_start: 0.8499 (mm-30) cc_final: 0.8248 (mt-10) REVERT: F 167 GLU cc_start: 0.7888 (tp30) cc_final: 0.7652 (tp30) REVERT: F 209 CYS cc_start: 0.8623 (t) cc_final: 0.8402 (t) REVERT: F 254 VAL cc_start: 0.9425 (t) cc_final: 0.9140 (m) REVERT: F 320 THR cc_start: 0.8414 (t) cc_final: 0.7876 (p) REVERT: F 396 ARG cc_start: 0.8232 (mmm-85) cc_final: 0.7631 (mmm-85) REVERT: F 399 ASP cc_start: 0.8870 (m-30) cc_final: 0.8387 (m-30) REVERT: F 406 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8632 (mm) REVERT: F 423 GLU cc_start: 0.7326 (mp0) cc_final: 0.6721 (pm20) REVERT: F 519 MET cc_start: 0.8988 (tpt) cc_final: 0.8714 (mmm) REVERT: F 536 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7752 (mm-30) REVERT: F 537 ASP cc_start: 0.8849 (m-30) cc_final: 0.8607 (m-30) REVERT: F 575 SER cc_start: 0.9061 (m) cc_final: 0.8811 (t) REVERT: F 611 LYS cc_start: 0.9166 (ttmt) cc_final: 0.8795 (ttmm) REVERT: F 641 LEU cc_start: 0.9129 (tp) cc_final: 0.8796 (mp) REVERT: F 666 MET cc_start: 0.7957 (tmm) cc_final: 0.7706 (tmm) REVERT: F 671 MET cc_start: 0.9070 (tpp) cc_final: 0.8599 (tpp) REVERT: F 684 GLU cc_start: 0.9055 (tp30) cc_final: 0.8664 (tp30) REVERT: F 695 GLU cc_start: 0.8784 (mm-30) cc_final: 0.8449 (mm-30) REVERT: F 750 ARG cc_start: 0.9131 (mtt180) cc_final: 0.8885 (mtt90) REVERT: F 759 ARG cc_start: 0.8773 (mtp85) cc_final: 0.8253 (tmt170) REVERT: F 767 ASP cc_start: 0.7832 (m-30) cc_final: 0.7476 (m-30) REVERT: F 771 TRP cc_start: 0.8945 (m100) cc_final: 0.8309 (m-90) REVERT: F 850 LYS cc_start: 0.8837 (mmtm) cc_final: 0.8511 (mmtm) REVERT: F 856 ARG cc_start: 0.8467 (mpp80) cc_final: 0.8119 (mtt-85) REVERT: J 70 ASP cc_start: 0.8545 (t0) cc_final: 0.8004 (t0) REVERT: J 71 ILE cc_start: 0.9450 (OUTLIER) cc_final: 0.9235 (tp) REVERT: J 109 GLU cc_start: 0.8776 (tp30) cc_final: 0.8329 (tp30) REVERT: J 111 MET cc_start: 0.9022 (tpt) cc_final: 0.8771 (tpp) REVERT: J 209 CYS cc_start: 0.8541 (t) cc_final: 0.8324 (t) REVERT: J 271 LEU cc_start: 0.8645 (tp) cc_final: 0.8411 (tp) REVERT: J 335 GLN cc_start: 0.8236 (tt0) cc_final: 0.8013 (tm-30) REVERT: J 339 ASP cc_start: 0.8492 (m-30) cc_final: 0.8269 (m-30) REVERT: J 357 LEU cc_start: 0.9189 (mt) cc_final: 0.8915 (mp) REVERT: J 399 ASP cc_start: 0.8402 (m-30) cc_final: 0.8115 (m-30) REVERT: J 426 ASP cc_start: 0.8408 (t0) cc_final: 0.7934 (t0) REVERT: J 538 LEU cc_start: 0.9270 (mm) cc_final: 0.8963 (mt) REVERT: J 611 LYS cc_start: 0.9371 (ttmt) cc_final: 0.9146 (ttmt) REVERT: J 655 SER cc_start: 0.9242 (t) cc_final: 0.9032 (p) REVERT: J 701 ASP cc_start: 0.8575 (p0) cc_final: 0.8323 (p0) REVERT: J 759 ARG cc_start: 0.8981 (mmm-85) cc_final: 0.7586 (ttt180) REVERT: J 765 ILE cc_start: 0.9590 (tp) cc_final: 0.9328 (tp) REVERT: J 766 MET cc_start: 0.8812 (mmt) cc_final: 0.8545 (mmp) REVERT: J 780 THR cc_start: 0.8853 (m) cc_final: 0.8508 (t) REVERT: J 887 THR cc_start: 0.9267 (p) cc_final: 0.8950 (p) REVERT: N 6 LEU cc_start: 0.8614 (tt) cc_final: 0.8282 (tt) REVERT: N 12 VAL cc_start: 0.9468 (t) cc_final: 0.9194 (m) REVERT: N 29 LEU cc_start: 0.9314 (tp) cc_final: 0.9034 (tt) REVERT: N 274 ASN cc_start: 0.8648 (t0) cc_final: 0.8423 (m-40) REVERT: N 321 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8747 (mm-30) REVERT: G 49 ASP cc_start: 0.7641 (t0) cc_final: 0.7416 (m-30) REVERT: G 114 VAL cc_start: 0.9211 (t) cc_final: 0.9005 (p) REVERT: G 147 ASP cc_start: 0.8370 (t0) cc_final: 0.8115 (t70) REVERT: G 172 LEU cc_start: 0.9547 (mt) cc_final: 0.9342 (mt) REVERT: G 183 ILE cc_start: 0.9469 (OUTLIER) cc_final: 0.9040 (tp) REVERT: G 231 GLU cc_start: 0.8207 (mp0) cc_final: 0.7903 (mp0) REVERT: G 254 VAL cc_start: 0.9443 (t) cc_final: 0.9234 (m) REVERT: G 256 THR cc_start: 0.9190 (p) cc_final: 0.8944 (t) REVERT: G 356 ASP cc_start: 0.8300 (t70) cc_final: 0.8074 (t70) REVERT: G 396 ARG cc_start: 0.8436 (mmm-85) cc_final: 0.7845 (mmm-85) REVERT: G 399 ASP cc_start: 0.8799 (m-30) cc_final: 0.8570 (m-30) REVERT: G 403 ASN cc_start: 0.8550 (t0) cc_final: 0.8345 (t0) REVERT: G 519 MET cc_start: 0.8681 (tpp) cc_final: 0.8456 (tpp) REVERT: G 537 ASP cc_start: 0.8810 (m-30) cc_final: 0.8513 (m-30) REVERT: G 555 ASP cc_start: 0.8526 (t0) cc_final: 0.8134 (t0) REVERT: G 611 LYS cc_start: 0.9184 (ttmt) cc_final: 0.8889 (ttmm) REVERT: G 614 MET cc_start: 0.8890 (tpp) cc_final: 0.8613 (tpt) REVERT: G 630 GLN cc_start: 0.8291 (tp-100) cc_final: 0.8086 (tp-100) REVERT: G 637 TRP cc_start: 0.8824 (t60) cc_final: 0.8504 (t-100) REVERT: G 641 LEU cc_start: 0.9041 (tp) cc_final: 0.8742 (mp) REVERT: G 709 MET cc_start: 0.8309 (mmm) cc_final: 0.8057 (mmm) REVERT: G 752 GLN cc_start: 0.9071 (mm-40) cc_final: 0.8581 (mm-40) REVERT: G 759 ARG cc_start: 0.8738 (mtp85) cc_final: 0.8443 (ttt180) REVERT: G 762 LEU cc_start: 0.9162 (mt) cc_final: 0.8954 (mm) REVERT: G 767 ASP cc_start: 0.8160 (m-30) cc_final: 0.7884 (m-30) REVERT: G 849 THR cc_start: 0.9201 (m) cc_final: 0.8982 (p) REVERT: G 885 ASP cc_start: 0.7935 (t0) cc_final: 0.7729 (t70) REVERT: K 109 GLU cc_start: 0.8787 (tp30) cc_final: 0.8461 (tp30) REVERT: K 122 GLU cc_start: 0.8821 (mp0) cc_final: 0.8476 (mp0) REVERT: K 197 VAL cc_start: 0.9153 (t) cc_final: 0.8938 (p) REVERT: K 231 GLU cc_start: 0.8581 (mp0) cc_final: 0.8129 (mp0) REVERT: K 259 ARG cc_start: 0.7871 (tmm-80) cc_final: 0.7559 (tmm160) REVERT: K 296 CYS cc_start: 0.8877 (m) cc_final: 0.8391 (m) REVERT: K 309 ILE cc_start: 0.9159 (pt) cc_final: 0.8823 (mm) REVERT: K 317 ARG cc_start: 0.9228 (OUTLIER) cc_final: 0.8932 (mtp-110) REVERT: K 318 ILE cc_start: 0.9197 (mt) cc_final: 0.8907 (mm) REVERT: K 343 ILE cc_start: 0.9478 (mt) cc_final: 0.9234 (mm) REVERT: K 348 MET cc_start: 0.8579 (mtm) cc_final: 0.8363 (mtt) REVERT: K 371 MET cc_start: 0.8644 (mmt) cc_final: 0.8394 (mmt) REVERT: K 397 GLN cc_start: 0.8822 (mm-40) cc_final: 0.8596 (mm-40) REVERT: K 399 ASP cc_start: 0.8240 (m-30) cc_final: 0.8004 (m-30) REVERT: K 409 MET cc_start: 0.8995 (mmt) cc_final: 0.8407 (mmm) REVERT: K 442 ASP cc_start: 0.8132 (t70) cc_final: 0.7804 (t70) REVERT: K 447 THR cc_start: 0.9128 (p) cc_final: 0.8900 (p) REVERT: K 473 ARG cc_start: 0.8789 (mtm110) cc_final: 0.8004 (mtm110) REVERT: K 524 MET cc_start: 0.9359 (mmt) cc_final: 0.8736 (mmm) REVERT: K 532 GLN cc_start: 0.9037 (tp-100) cc_final: 0.8437 (tp40) REVERT: K 536 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7082 (mm-30) REVERT: K 543 SER cc_start: 0.8952 (t) cc_final: 0.8659 (p) REVERT: K 585 GLU cc_start: 0.8086 (mm-30) cc_final: 0.7744 (mm-30) REVERT: K 614 MET cc_start: 0.9022 (mtm) cc_final: 0.8748 (mtm) REVERT: K 643 ASP cc_start: 0.8374 (t70) cc_final: 0.7692 (t0) REVERT: K 652 MET cc_start: 0.9284 (mmm) cc_final: 0.9052 (mmp) REVERT: K 667 MET cc_start: 0.8844 (mmm) cc_final: 0.8574 (mmm) REVERT: K 765 ILE cc_start: 0.9498 (tp) cc_final: 0.9275 (tp) REVERT: O 138 GLU cc_start: 0.8786 (tm-30) cc_final: 0.8482 (tm-30) REVERT: O 139 ILE cc_start: 0.9508 (mm) cc_final: 0.9163 (mm) REVERT: O 147 TYR cc_start: 0.8516 (m-80) cc_final: 0.8189 (m-10) REVERT: O 167 ARG cc_start: 0.8683 (mtp-110) cc_final: 0.8345 (ttp-110) REVERT: O 171 LYS cc_start: 0.9168 (mmmm) cc_final: 0.8843 (mptt) REVERT: O 182 GLU cc_start: 0.8400 (pt0) cc_final: 0.8115 (pt0) REVERT: O 185 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8203 (mm-30) REVERT: O 245 GLN cc_start: 0.8740 (tp-100) cc_final: 0.8472 (tp40) REVERT: O 262 ILE cc_start: 0.9266 (mp) cc_final: 0.9058 (mm) REVERT: O 274 ASN cc_start: 0.8873 (t0) cc_final: 0.8648 (t0) REVERT: O 322 PHE cc_start: 0.9541 (t80) cc_final: 0.9302 (t80) outliers start: 239 outliers final: 153 residues processed: 2718 average time/residue: 0.7432 time to fit residues: 3464.4826 Evaluate side-chains 2493 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 162 poor density : 2331 time to evaluate : 6.647 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 109 GLU Chi-restraints excluded: chain A residue 137 ILE Chi-restraints excluded: chain A residue 145 LEU Chi-restraints excluded: chain A residue 194 ASN Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 652 MET Chi-restraints excluded: chain A residue 699 LEU Chi-restraints excluded: chain A residue 743 GLN Chi-restraints excluded: chain B residue 46 VAL Chi-restraints excluded: chain B residue 47 GLN Chi-restraints excluded: chain B residue 78 GLN Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 477 ILE Chi-restraints excluded: chain B residue 525 VAL Chi-restraints excluded: chain B residue 540 SER Chi-restraints excluded: chain B residue 543 SER Chi-restraints excluded: chain B residue 557 ILE Chi-restraints excluded: chain B residue 592 MET Chi-restraints excluded: chain B residue 741 VAL Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 237 ILE Chi-restraints excluded: chain D residue 32 SER Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 43 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 194 ASN Chi-restraints excluded: chain D residue 224 ILE Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 318 ILE Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 718 ILE Chi-restraints excluded: chain D residue 783 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 145 LEU Chi-restraints excluded: chain H residue 331 THR Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 477 ILE Chi-restraints excluded: chain H residue 512 GLU Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 826 LEU Chi-restraints excluded: chain H residue 835 THR Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 180 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 131 ILE Chi-restraints excluded: chain E residue 156 MET Chi-restraints excluded: chain E residue 157 GLU Chi-restraints excluded: chain E residue 167 GLU Chi-restraints excluded: chain E residue 194 ASN Chi-restraints excluded: chain E residue 213 VAL Chi-restraints excluded: chain E residue 232 LEU Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 407 LEU Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 743 GLN Chi-restraints excluded: chain E residue 867 LEU Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 46 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 347 LEU Chi-restraints excluded: chain I residue 475 CYS Chi-restraints excluded: chain I residue 477 ILE Chi-restraints excluded: chain I residue 525 VAL Chi-restraints excluded: chain I residue 592 MET Chi-restraints excluded: chain I residue 599 ILE Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain I residue 795 LEU Chi-restraints excluded: chain I residue 820 GLU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain M residue 131 ARG Chi-restraints excluded: chain M residue 163 ILE Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain M residue 237 ILE Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain M residue 287 THR Chi-restraints excluded: chain M residue 290 THR Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 194 ASN Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 286 ILE Chi-restraints excluded: chain F residue 318 ILE Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 504 LEU Chi-restraints excluded: chain F residue 609 VAL Chi-restraints excluded: chain F residue 634 SER Chi-restraints excluded: chain F residue 743 GLN Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 826 LEU Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 145 LEU Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 475 CYS Chi-restraints excluded: chain J residue 599 ILE Chi-restraints excluded: chain J residue 616 HIS Chi-restraints excluded: chain J residue 741 VAL Chi-restraints excluded: chain J residue 827 ILE Chi-restraints excluded: chain N residue 162 ILE Chi-restraints excluded: chain N residue 163 ILE Chi-restraints excluded: chain N residue 237 ILE Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 194 ASN Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 531 ASN Chi-restraints excluded: chain G residue 743 GLN Chi-restraints excluded: chain G residue 826 LEU Chi-restraints excluded: chain K residue 134 VAL Chi-restraints excluded: chain K residue 148 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 317 ARG Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 411 ASN Chi-restraints excluded: chain K residue 454 THR Chi-restraints excluded: chain K residue 477 ILE Chi-restraints excluded: chain K residue 512 GLU Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 534 ILE Chi-restraints excluded: chain K residue 538 LEU Chi-restraints excluded: chain K residue 557 ILE Chi-restraints excluded: chain K residue 616 HIS Chi-restraints excluded: chain K residue 741 VAL Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain K residue 863 VAL Chi-restraints excluded: chain O residue 131 ARG Chi-restraints excluded: chain O residue 237 ILE Chi-restraints excluded: chain O residue 287 THR Chi-restraints excluded: chain O residue 290 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 313 optimal weight: 7.9990 chunk 486 optimal weight: 8.9990 chunk 920 optimal weight: 7.9990 chunk 171 optimal weight: 0.5980 chunk 410 optimal weight: 7.9990 chunk 808 optimal weight: 2.9990 chunk 813 optimal weight: 9.9990 chunk 560 optimal weight: 7.9990 chunk 11 optimal weight: 3.9990 chunk 830 optimal weight: 0.0980 chunk 860 optimal weight: 2.9990 overall best weight: 2.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 47 GLN A 244 HIS A 743 GLN B 723 GLN ** C 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 244 HIS ** D 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 335 GLN H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 47 GLN E 244 HIS E 252 GLN E 743 GLN I 415 GLN ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 532 GLN I 834 ASN I 888 GLN M 24 GLN M 245 GLN F 179 HIS ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 467 HIS F 743 GLN J 221 GLN N 245 GLN G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 743 GLN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 531 ASN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.080279 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3049 r_free = 0.3049 target = 0.069999 restraints weight = 203600.847| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3097 r_free = 0.3097 target = 0.072530 restraints weight = 96580.458| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3128 r_free = 0.3128 target = 0.074169 restraints weight = 55652.110| |-----------------------------------------------------------------------------| r_work (final): 0.3122 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.3355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 78745 Z= 0.220 Angle : 0.611 9.226 106780 Z= 0.315 Chirality : 0.044 0.213 11975 Planarity : 0.004 0.048 13815 Dihedral : 4.140 19.403 10675 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Rotamer: Outliers : 3.01 % Allowed : 17.61 % Favored : 79.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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 (0.09), residues: 9490 helix: 1.64 (0.08), residues: 4155 sheet: -0.18 (0.16), residues: 1075 loop : -0.55 (0.09), residues: 4260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP M 132 HIS 0.015 0.001 HIS A 244 PHE 0.025 0.001 PHE C 322 TYR 0.030 0.001 TYR I 728 ARG 0.009 0.001 ARG B 247 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2688 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 253 poor density : 2435 time to evaluate : 6.716 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 ASP cc_start: 0.7524 (t0) cc_final: 0.7168 (m-30) REVERT: A 51 MET cc_start: 0.6711 (pmm) cc_final: 0.6153 (pmm) REVERT: A 111 MET cc_start: 0.8437 (tmm) cc_final: 0.8124 (tmm) REVERT: A 172 LEU cc_start: 0.9484 (mt) cc_final: 0.9202 (mt) REVERT: A 190 SER cc_start: 0.8677 (t) cc_final: 0.8434 (p) REVERT: A 211 GLU cc_start: 0.7179 (tm-30) cc_final: 0.6826 (tm-30) REVERT: A 256 THR cc_start: 0.9045 (p) cc_final: 0.8798 (t) REVERT: A 261 GLN cc_start: 0.8697 (tp40) cc_final: 0.8338 (tp40) REVERT: A 262 ASP cc_start: 0.8590 (p0) cc_final: 0.7953 (p0) REVERT: A 276 GLN cc_start: 0.8252 (tp40) cc_final: 0.7913 (tp40) REVERT: A 283 ARG cc_start: 0.8499 (ttm110) cc_final: 0.8152 (mtt-85) REVERT: A 301 GLU cc_start: 0.6951 (mm-30) cc_final: 0.6619 (mm-30) REVERT: A 423 GLU cc_start: 0.7624 (mt-10) cc_final: 0.7241 (mp0) REVERT: A 519 MET cc_start: 0.8824 (tpp) cc_final: 0.8409 (mmm) REVERT: A 532 GLN cc_start: 0.8602 (tm-30) cc_final: 0.8342 (tm-30) REVERT: A 536 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7711 (mm-30) REVERT: A 611 LYS cc_start: 0.9226 (ttmt) cc_final: 0.8902 (ttmm) REVERT: A 671 MET cc_start: 0.8618 (tpp) cc_final: 0.8356 (tpp) REVERT: A 698 MET cc_start: 0.8162 (mtm) cc_final: 0.7424 (mtm) REVERT: A 718 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8625 (pt) REVERT: A 719 GLU cc_start: 0.8612 (mp0) cc_final: 0.8354 (mp0) REVERT: A 731 MET cc_start: 0.8678 (tpp) cc_final: 0.8183 (mmm) REVERT: A 759 ARG cc_start: 0.8665 (mtp85) cc_final: 0.8195 (ttt-90) REVERT: A 771 TRP cc_start: 0.8946 (m100) cc_final: 0.8659 (m-90) REVERT: A 848 MET cc_start: 0.8555 (mmp) cc_final: 0.8212 (mmm) REVERT: A 884 MET cc_start: 0.7442 (mmm) cc_final: 0.7146 (tpp) REVERT: A 885 ASP cc_start: 0.7911 (t0) cc_final: 0.7366 (t70) REVERT: B 111 MET cc_start: 0.8697 (tpt) cc_final: 0.8431 (tpt) REVERT: B 128 SER cc_start: 0.9101 (t) cc_final: 0.8853 (p) REVERT: B 221 GLN cc_start: 0.9242 (tp40) cc_final: 0.8945 (tp-100) REVERT: B 231 GLU cc_start: 0.8744 (mp0) cc_final: 0.8223 (mp0) REVERT: B 283 ARG cc_start: 0.8864 (mmm160) cc_final: 0.8661 (mmt180) REVERT: B 317 ARG cc_start: 0.9017 (mtp85) cc_final: 0.8790 (mtp-110) REVERT: B 318 ILE cc_start: 0.8980 (mt) cc_final: 0.8740 (mm) REVERT: B 339 ASP cc_start: 0.8561 (m-30) cc_final: 0.8211 (m-30) REVERT: B 343 ILE cc_start: 0.9493 (mt) cc_final: 0.9250 (mm) REVERT: B 371 MET cc_start: 0.8743 (mmt) cc_final: 0.8232 (mmt) REVERT: B 394 MET cc_start: 0.8492 (ttt) cc_final: 0.8249 (ttt) REVERT: B 426 ASP cc_start: 0.8559 (t0) cc_final: 0.8205 (t0) REVERT: B 490 ILE cc_start: 0.8417 (mt) cc_final: 0.8070 (tt) REVERT: B 519 MET cc_start: 0.8567 (tpp) cc_final: 0.8311 (mmm) REVERT: B 522 PHE cc_start: 0.9039 (t80) cc_final: 0.8600 (t80) REVERT: B 524 MET cc_start: 0.9331 (mmt) cc_final: 0.8823 (mmm) REVERT: B 600 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7453 (mt-10) REVERT: B 611 LYS cc_start: 0.9279 (ttmt) cc_final: 0.8774 (ttmm) REVERT: B 641 LEU cc_start: 0.9256 (tp) cc_final: 0.8999 (tp) REVERT: B 652 MET cc_start: 0.9240 (mmp) cc_final: 0.8997 (mmm) REVERT: B 680 LYS cc_start: 0.9192 (mtmt) cc_final: 0.8980 (mtpp) REVERT: B 701 ASP cc_start: 0.8559 (p0) cc_final: 0.8089 (p0) REVERT: B 702 GLN cc_start: 0.8789 (mm-40) cc_final: 0.8152 (mm110) REVERT: B 732 LEU cc_start: 0.9250 (mm) cc_final: 0.8931 (mm) REVERT: B 759 ARG cc_start: 0.8862 (mmm-85) cc_final: 0.7437 (ttt180) REVERT: B 892 MET cc_start: 0.5449 (ttt) cc_final: 0.5108 (ttt) REVERT: C 20 LEU cc_start: 0.9353 (mm) cc_final: 0.8965 (mm) REVERT: C 138 GLU cc_start: 0.8691 (tm-30) cc_final: 0.8434 (tm-30) REVERT: C 139 ILE cc_start: 0.9477 (mm) cc_final: 0.9084 (mm) REVERT: C 167 ARG cc_start: 0.8569 (ttm110) cc_final: 0.8243 (mtp85) REVERT: C 171 LYS cc_start: 0.9143 (mmtt) cc_final: 0.8690 (mtmm) REVERT: C 185 GLU cc_start: 0.8943 (tp30) cc_final: 0.8483 (tp30) REVERT: C 191 ARG cc_start: 0.8856 (mmm160) cc_final: 0.8587 (mmm160) REVERT: C 306 LYS cc_start: 0.9040 (mmmm) cc_final: 0.8650 (mmmm) REVERT: C 328 HIS cc_start: 0.8379 (m-70) cc_final: 0.8074 (m-70) REVERT: D 40 MET cc_start: 0.8460 (mmp) cc_final: 0.8122 (mmm) REVERT: D 49 ASP cc_start: 0.7985 (t0) cc_final: 0.7558 (m-30) REVERT: D 51 MET cc_start: 0.6677 (pmm) cc_final: 0.6414 (pmm) REVERT: D 111 MET cc_start: 0.8577 (tmm) cc_final: 0.7999 (tmm) REVERT: D 167 GLU cc_start: 0.7904 (tp30) cc_final: 0.7656 (tp30) REVERT: D 203 ASP cc_start: 0.8419 (m-30) cc_final: 0.8208 (t0) REVERT: D 254 VAL cc_start: 0.9444 (t) cc_final: 0.9115 (p) REVERT: D 426 ASP cc_start: 0.6796 (m-30) cc_final: 0.6476 (m-30) REVERT: D 503 MET cc_start: 0.8702 (tmm) cc_final: 0.8200 (tmm) REVERT: D 536 GLU cc_start: 0.7952 (mm-30) cc_final: 0.7639 (mm-30) REVERT: D 555 ASP cc_start: 0.8566 (t0) cc_final: 0.8216 (t0) REVERT: D 592 MET cc_start: 0.8671 (mtp) cc_final: 0.8465 (mtp) REVERT: D 611 LYS cc_start: 0.9199 (ttmt) cc_final: 0.8996 (ttmm) REVERT: D 637 TRP cc_start: 0.9136 (t60) cc_final: 0.8832 (t-100) REVERT: D 695 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8531 (mm-30) REVERT: D 698 MET cc_start: 0.8176 (mtm) cc_final: 0.7826 (mtm) REVERT: D 724 GLU cc_start: 0.8127 (tm-30) cc_final: 0.7700 (tm-30) REVERT: D 750 ARG cc_start: 0.9028 (mtt180) cc_final: 0.8715 (mmt90) REVERT: D 752 GLN cc_start: 0.9169 (mm-40) cc_final: 0.8694 (mm-40) REVERT: D 758 PHE cc_start: 0.9057 (t80) cc_final: 0.8818 (t80) REVERT: D 759 ARG cc_start: 0.8596 (mtp85) cc_final: 0.8198 (ttt180) REVERT: D 764 ARG cc_start: 0.8734 (ttp80) cc_final: 0.8498 (ttp80) REVERT: D 768 ASP cc_start: 0.8483 (t0) cc_final: 0.8165 (t0) REVERT: D 828 TYR cc_start: 0.8077 (m-80) cc_final: 0.7598 (m-80) REVERT: D 850 LYS cc_start: 0.8725 (mmtm) cc_final: 0.8449 (mmtm) REVERT: D 859 GLU cc_start: 0.8248 (tm-30) cc_final: 0.8038 (tm-30) REVERT: H 70 ASP cc_start: 0.8709 (t0) cc_final: 0.8401 (t0) REVERT: H 79 VAL cc_start: 0.9449 (m) cc_final: 0.9187 (p) REVERT: H 109 GLU cc_start: 0.8677 (tp30) cc_final: 0.8332 (tp30) REVERT: H 133 LYS cc_start: 0.9082 (mttm) cc_final: 0.8791 (mtmt) REVERT: H 187 LEU cc_start: 0.9450 (mt) cc_final: 0.9208 (pp) REVERT: H 221 GLN cc_start: 0.9197 (tp40) cc_final: 0.8913 (tm-30) REVERT: H 231 GLU cc_start: 0.8741 (mp0) cc_final: 0.8197 (mp0) REVERT: H 241 ARG cc_start: 0.8410 (ttp-110) cc_final: 0.8116 (ttm110) REVERT: H 280 ASP cc_start: 0.8284 (m-30) cc_final: 0.7826 (m-30) REVERT: H 309 ILE cc_start: 0.9205 (pt) cc_final: 0.8844 (mt) REVERT: H 317 ARG cc_start: 0.9097 (mtp180) cc_final: 0.8830 (mtp180) REVERT: H 318 ILE cc_start: 0.9040 (mt) cc_final: 0.8838 (mm) REVERT: H 356 ASP cc_start: 0.8335 (t0) cc_final: 0.7976 (t0) REVERT: H 394 MET cc_start: 0.8501 (ttt) cc_final: 0.8098 (ttt) REVERT: H 423 GLU cc_start: 0.7985 (mm-30) cc_final: 0.7550 (tp30) REVERT: H 426 ASP cc_start: 0.8346 (t0) cc_final: 0.8057 (t0) REVERT: H 473 ARG cc_start: 0.8792 (mtm110) cc_final: 0.8556 (mtm110) REVERT: H 505 VAL cc_start: 0.9372 (t) cc_final: 0.9165 (p) REVERT: H 529 ARG cc_start: 0.8272 (tpp80) cc_final: 0.7301 (tpp80) REVERT: H 534 ILE cc_start: 0.9118 (tp) cc_final: 0.8910 (tt) REVERT: H 536 GLU cc_start: 0.7248 (tm-30) cc_final: 0.6981 (tm-30) REVERT: H 585 GLU cc_start: 0.8033 (mm-30) cc_final: 0.7745 (mm-30) REVERT: H 607 LEU cc_start: 0.9312 (mt) cc_final: 0.9027 (mm) REVERT: H 611 LYS cc_start: 0.9387 (ttmt) cc_final: 0.9082 (ttmm) REVERT: H 641 LEU cc_start: 0.9163 (tp) cc_final: 0.8948 (tp) REVERT: H 686 GLU cc_start: 0.8787 (tp30) cc_final: 0.8555 (tp30) REVERT: H 701 ASP cc_start: 0.8607 (p0) cc_final: 0.8223 (p0) REVERT: H 705 MET cc_start: 0.7710 (ttm) cc_final: 0.7203 (mtt) REVERT: H 759 ARG cc_start: 0.8922 (mmm-85) cc_final: 0.7519 (ttt180) REVERT: H 766 MET cc_start: 0.8770 (mmt) cc_final: 0.8367 (mmm) REVERT: H 784 LYS cc_start: 0.8853 (tptp) cc_final: 0.8648 (tptp) REVERT: H 803 ASP cc_start: 0.8105 (t0) cc_final: 0.7865 (t0) REVERT: H 853 ILE cc_start: 0.9388 (tt) cc_final: 0.9124 (tp) REVERT: L 20 LEU cc_start: 0.9340 (mm) cc_final: 0.9013 (mm) REVERT: L 26 GLN cc_start: 0.8809 (tt0) cc_final: 0.8287 (tm-30) REVERT: L 138 GLU cc_start: 0.8796 (tm-30) cc_final: 0.8575 (tm-30) REVERT: L 154 TYR cc_start: 0.8062 (t80) cc_final: 0.7535 (t80) REVERT: L 243 MET cc_start: 0.7688 (ptt) cc_final: 0.7272 (ptt) REVERT: L 245 GLN cc_start: 0.8940 (tp40) cc_final: 0.8732 (tp40) REVERT: L 258 LYS cc_start: 0.8926 (mttt) cc_final: 0.8597 (mmtm) REVERT: L 306 LYS cc_start: 0.9206 (mmmm) cc_final: 0.8985 (mmmt) REVERT: E 83 VAL cc_start: 0.9324 (m) cc_final: 0.9121 (p) REVERT: E 134 VAL cc_start: 0.9561 (t) cc_final: 0.9330 (p) REVERT: E 147 ASP cc_start: 0.8436 (t0) cc_final: 0.8164 (t70) REVERT: E 157 GLU cc_start: 0.6657 (OUTLIER) cc_final: 0.6451 (tp30) REVERT: E 168 PHE cc_start: 0.8991 (p90) cc_final: 0.8500 (p90) REVERT: E 172 LEU cc_start: 0.9477 (mt) cc_final: 0.9180 (mt) REVERT: E 183 ILE cc_start: 0.9410 (mm) cc_final: 0.9195 (tp) REVERT: E 190 SER cc_start: 0.8689 (t) cc_final: 0.8464 (p) REVERT: E 283 ARG cc_start: 0.8467 (ttm110) cc_final: 0.8161 (mtt-85) REVERT: E 423 GLU cc_start: 0.7491 (mp0) cc_final: 0.7232 (mp0) REVERT: E 524 MET cc_start: 0.8955 (tpp) cc_final: 0.8483 (mmm) REVERT: E 536 GLU cc_start: 0.7905 (mm-30) cc_final: 0.7384 (mm-30) REVERT: E 620 MET cc_start: 0.8856 (ttm) cc_final: 0.8600 (ttm) REVERT: E 664 ARG cc_start: 0.8295 (mmm160) cc_final: 0.7653 (tpp80) REVERT: E 695 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8398 (mm-30) REVERT: E 705 MET cc_start: 0.8316 (ttp) cc_final: 0.7961 (ttm) REVERT: E 731 MET cc_start: 0.8790 (tpp) cc_final: 0.8371 (mmm) REVERT: E 759 ARG cc_start: 0.8804 (mtp85) cc_final: 0.8470 (tmt170) REVERT: E 770 ASP cc_start: 0.8582 (m-30) cc_final: 0.8202 (t0) REVERT: E 848 MET cc_start: 0.8345 (mmm) cc_final: 0.8116 (mmm) REVERT: E 850 LYS cc_start: 0.8817 (mmtm) cc_final: 0.8456 (mmmt) REVERT: E 859 GLU cc_start: 0.8389 (tm-30) cc_final: 0.8150 (tp30) REVERT: E 882 ARG cc_start: 0.7954 (ttp80) cc_final: 0.7596 (ptm160) REVERT: I 70 ASP cc_start: 0.8480 (t0) cc_final: 0.8153 (t0) REVERT: I 109 GLU cc_start: 0.8686 (tp30) cc_final: 0.8362 (tp30) REVERT: I 133 LYS cc_start: 0.9160 (mttm) cc_final: 0.8841 (mttm) REVERT: I 167 GLU cc_start: 0.7426 (tm-30) cc_final: 0.7016 (tm-30) REVERT: I 231 GLU cc_start: 0.8664 (mp0) cc_final: 0.8340 (mp0) REVERT: I 238 TRP cc_start: 0.8844 (t60) cc_final: 0.8489 (t60) REVERT: I 280 ASP cc_start: 0.8175 (m-30) cc_final: 0.7944 (m-30) REVERT: I 309 ILE cc_start: 0.9140 (pt) cc_final: 0.8769 (mt) REVERT: I 371 MET cc_start: 0.8827 (mtp) cc_final: 0.8594 (mtt) REVERT: I 409 MET cc_start: 0.8688 (mmt) cc_final: 0.8417 (mmm) REVERT: I 423 GLU cc_start: 0.7979 (mm-30) cc_final: 0.7534 (mm-30) REVERT: I 426 ASP cc_start: 0.8429 (t0) cc_final: 0.8178 (t0) REVERT: I 473 ARG cc_start: 0.8757 (mtm110) cc_final: 0.8236 (mtp85) REVERT: I 519 MET cc_start: 0.8877 (tpp) cc_final: 0.7901 (mmm) REVERT: I 522 PHE cc_start: 0.8894 (t80) cc_final: 0.8660 (t80) REVERT: I 529 ARG cc_start: 0.8685 (tpp80) cc_final: 0.8211 (tpp80) REVERT: I 585 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7807 (mm-30) REVERT: I 611 LYS cc_start: 0.9266 (ttmt) cc_final: 0.9037 (ttmt) REVERT: I 616 HIS cc_start: 0.9262 (OUTLIER) cc_final: 0.8569 (t-90) REVERT: I 619 LEU cc_start: 0.9028 (tp) cc_final: 0.8788 (tt) REVERT: I 643 ASP cc_start: 0.8200 (t70) cc_final: 0.7730 (t0) REVERT: I 655 SER cc_start: 0.9132 (t) cc_final: 0.8831 (p) REVERT: I 680 LYS cc_start: 0.9262 (mtmt) cc_final: 0.9043 (mtmm) REVERT: I 684 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7975 (mm-30) REVERT: I 701 ASP cc_start: 0.8528 (p0) cc_final: 0.8260 (p0) REVERT: I 759 ARG cc_start: 0.8909 (mmm-85) cc_final: 0.7526 (ttt180) REVERT: I 784 LYS cc_start: 0.8878 (ttmm) cc_final: 0.8611 (ttmm) REVERT: I 820 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7774 (tm-30) REVERT: I 835 THR cc_start: 0.9248 (t) cc_final: 0.9010 (p) REVERT: I 848 MET cc_start: 0.8644 (mmm) cc_final: 0.8418 (mmm) REVERT: M 154 TYR cc_start: 0.8016 (t80) cc_final: 0.6992 (t80) REVERT: M 258 LYS cc_start: 0.9194 (ptpp) cc_final: 0.8453 (mmtm) REVERT: M 286 PHE cc_start: 0.9115 (t80) cc_final: 0.8806 (t80) REVERT: M 301 GLU cc_start: 0.8498 (mm-30) cc_final: 0.8066 (tp30) REVERT: F 36 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8826 (mt) REVERT: F 95 MET cc_start: 0.7621 (mtp) cc_final: 0.7392 (mtm) REVERT: F 147 ASP cc_start: 0.8453 (t0) cc_final: 0.8229 (t70) REVERT: F 209 CYS cc_start: 0.8633 (t) cc_final: 0.8366 (t) REVERT: F 254 VAL cc_start: 0.9481 (t) cc_final: 0.9274 (m) REVERT: F 396 ARG cc_start: 0.8183 (mmm-85) cc_final: 0.7566 (mmm-85) REVERT: F 399 ASP cc_start: 0.8899 (m-30) cc_final: 0.8443 (m-30) REVERT: F 406 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8568 (mm) REVERT: F 503 MET cc_start: 0.8670 (tmm) cc_final: 0.8190 (tmm) REVERT: F 519 MET cc_start: 0.8897 (tpt) cc_final: 0.8648 (mmm) REVERT: F 536 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7779 (mm-30) REVERT: F 537 ASP cc_start: 0.8803 (m-30) cc_final: 0.8564 (m-30) REVERT: F 575 SER cc_start: 0.9023 (m) cc_final: 0.8742 (t) REVERT: F 591 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7230 (tm-30) REVERT: F 611 LYS cc_start: 0.9138 (ttmt) cc_final: 0.8822 (ttmm) REVERT: F 641 LEU cc_start: 0.9158 (tp) cc_final: 0.8861 (mp) REVERT: F 666 MET cc_start: 0.7840 (tmm) cc_final: 0.7593 (tmm) REVERT: F 671 MET cc_start: 0.9039 (tpp) cc_final: 0.8666 (tpp) REVERT: F 684 GLU cc_start: 0.8996 (tp30) cc_final: 0.8671 (tp30) REVERT: F 695 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8434 (mm-30) REVERT: F 696 ASP cc_start: 0.8697 (m-30) cc_final: 0.8441 (m-30) REVERT: F 750 ARG cc_start: 0.9082 (mtt180) cc_final: 0.8849 (mtt90) REVERT: F 759 ARG cc_start: 0.8740 (mtp85) cc_final: 0.8206 (tmt170) REVERT: F 767 ASP cc_start: 0.7566 (m-30) cc_final: 0.7365 (m-30) REVERT: F 768 ASP cc_start: 0.8432 (t0) cc_final: 0.8135 (t0) REVERT: F 771 TRP cc_start: 0.8908 (m100) cc_final: 0.8208 (m100) REVERT: F 850 LYS cc_start: 0.8844 (mmtm) cc_final: 0.8508 (mmtm) REVERT: F 884 MET cc_start: 0.7512 (tpt) cc_final: 0.7028 (tpp) REVERT: J 40 MET cc_start: 0.8506 (mmm) cc_final: 0.8254 (mmm) REVERT: J 70 ASP cc_start: 0.8386 (t0) cc_final: 0.7899 (t0) REVERT: J 109 GLU cc_start: 0.8696 (tp30) cc_final: 0.8215 (tp30) REVERT: J 113 GLN cc_start: 0.8694 (mp10) cc_final: 0.8428 (mp10) REVERT: J 133 LYS cc_start: 0.9237 (OUTLIER) cc_final: 0.8910 (tppt) REVERT: J 187 LEU cc_start: 0.9470 (mm) cc_final: 0.9132 (pp) REVERT: J 309 ILE cc_start: 0.9180 (pt) cc_final: 0.8790 (mt) REVERT: J 335 GLN cc_start: 0.8140 (tt0) cc_final: 0.7925 (tm-30) REVERT: J 399 ASP cc_start: 0.8270 (m-30) cc_final: 0.7977 (m-30) REVERT: J 423 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7522 (tp30) REVERT: J 426 ASP cc_start: 0.8383 (t0) cc_final: 0.7915 (t0) REVERT: J 529 ARG cc_start: 0.8520 (tpp80) cc_final: 0.7885 (mmm-85) REVERT: J 538 LEU cc_start: 0.9237 (mm) cc_final: 0.8948 (mt) REVERT: J 603 TYR cc_start: 0.8700 (t80) cc_final: 0.8354 (t80) REVERT: J 611 LYS cc_start: 0.9357 (ttmt) cc_final: 0.9151 (ttmt) REVERT: J 655 SER cc_start: 0.9257 (t) cc_final: 0.8981 (p) REVERT: J 701 ASP cc_start: 0.8617 (p0) cc_final: 0.8231 (p0) REVERT: J 728 TYR cc_start: 0.8722 (t80) cc_final: 0.8512 (t80) REVERT: J 746 TYR cc_start: 0.8890 (t80) cc_final: 0.8571 (t80) REVERT: J 759 ARG cc_start: 0.8974 (mmm-85) cc_final: 0.7643 (ttt180) REVERT: J 766 MET cc_start: 0.8782 (mmt) cc_final: 0.8409 (mmm) REVERT: J 780 THR cc_start: 0.8796 (m) cc_final: 0.8520 (t) REVERT: J 825 TYR cc_start: 0.8621 (m-80) cc_final: 0.8368 (m-10) REVERT: N 6 LEU cc_start: 0.8679 (tt) cc_final: 0.8318 (tt) REVERT: N 16 SER cc_start: 0.8781 (m) cc_final: 0.7975 (p) REVERT: N 138 GLU cc_start: 0.8848 (tm-30) cc_final: 0.8548 (tm-30) REVERT: N 243 MET cc_start: 0.7760 (ptt) cc_final: 0.7526 (ptt) REVERT: N 278 ASP cc_start: 0.8920 (p0) cc_final: 0.8713 (p0) REVERT: N 321 GLU cc_start: 0.8915 (mm-30) cc_final: 0.8670 (mm-30) REVERT: N 328 HIS cc_start: 0.8338 (m-70) cc_final: 0.8077 (m-70) REVERT: G 49 ASP cc_start: 0.7760 (t0) cc_final: 0.7554 (m-30) REVERT: G 118 ILE cc_start: 0.8496 (mp) cc_final: 0.8201 (mp) REVERT: G 147 ASP cc_start: 0.8361 (t0) cc_final: 0.8147 (t70) REVERT: G 182 MET cc_start: 0.8679 (mtp) cc_final: 0.8459 (mtm) REVERT: G 183 ILE cc_start: 0.9491 (OUTLIER) cc_final: 0.9074 (tp) REVERT: G 227 VAL cc_start: 0.9304 (p) cc_final: 0.8941 (t) REVERT: G 254 VAL cc_start: 0.9443 (t) cc_final: 0.9156 (p) REVERT: G 256 THR cc_start: 0.9178 (p) cc_final: 0.8917 (t) REVERT: G 265 TRP cc_start: 0.8656 (m100) cc_final: 0.8125 (m100) REVERT: G 356 ASP cc_start: 0.8316 (t70) cc_final: 0.7966 (t70) REVERT: G 357 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.7892 (mm) REVERT: G 365 MET cc_start: 0.7480 (mmt) cc_final: 0.7257 (mmm) REVERT: G 399 ASP cc_start: 0.8780 (m-30) cc_final: 0.8472 (m-30) REVERT: G 403 ASN cc_start: 0.8678 (t0) cc_final: 0.8465 (t0) REVERT: G 423 GLU cc_start: 0.7619 (mp0) cc_final: 0.6815 (pm20) REVERT: G 519 MET cc_start: 0.8663 (tpp) cc_final: 0.8398 (tpp) REVERT: G 532 GLN cc_start: 0.9047 (tm-30) cc_final: 0.8831 (tm-30) REVERT: G 537 ASP cc_start: 0.8678 (m-30) cc_final: 0.8429 (m-30) REVERT: G 538 LEU cc_start: 0.9298 (mp) cc_final: 0.9091 (mm) REVERT: G 555 ASP cc_start: 0.8476 (t0) cc_final: 0.8189 (t0) REVERT: G 557 ILE cc_start: 0.9145 (OUTLIER) cc_final: 0.8802 (tt) REVERT: G 611 LYS cc_start: 0.9141 (ttmt) cc_final: 0.8856 (ttmm) REVERT: G 614 MET cc_start: 0.8895 (tpp) cc_final: 0.8617 (tpt) REVERT: G 641 LEU cc_start: 0.9050 (tp) cc_final: 0.8839 (mt) REVERT: G 752 GLN cc_start: 0.8992 (mm-40) cc_final: 0.8444 (mm-40) REVERT: G 759 ARG cc_start: 0.8680 (mtp85) cc_final: 0.8443 (ttt180) REVERT: G 859 GLU cc_start: 0.8151 (tm-30) cc_final: 0.7905 (tm-30) REVERT: G 885 ASP cc_start: 0.7697 (t0) cc_final: 0.7468 (t70) REVERT: K 95 MET cc_start: 0.7125 (mtm) cc_final: 0.6905 (mmm) REVERT: K 133 LYS cc_start: 0.9099 (mttm) cc_final: 0.8803 (mtmm) REVERT: K 197 VAL cc_start: 0.9137 (t) cc_final: 0.8928 (p) REVERT: K 231 GLU cc_start: 0.8624 (mp0) cc_final: 0.8343 (mp0) REVERT: K 296 CYS cc_start: 0.8957 (m) cc_final: 0.8469 (m) REVERT: K 309 ILE cc_start: 0.9096 (pt) cc_final: 0.8824 (mm) REVERT: K 317 ARG cc_start: 0.9156 (mtp180) cc_final: 0.8885 (mtp-110) REVERT: K 318 ILE cc_start: 0.9208 (mt) cc_final: 0.8965 (mm) REVERT: K 343 ILE cc_start: 0.9489 (mt) cc_final: 0.9172 (mm) REVERT: K 348 MET cc_start: 0.8519 (mtm) cc_final: 0.8260 (mtt) REVERT: K 399 ASP cc_start: 0.8202 (m-30) cc_final: 0.7907 (m-30) REVERT: K 409 MET cc_start: 0.8947 (mmt) cc_final: 0.8375 (mmm) REVERT: K 442 ASP cc_start: 0.8154 (t70) cc_final: 0.7872 (t70) REVERT: K 473 ARG cc_start: 0.8697 (mtm110) cc_final: 0.8266 (mtm110) REVERT: K 532 GLN cc_start: 0.8995 (tp-100) cc_final: 0.8515 (tp40) REVERT: K 536 GLU cc_start: 0.7944 (mm-30) cc_final: 0.7274 (mm-30) REVERT: K 543 SER cc_start: 0.8979 (t) cc_final: 0.8600 (p) REVERT: K 592 MET cc_start: 0.8853 (mtm) cc_final: 0.8650 (mtm) REVERT: K 614 MET cc_start: 0.8909 (mtm) cc_final: 0.8696 (mtm) REVERT: K 619 LEU cc_start: 0.8975 (tp) cc_final: 0.8750 (tt) REVERT: K 643 ASP cc_start: 0.8295 (t70) cc_final: 0.7646 (t0) REVERT: K 652 MET cc_start: 0.9287 (mmm) cc_final: 0.9078 (mmp) REVERT: K 684 GLU cc_start: 0.8546 (tp30) cc_final: 0.8284 (tp30) REVERT: K 697 LEU cc_start: 0.8905 (mp) cc_final: 0.8604 (mm) REVERT: K 765 ILE cc_start: 0.9489 (tp) cc_final: 0.9268 (tp) REVERT: K 848 MET cc_start: 0.8361 (mmm) cc_final: 0.7223 (mmm) REVERT: O 138 GLU cc_start: 0.8791 (tm-30) cc_final: 0.8491 (tm-30) REVERT: O 139 ILE cc_start: 0.9505 (mm) cc_final: 0.9168 (mm) REVERT: O 171 LYS cc_start: 0.9147 (mmmm) cc_final: 0.8857 (mttt) REVERT: O 182 GLU cc_start: 0.8297 (pt0) cc_final: 0.8045 (pt0) REVERT: O 243 MET cc_start: 0.8030 (ptt) cc_final: 0.7677 (ptt) REVERT: O 274 ASN cc_start: 0.8753 (t0) cc_final: 0.8446 (t0) REVERT: O 286 PHE cc_start: 0.9096 (t80) cc_final: 0.8823 (t80) REVERT: O 306 LYS cc_start: 0.9111 (mmmm) cc_final: 0.8733 (mmmm) REVERT: O 322 PHE cc_start: 0.9513 (t80) cc_final: 0.9279 (t80) outliers start: 253 outliers final: 149 residues processed: 2548 average time/residue: 0.7122 time to fit residues: 3091.2916 Evaluate side-chains 2471 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 159 poor density : 2312 time to evaluate : 6.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 109 GLU Chi-restraints excluded: chain A residue 145 LEU Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 318 ILE Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 487 THR Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 509 LYS Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 743 GLN Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 163 VAL Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 525 VAL Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 741 VAL Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 237 ILE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 95 MET Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 224 ILE Chi-restraints excluded: chain D residue 318 ILE Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 783 VAL Chi-restraints excluded: chain D residue 826 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 145 LEU Chi-restraints excluded: chain H residue 239 LEU Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 326 ILE Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 477 ILE Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 700 THR Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 867 LEU Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 131 ILE Chi-restraints excluded: chain E residue 157 GLU Chi-restraints excluded: chain E residue 167 GLU Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 273 VAL Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 826 LEU Chi-restraints excluded: chain E residue 884 MET Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 477 ILE Chi-restraints excluded: chain I residue 525 VAL Chi-restraints excluded: chain I residue 581 ASN Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain I residue 795 LEU Chi-restraints excluded: chain I residue 820 GLU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain I residue 895 LYS Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 163 ILE Chi-restraints excluded: chain M residue 237 ILE Chi-restraints excluded: chain M residue 290 THR Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 286 ILE Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 492 MET Chi-restraints excluded: chain F residue 504 LEU Chi-restraints excluded: chain F residue 617 LEU Chi-restraints excluded: chain F residue 644 SER Chi-restraints excluded: chain F residue 732 LEU Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 849 THR Chi-restraints excluded: chain J residue 106 THR Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 145 LEU Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 505 VAL Chi-restraints excluded: chain J residue 525 VAL Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 741 VAL Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain N residue 131 ARG Chi-restraints excluded: chain N residue 163 ILE Chi-restraints excluded: chain N residue 266 GLU Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 278 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 357 LEU Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 557 ILE Chi-restraints excluded: chain G residue 627 VAL Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 778 LEU Chi-restraints excluded: chain G residue 826 LEU Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 148 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 454 THR Chi-restraints excluded: chain K residue 477 ILE Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 531 ASN Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 646 GLU Chi-restraints excluded: chain K residue 741 VAL Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain K residue 820 GLU Chi-restraints excluded: chain K residue 863 VAL Chi-restraints excluded: chain O residue 131 ARG Chi-restraints excluded: chain O residue 237 ILE Chi-restraints excluded: chain O residue 290 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 655 optimal weight: 9.9990 chunk 593 optimal weight: 0.9980 chunk 39 optimal weight: 0.9990 chunk 279 optimal weight: 5.9990 chunk 859 optimal weight: 4.9990 chunk 462 optimal weight: 8.9990 chunk 330 optimal weight: 7.9990 chunk 840 optimal weight: 8.9990 chunk 683 optimal weight: 10.0000 chunk 148 optimal weight: 3.9990 chunk 773 optimal weight: 7.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS A 467 HIS A 662 ASN A 743 GLN B 723 GLN C 245 GLN ** C 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 GLN D 244 HIS D 467 HIS ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 274 ASN E 244 HIS E 252 GLN ** E 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 743 GLN I 78 GLN ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 702 GLN M 161 GLN F 244 HIS ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 706 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 743 GLN F 888 GLN ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 274 ASN G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 531 ASN G 581 ASN G 743 GLN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 531 ASN ** O 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 161 GLN O 245 GLN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.077540 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2985 r_free = 0.2985 target = 0.067461 restraints weight = 199697.858| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3035 r_free = 0.3035 target = 0.070019 restraints weight = 91224.859| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.071681 restraints weight = 51252.798| |-----------------------------------------------------------------------------| r_work (final): 0.3070 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.3761 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 78745 Z= 0.295 Angle : 0.626 10.028 106780 Z= 0.323 Chirality : 0.045 0.316 11975 Planarity : 0.004 0.058 13815 Dihedral : 4.235 18.799 10675 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 7.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 3.63 % Allowed : 19.25 % Favored : 77.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.65 (0.09), residues: 9490 helix: 1.64 (0.08), residues: 4175 sheet: -0.19 (0.16), residues: 1065 loop : -0.59 (0.09), residues: 4250 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP E 637 HIS 0.015 0.001 HIS I 467 PHE 0.027 0.001 PHE D 636 TYR 0.033 0.002 TYR I 728 ARG 0.019 0.001 ARG E 807 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2675 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 305 poor density : 2370 time to evaluate : 6.825 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: A 49 ASP cc_start: 0.7469 (t0) cc_final: 0.7177 (m-30) REVERT: A 111 MET cc_start: 0.8648 (tmm) cc_final: 0.8054 (tmm) REVERT: A 158 VAL cc_start: 0.8485 (t) cc_final: 0.8179 (m) REVERT: A 203 ASP cc_start: 0.8482 (m-30) cc_final: 0.8240 (t0) REVERT: A 261 GLN cc_start: 0.8746 (tp40) cc_final: 0.8536 (tp40) REVERT: A 262 ASP cc_start: 0.8529 (p0) cc_final: 0.7785 (p0) REVERT: A 276 GLN cc_start: 0.8439 (tp40) cc_final: 0.8170 (tp40) REVERT: A 301 GLU cc_start: 0.7017 (mm-30) cc_final: 0.6750 (mm-30) REVERT: A 365 MET cc_start: 0.7272 (mmt) cc_final: 0.7042 (mmm) REVERT: A 423 GLU cc_start: 0.7619 (mt-10) cc_final: 0.7151 (mp0) REVERT: A 512 GLU cc_start: 0.8624 (mp0) cc_final: 0.8224 (mp0) REVERT: A 519 MET cc_start: 0.8948 (tpp) cc_final: 0.8486 (mmm) REVERT: A 536 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7736 (mm-30) REVERT: A 671 MET cc_start: 0.8817 (tpp) cc_final: 0.8513 (tpp) REVERT: A 698 MET cc_start: 0.8479 (mtm) cc_final: 0.7747 (mtm) REVERT: A 710 LEU cc_start: 0.9324 (tt) cc_final: 0.9074 (tp) REVERT: A 718 ILE cc_start: 0.9069 (OUTLIER) cc_final: 0.8443 (pt) REVERT: A 719 GLU cc_start: 0.8808 (mp0) cc_final: 0.8562 (mm-30) REVERT: A 731 MET cc_start: 0.8783 (tpp) cc_final: 0.8268 (mmm) REVERT: A 752 GLN cc_start: 0.9036 (mm-40) cc_final: 0.8543 (mm-40) REVERT: A 759 ARG cc_start: 0.8712 (mtp85) cc_final: 0.8055 (ttt-90) REVERT: A 767 ASP cc_start: 0.7652 (m-30) cc_final: 0.7395 (m-30) REVERT: A 771 TRP cc_start: 0.8968 (m100) cc_final: 0.8494 (m100) REVERT: A 848 MET cc_start: 0.8542 (mmp) cc_final: 0.7873 (mmm) REVERT: A 850 LYS cc_start: 0.8685 (mmtm) cc_final: 0.8474 (mmmt) REVERT: A 884 MET cc_start: 0.7631 (mmm) cc_final: 0.7219 (tpp) REVERT: A 885 ASP cc_start: 0.8097 (t0) cc_final: 0.7452 (t70) REVERT: B 70 ASP cc_start: 0.8900 (t0) cc_final: 0.8239 (t0) REVERT: B 77 GLU cc_start: 0.8362 (tp30) cc_final: 0.8035 (tp30) REVERT: B 95 MET cc_start: 0.7635 (pmm) cc_final: 0.7362 (pmm) REVERT: B 111 MET cc_start: 0.8991 (tpt) cc_final: 0.8660 (tpp) REVERT: B 128 SER cc_start: 0.9139 (t) cc_final: 0.8877 (p) REVERT: B 133 LYS cc_start: 0.9284 (mttm) cc_final: 0.8952 (ttmm) REVERT: B 221 GLN cc_start: 0.9349 (tp40) cc_final: 0.8997 (tp-100) REVERT: B 240 GLU cc_start: 0.8807 (tt0) cc_final: 0.8382 (tm-30) REVERT: B 241 ARG cc_start: 0.8638 (ttm110) cc_final: 0.8251 (ttm110) REVERT: B 259 ARG cc_start: 0.8307 (tpp80) cc_final: 0.7993 (ttm-80) REVERT: B 318 ILE cc_start: 0.8886 (mt) cc_final: 0.8637 (mm) REVERT: B 339 ASP cc_start: 0.8702 (m-30) cc_final: 0.8388 (m-30) REVERT: B 355 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8455 (mm) REVERT: B 371 MET cc_start: 0.8807 (mmt) cc_final: 0.8236 (mmt) REVERT: B 426 ASP cc_start: 0.8727 (t0) cc_final: 0.8389 (t0) REVERT: B 519 MET cc_start: 0.8601 (tpp) cc_final: 0.8353 (mmm) REVERT: B 524 MET cc_start: 0.9365 (mmt) cc_final: 0.8864 (mmm) REVERT: B 536 GLU cc_start: 0.7874 (tp30) cc_final: 0.7414 (tp30) REVERT: B 594 GLU cc_start: 0.7646 (tp30) cc_final: 0.7316 (tp30) REVERT: B 611 LYS cc_start: 0.9324 (ttmt) cc_final: 0.9062 (ttmm) REVERT: B 641 LEU cc_start: 0.9314 (tp) cc_final: 0.9028 (tp) REVERT: B 652 MET cc_start: 0.9331 (mmp) cc_final: 0.9071 (mmm) REVERT: B 680 LYS cc_start: 0.9306 (mtmt) cc_final: 0.9094 (mtpp) REVERT: B 701 ASP cc_start: 0.8799 (p0) cc_final: 0.8388 (p0) REVERT: B 702 GLN cc_start: 0.8781 (mm-40) cc_final: 0.8238 (mm110) REVERT: B 703 VAL cc_start: 0.8857 (t) cc_final: 0.8530 (m) REVERT: B 732 LEU cc_start: 0.9289 (mm) cc_final: 0.8855 (mm) REVERT: B 759 ARG cc_start: 0.8981 (mmm-85) cc_final: 0.7714 (ttt-90) REVERT: B 784 LYS cc_start: 0.8933 (tptt) cc_final: 0.8096 (tptt) REVERT: B 786 TYR cc_start: 0.8065 (m-80) cc_final: 0.7452 (m-10) REVERT: B 892 MET cc_start: 0.5260 (ttt) cc_final: 0.4599 (ttt) REVERT: C 20 LEU cc_start: 0.9387 (mm) cc_final: 0.9066 (mm) REVERT: C 26 GLN cc_start: 0.8935 (tt0) cc_final: 0.8407 (tm-30) REVERT: C 138 GLU cc_start: 0.8911 (tm-30) cc_final: 0.8606 (tm-30) REVERT: C 139 ILE cc_start: 0.9535 (mm) cc_final: 0.9141 (mm) REVERT: C 167 ARG cc_start: 0.8757 (ttm110) cc_final: 0.8196 (mtp85) REVERT: C 171 LYS cc_start: 0.9259 (mmtt) cc_final: 0.8782 (mppt) REVERT: C 185 GLU cc_start: 0.9008 (tp30) cc_final: 0.8677 (tp30) REVERT: C 191 ARG cc_start: 0.8908 (mmm160) cc_final: 0.8650 (mmm160) REVERT: C 306 LYS cc_start: 0.9140 (mmmm) cc_final: 0.8904 (mmmm) REVERT: C 328 HIS cc_start: 0.8475 (m-70) cc_final: 0.8119 (m-70) REVERT: D 40 MET cc_start: 0.8556 (mmp) cc_final: 0.8248 (mmp) REVERT: D 49 ASP cc_start: 0.8008 (t0) cc_final: 0.7544 (m-30) REVERT: D 51 MET cc_start: 0.6697 (pmm) cc_final: 0.6404 (pmm) REVERT: D 111 MET cc_start: 0.8688 (tmm) cc_final: 0.8138 (tmm) REVERT: D 254 VAL cc_start: 0.9526 (t) cc_final: 0.9258 (p) REVERT: D 356 ASP cc_start: 0.8454 (t0) cc_final: 0.8216 (t70) REVERT: D 423 GLU cc_start: 0.7391 (mp0) cc_final: 0.7035 (pm20) REVERT: D 426 ASP cc_start: 0.6817 (m-30) cc_final: 0.6477 (m-30) REVERT: D 461 GLU cc_start: 0.7655 (pm20) cc_final: 0.7383 (pm20) REVERT: D 503 MET cc_start: 0.8877 (tmm) cc_final: 0.8302 (tmm) REVERT: D 536 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7590 (mm-30) REVERT: D 555 ASP cc_start: 0.8604 (t0) cc_final: 0.8157 (t0) REVERT: D 611 LYS cc_start: 0.9202 (ttmt) cc_final: 0.8894 (ttmm) REVERT: D 695 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8689 (mm-30) REVERT: D 698 MET cc_start: 0.8436 (mtm) cc_final: 0.7677 (mtm) REVERT: D 704 TYR cc_start: 0.8479 (m-80) cc_final: 0.8245 (m-80) REVERT: D 724 GLU cc_start: 0.8100 (tm-30) cc_final: 0.7649 (tm-30) REVERT: D 750 ARG cc_start: 0.9133 (mtt180) cc_final: 0.8780 (mmt90) REVERT: D 752 GLN cc_start: 0.9236 (mm-40) cc_final: 0.8727 (mm-40) REVERT: D 758 PHE cc_start: 0.9130 (t80) cc_final: 0.8905 (t80) REVERT: D 759 ARG cc_start: 0.8688 (mtp85) cc_final: 0.8162 (ttt180) REVERT: D 764 ARG cc_start: 0.8825 (ttp80) cc_final: 0.8491 (ttp80) REVERT: D 768 ASP cc_start: 0.8591 (t0) cc_final: 0.8028 (t0) REVERT: D 850 LYS cc_start: 0.8722 (mmtm) cc_final: 0.8369 (mmtm) REVERT: D 859 GLU cc_start: 0.8373 (tm-30) cc_final: 0.7928 (tm-30) REVERT: H 109 GLU cc_start: 0.8880 (tp30) cc_final: 0.8489 (tp30) REVERT: H 167 GLU cc_start: 0.7676 (tm-30) cc_final: 0.7308 (tm-30) REVERT: H 187 LEU cc_start: 0.9462 (mt) cc_final: 0.9161 (pp) REVERT: H 188 ASP cc_start: 0.8782 (m-30) cc_final: 0.8310 (m-30) REVERT: H 231 GLU cc_start: 0.8830 (mp0) cc_final: 0.8334 (mp0) REVERT: H 280 ASP cc_start: 0.8458 (m-30) cc_final: 0.7922 (m-30) REVERT: H 309 ILE cc_start: 0.9236 (pt) cc_final: 0.8894 (mt) REVERT: H 317 ARG cc_start: 0.9175 (mtp180) cc_final: 0.8968 (mtp180) REVERT: H 318 ILE cc_start: 0.8959 (mt) cc_final: 0.8748 (mm) REVERT: H 348 MET cc_start: 0.8705 (mtm) cc_final: 0.8492 (mtp) REVERT: H 356 ASP cc_start: 0.8408 (t0) cc_final: 0.8102 (t0) REVERT: H 371 MET cc_start: 0.8872 (mtt) cc_final: 0.8668 (mtp) REVERT: H 394 MET cc_start: 0.8657 (ttt) cc_final: 0.8327 (ttt) REVERT: H 397 GLN cc_start: 0.8878 (mm110) cc_final: 0.8663 (mm-40) REVERT: H 409 MET cc_start: 0.9148 (mmt) cc_final: 0.8932 (mmm) REVERT: H 423 GLU cc_start: 0.8214 (mm-30) cc_final: 0.7656 (tp30) REVERT: H 426 ASP cc_start: 0.8554 (t0) cc_final: 0.8292 (t0) REVERT: H 473 ARG cc_start: 0.8770 (mtm110) cc_final: 0.7409 (mtp85) REVERT: H 505 VAL cc_start: 0.9309 (t) cc_final: 0.9090 (p) REVERT: H 522 PHE cc_start: 0.8984 (t80) cc_final: 0.8617 (t80) REVERT: H 529 ARG cc_start: 0.8423 (tpp80) cc_final: 0.7524 (tpp80) REVERT: H 532 GLN cc_start: 0.9199 (tp40) cc_final: 0.8863 (tp40) REVERT: H 541 VAL cc_start: 0.9146 (OUTLIER) cc_final: 0.8945 (p) REVERT: H 544 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8501 (mt) REVERT: H 585 GLU cc_start: 0.8078 (mm-30) cc_final: 0.7872 (mm-30) REVERT: H 607 LEU cc_start: 0.9273 (mt) cc_final: 0.9014 (mm) REVERT: H 611 LYS cc_start: 0.9405 (ttmt) cc_final: 0.9094 (ttmm) REVERT: H 641 LEU cc_start: 0.9225 (tp) cc_final: 0.8996 (tp) REVERT: H 701 ASP cc_start: 0.8752 (p0) cc_final: 0.8347 (p0) REVERT: H 705 MET cc_start: 0.8076 (ttm) cc_final: 0.7235 (mtt) REVERT: H 759 ARG cc_start: 0.9028 (mmm-85) cc_final: 0.7495 (ttt-90) REVERT: H 766 MET cc_start: 0.8915 (mmt) cc_final: 0.8551 (mmm) REVERT: H 772 VAL cc_start: 0.9123 (m) cc_final: 0.8892 (p) REVERT: H 784 LYS cc_start: 0.8880 (tptp) cc_final: 0.8545 (tptp) REVERT: H 803 ASP cc_start: 0.8113 (t0) cc_final: 0.7812 (t0) REVERT: L 20 LEU cc_start: 0.9344 (mm) cc_final: 0.9014 (mm) REVERT: L 26 GLN cc_start: 0.8879 (tt0) cc_final: 0.8268 (tm-30) REVERT: L 138 GLU cc_start: 0.8899 (tm-30) cc_final: 0.8668 (tm-30) REVERT: L 154 TYR cc_start: 0.8302 (t80) cc_final: 0.7695 (t80) REVERT: L 185 GLU cc_start: 0.8995 (tp30) cc_final: 0.8351 (mm-30) REVERT: L 243 MET cc_start: 0.7824 (ptt) cc_final: 0.7413 (ptt) REVERT: L 245 GLN cc_start: 0.8947 (tp40) cc_final: 0.8662 (tp40) REVERT: L 258 LYS cc_start: 0.8977 (mttt) cc_final: 0.8567 (mmtm) REVERT: E 38 GLU cc_start: 0.8570 (OUTLIER) cc_final: 0.7977 (mp0) REVERT: E 40 MET cc_start: 0.8586 (mmp) cc_final: 0.8352 (mmm) REVERT: E 83 VAL cc_start: 0.9322 (m) cc_final: 0.9080 (p) REVERT: E 147 ASP cc_start: 0.8589 (t0) cc_final: 0.8242 (t70) REVERT: E 167 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.8019 (tp30) REVERT: E 168 PHE cc_start: 0.9169 (p90) cc_final: 0.8634 (p90) REVERT: E 172 LEU cc_start: 0.9508 (mt) cc_final: 0.9166 (mt) REVERT: E 183 ILE cc_start: 0.9441 (mm) cc_final: 0.9123 (tp) REVERT: E 190 SER cc_start: 0.8750 (t) cc_final: 0.8528 (p) REVERT: E 225 GLU cc_start: 0.8899 (tm-30) cc_final: 0.8692 (tm-30) REVERT: E 423 GLU cc_start: 0.7482 (mp0) cc_final: 0.7171 (mp0) REVERT: E 536 GLU cc_start: 0.7998 (mm-30) cc_final: 0.7351 (mm-30) REVERT: E 620 MET cc_start: 0.9054 (ttm) cc_final: 0.8779 (ttm) REVERT: E 664 ARG cc_start: 0.8343 (mmm160) cc_final: 0.7743 (tpp80) REVERT: E 695 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8512 (mm-30) REVERT: E 710 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9078 (tt) REVERT: E 759 ARG cc_start: 0.8925 (mtp85) cc_final: 0.8513 (ttt180) REVERT: E 848 MET cc_start: 0.8257 (mmm) cc_final: 0.7936 (mmm) REVERT: E 850 LYS cc_start: 0.8799 (mmtm) cc_final: 0.8260 (mmmt) REVERT: I 109 GLU cc_start: 0.8842 (tp30) cc_final: 0.8425 (tp30) REVERT: I 111 MET cc_start: 0.8929 (tpt) cc_final: 0.8529 (tpt) REVERT: I 133 LYS cc_start: 0.9268 (mttm) cc_final: 0.9011 (mtpp) REVERT: I 167 GLU cc_start: 0.7607 (tm-30) cc_final: 0.7242 (tm-30) REVERT: I 231 GLU cc_start: 0.8815 (mp0) cc_final: 0.8584 (mp0) REVERT: I 280 ASP cc_start: 0.8397 (m-30) cc_final: 0.8165 (m-30) REVERT: I 309 ILE cc_start: 0.9166 (pt) cc_final: 0.8819 (mt) REVERT: I 316 GLN cc_start: 0.8884 (mp10) cc_final: 0.8584 (mp10) REVERT: I 371 MET cc_start: 0.8977 (mtp) cc_final: 0.8649 (mtp) REVERT: I 394 MET cc_start: 0.8630 (ttt) cc_final: 0.8244 (tpp) REVERT: I 409 MET cc_start: 0.8845 (mmt) cc_final: 0.8535 (mmm) REVERT: I 423 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7545 (tp30) REVERT: I 426 ASP cc_start: 0.8668 (t0) cc_final: 0.8359 (t0) REVERT: I 519 MET cc_start: 0.8943 (tpp) cc_final: 0.8414 (mmm) REVERT: I 611 LYS cc_start: 0.9308 (ttmt) cc_final: 0.8862 (ttmm) REVERT: I 619 LEU cc_start: 0.9079 (tp) cc_final: 0.8840 (tt) REVERT: I 643 ASP cc_start: 0.8498 (t70) cc_final: 0.7940 (t0) REVERT: I 655 SER cc_start: 0.9178 (t) cc_final: 0.8880 (p) REVERT: I 684 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8283 (mm-30) REVERT: I 701 ASP cc_start: 0.8847 (p0) cc_final: 0.8426 (p0) REVERT: I 759 ARG cc_start: 0.9026 (mmm-85) cc_final: 0.7618 (ttt-90) REVERT: I 784 LYS cc_start: 0.8952 (ttmm) cc_final: 0.8661 (ttmm) REVERT: I 835 THR cc_start: 0.9245 (t) cc_final: 0.9039 (p) REVERT: I 848 MET cc_start: 0.8653 (mmm) cc_final: 0.8354 (mmm) REVERT: I 892 MET cc_start: 0.8198 (tpp) cc_final: 0.7484 (mmm) REVERT: M 26 GLN cc_start: 0.8810 (tt0) cc_final: 0.8459 (tm-30) REVERT: M 131 ARG cc_start: 0.8035 (OUTLIER) cc_final: 0.7831 (mmp-170) REVERT: M 154 TYR cc_start: 0.8146 (t80) cc_final: 0.7185 (t80) REVERT: M 243 MET cc_start: 0.7960 (ptt) cc_final: 0.7705 (ptt) REVERT: M 258 LYS cc_start: 0.9225 (ptpp) cc_final: 0.8434 (mmtm) REVERT: M 286 PHE cc_start: 0.9152 (t80) cc_final: 0.8856 (t80) REVERT: M 301 GLU cc_start: 0.8591 (mm-30) cc_final: 0.8095 (tp30) REVERT: F 147 ASP cc_start: 0.8572 (t0) cc_final: 0.8323 (t70) REVERT: F 209 CYS cc_start: 0.8669 (t) cc_final: 0.8364 (t) REVERT: F 254 VAL cc_start: 0.9499 (t) cc_final: 0.9287 (m) REVERT: F 396 ARG cc_start: 0.8249 (mmm-85) cc_final: 0.7646 (mmm-85) REVERT: F 399 ASP cc_start: 0.8908 (m-30) cc_final: 0.8511 (m-30) REVERT: F 406 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8613 (mm) REVERT: F 423 GLU cc_start: 0.7404 (mp0) cc_final: 0.7159 (mp0) REVERT: F 503 MET cc_start: 0.8767 (tmm) cc_final: 0.8262 (tmm) REVERT: F 519 MET cc_start: 0.8948 (tpt) cc_final: 0.8694 (mmm) REVERT: F 536 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7815 (mm-30) REVERT: F 537 ASP cc_start: 0.8879 (m-30) cc_final: 0.8650 (m-30) REVERT: F 575 SER cc_start: 0.9119 (m) cc_final: 0.8850 (t) REVERT: F 591 GLU cc_start: 0.7638 (tm-30) cc_final: 0.7436 (tm-30) REVERT: F 611 LYS cc_start: 0.9149 (ttmt) cc_final: 0.8828 (ttmm) REVERT: F 641 LEU cc_start: 0.9144 (tp) cc_final: 0.8822 (mp) REVERT: F 671 MET cc_start: 0.9151 (tpp) cc_final: 0.8797 (tpp) REVERT: F 684 GLU cc_start: 0.9138 (tp30) cc_final: 0.8527 (tp30) REVERT: F 695 GLU cc_start: 0.8865 (mm-30) cc_final: 0.8228 (mm-30) REVERT: F 696 ASP cc_start: 0.8782 (m-30) cc_final: 0.8494 (m-30) REVERT: F 708 ASP cc_start: 0.7654 (OUTLIER) cc_final: 0.7391 (m-30) REVERT: F 750 ARG cc_start: 0.9187 (mtt180) cc_final: 0.8896 (mtt90) REVERT: F 752 GLN cc_start: 0.9130 (mm-40) cc_final: 0.8362 (tp-100) REVERT: F 759 ARG cc_start: 0.8849 (mtp85) cc_final: 0.8184 (tmt170) REVERT: F 767 ASP cc_start: 0.7540 (m-30) cc_final: 0.7313 (m-30) REVERT: F 768 ASP cc_start: 0.8671 (t0) cc_final: 0.8149 (t0) REVERT: F 850 LYS cc_start: 0.8810 (mmtm) cc_final: 0.8609 (mmtm) REVERT: F 885 ASP cc_start: 0.7702 (t0) cc_final: 0.7427 (t0) REVERT: J 40 MET cc_start: 0.8569 (mmm) cc_final: 0.8347 (mmp) REVERT: J 70 ASP cc_start: 0.8615 (t0) cc_final: 0.8164 (t0) REVERT: J 109 GLU cc_start: 0.8893 (tp30) cc_final: 0.8299 (tp30) REVERT: J 113 GLN cc_start: 0.8792 (mp10) cc_final: 0.8235 (mp10) REVERT: J 133 LYS cc_start: 0.9285 (OUTLIER) cc_final: 0.8912 (ttmm) REVERT: J 187 LEU cc_start: 0.9504 (mm) cc_final: 0.9143 (pp) REVERT: J 309 ILE cc_start: 0.9243 (pt) cc_final: 0.8771 (mt) REVERT: J 335 GLN cc_start: 0.8391 (tt0) cc_final: 0.8130 (tm-30) REVERT: J 399 ASP cc_start: 0.8424 (m-30) cc_final: 0.8104 (m-30) REVERT: J 423 GLU cc_start: 0.8190 (mm-30) cc_final: 0.7645 (tp30) REVERT: J 426 ASP cc_start: 0.8585 (t0) cc_final: 0.8283 (t0) REVERT: J 529 ARG cc_start: 0.8659 (tpp80) cc_final: 0.7982 (mmm-85) REVERT: J 538 LEU cc_start: 0.9235 (mm) cc_final: 0.9007 (mt) REVERT: J 611 LYS cc_start: 0.9356 (ttmt) cc_final: 0.9081 (ttmt) REVERT: J 652 MET cc_start: 0.9471 (mmm) cc_final: 0.9237 (mmm) REVERT: J 655 SER cc_start: 0.9325 (t) cc_final: 0.9051 (p) REVERT: J 701 ASP cc_start: 0.8766 (p0) cc_final: 0.8377 (p0) REVERT: J 728 TYR cc_start: 0.8886 (t80) cc_final: 0.8589 (t80) REVERT: J 759 ARG cc_start: 0.9099 (mmm-85) cc_final: 0.7748 (ttt180) REVERT: J 766 MET cc_start: 0.8953 (mmt) cc_final: 0.8569 (mmm) REVERT: J 780 THR cc_start: 0.8876 (m) cc_final: 0.8637 (t) REVERT: J 784 LYS cc_start: 0.8934 (ttmm) cc_final: 0.8646 (ttmm) REVERT: J 848 MET cc_start: 0.8431 (mmm) cc_final: 0.7242 (mmm) REVERT: N 6 LEU cc_start: 0.8533 (tt) cc_final: 0.8116 (tt) REVERT: N 26 GLN cc_start: 0.8787 (tt0) cc_final: 0.8311 (tm-30) REVERT: N 138 GLU cc_start: 0.8957 (tm-30) cc_final: 0.8603 (tm-30) REVERT: N 243 MET cc_start: 0.7914 (ptt) cc_final: 0.7692 (ptt) REVERT: N 274 ASN cc_start: 0.8721 (OUTLIER) cc_final: 0.8364 (m-40) REVERT: N 321 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8807 (mm-30) REVERT: N 328 HIS cc_start: 0.8478 (m-70) cc_final: 0.8187 (m-70) REVERT: G 49 ASP cc_start: 0.7821 (t0) cc_final: 0.7562 (m-30) REVERT: G 111 MET cc_start: 0.8955 (OUTLIER) cc_final: 0.8393 (tmm) REVERT: G 147 ASP cc_start: 0.8482 (t0) cc_final: 0.8270 (t70) REVERT: G 154 ARG cc_start: 0.9023 (mmm-85) cc_final: 0.8729 (mmm160) REVERT: G 157 GLU cc_start: 0.6716 (tp30) cc_final: 0.6473 (tp30) REVERT: G 183 ILE cc_start: 0.9495 (OUTLIER) cc_final: 0.9100 (tp) REVERT: G 254 VAL cc_start: 0.9492 (t) cc_final: 0.9243 (p) REVERT: G 256 THR cc_start: 0.9269 (p) cc_final: 0.9004 (t) REVERT: G 265 TRP cc_start: 0.8775 (m100) cc_final: 0.7984 (m100) REVERT: G 356 ASP cc_start: 0.8333 (t70) cc_final: 0.8069 (t70) REVERT: G 396 ARG cc_start: 0.8506 (mmm-85) cc_final: 0.7927 (mmm-85) REVERT: G 399 ASP cc_start: 0.8847 (m-30) cc_final: 0.8630 (m-30) REVERT: G 403 ASN cc_start: 0.8648 (t0) cc_final: 0.8424 (t0) REVERT: G 423 GLU cc_start: 0.7485 (mp0) cc_final: 0.6939 (pm20) REVERT: G 519 MET cc_start: 0.8881 (tpp) cc_final: 0.8530 (tpp) REVERT: G 532 GLN cc_start: 0.8911 (tm-30) cc_final: 0.8514 (tm-30) REVERT: G 537 ASP cc_start: 0.8494 (m-30) cc_final: 0.8245 (m-30) REVERT: G 555 ASP cc_start: 0.8614 (t0) cc_final: 0.8184 (t0) REVERT: G 611 LYS cc_start: 0.9129 (ttmt) cc_final: 0.8878 (ttmm) REVERT: G 641 LEU cc_start: 0.9001 (tp) cc_final: 0.8773 (mt) REVERT: G 709 MET cc_start: 0.8344 (mmm) cc_final: 0.8087 (mmm) REVERT: G 752 GLN cc_start: 0.9111 (mm-40) cc_final: 0.8518 (mm-40) REVERT: G 759 ARG cc_start: 0.8849 (mtp85) cc_final: 0.8466 (ttt180) REVERT: G 856 ARG cc_start: 0.8611 (mpp80) cc_final: 0.8196 (mtt-85) REVERT: G 859 GLU cc_start: 0.8287 (tm-30) cc_final: 0.7860 (tm-30) REVERT: G 885 ASP cc_start: 0.7863 (t0) cc_final: 0.7594 (t70) REVERT: K 70 ASP cc_start: 0.8850 (OUTLIER) cc_final: 0.8630 (t70) REVERT: K 95 MET cc_start: 0.7496 (mtm) cc_final: 0.7260 (mmm) REVERT: K 122 GLU cc_start: 0.8957 (mp0) cc_final: 0.8619 (mp0) REVERT: K 265 TRP cc_start: 0.8898 (m-10) cc_final: 0.8598 (m-10) REVERT: K 296 CYS cc_start: 0.8985 (m) cc_final: 0.8526 (m) REVERT: K 309 ILE cc_start: 0.9117 (pt) cc_final: 0.8806 (mm) REVERT: K 316 GLN cc_start: 0.9010 (mp10) cc_final: 0.8720 (mp10) REVERT: K 318 ILE cc_start: 0.9116 (mt) cc_final: 0.8830 (mm) REVERT: K 339 ASP cc_start: 0.8689 (m-30) cc_final: 0.8261 (m-30) REVERT: K 343 ILE cc_start: 0.9431 (mt) cc_final: 0.9123 (mm) REVERT: K 348 MET cc_start: 0.8709 (mtm) cc_final: 0.8469 (mtt) REVERT: K 371 MET cc_start: 0.8733 (mmt) cc_final: 0.8400 (mmt) REVERT: K 399 ASP cc_start: 0.8372 (m-30) cc_final: 0.8029 (m-30) REVERT: K 407 LEU cc_start: 0.8851 (OUTLIER) cc_final: 0.8387 (mm) REVERT: K 439 PHE cc_start: 0.8922 (m-80) cc_final: 0.8694 (m-10) REVERT: K 442 ASP cc_start: 0.8269 (t70) cc_final: 0.7966 (t70) REVERT: K 473 ARG cc_start: 0.8679 (mtm110) cc_final: 0.8309 (mtm110) REVERT: K 525 VAL cc_start: 0.9161 (OUTLIER) cc_final: 0.8850 (p) REVERT: K 532 GLN cc_start: 0.9060 (tp-100) cc_final: 0.8469 (tp40) REVERT: K 536 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7251 (mm-30) REVERT: K 543 SER cc_start: 0.8993 (t) cc_final: 0.8578 (p) REVERT: K 614 MET cc_start: 0.9085 (mtm) cc_final: 0.8845 (mtm) REVERT: K 619 LEU cc_start: 0.9014 (tp) cc_final: 0.8791 (tt) REVERT: K 628 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8441 (mp) REVERT: K 643 ASP cc_start: 0.8547 (t70) cc_final: 0.7962 (t0) REVERT: K 667 MET cc_start: 0.9008 (mmm) cc_final: 0.8767 (mmm) REVERT: K 684 GLU cc_start: 0.8770 (tp30) cc_final: 0.8444 (tp30) REVERT: K 765 ILE cc_start: 0.9502 (tp) cc_final: 0.9299 (tp) REVERT: K 784 LYS cc_start: 0.8930 (ttmm) cc_final: 0.8466 (ttmm) REVERT: O 138 GLU cc_start: 0.8921 (tm-30) cc_final: 0.8579 (tm-30) REVERT: O 139 ILE cc_start: 0.9538 (mm) cc_final: 0.9183 (mm) REVERT: O 167 ARG cc_start: 0.8732 (mtp-110) cc_final: 0.8437 (mtp-110) REVERT: O 171 LYS cc_start: 0.9245 (mmmm) cc_final: 0.8915 (mttt) REVERT: O 182 GLU cc_start: 0.8466 (pt0) cc_final: 0.8245 (pt0) REVERT: O 243 MET cc_start: 0.8068 (ptt) cc_final: 0.7613 (ptt) REVERT: O 245 GLN cc_start: 0.8941 (OUTLIER) cc_final: 0.8535 (tp40) REVERT: O 251 MET cc_start: 0.8373 (tmm) cc_final: 0.7727 (tmm) REVERT: O 274 ASN cc_start: 0.8806 (t0) cc_final: 0.8559 (t0) REVERT: O 286 PHE cc_start: 0.9144 (t80) cc_final: 0.8890 (t80) REVERT: O 306 LYS cc_start: 0.9185 (mmmm) cc_final: 0.8765 (mmmm) outliers start: 305 outliers final: 197 residues processed: 2514 average time/residue: 0.7136 time to fit residues: 3069.1217 Evaluate side-chains 2467 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 216 poor density : 2251 time to evaluate : 6.660 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 145 LEU Chi-restraints excluded: chain A residue 182 MET Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 487 THR Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 617 LEU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 743 GLN Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 163 VAL Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 477 ILE Chi-restraints excluded: chain B residue 620 MET Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 661 ILE Chi-restraints excluded: chain B residue 700 THR Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 237 ILE Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 279 VAL Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 95 MET Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 224 ILE Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 318 ILE Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 348 MET Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 610 MET Chi-restraints excluded: chain D residue 666 MET Chi-restraints excluded: chain D residue 718 ILE Chi-restraints excluded: chain D residue 729 THR Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 191 ILE Chi-restraints excluded: chain H residue 254 VAL Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 273 VAL Chi-restraints excluded: chain H residue 326 ILE Chi-restraints excluded: chain H residue 331 THR Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 475 CYS Chi-restraints excluded: chain H residue 512 GLU Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 544 LEU Chi-restraints excluded: chain H residue 700 THR Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 778 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 863 VAL Chi-restraints excluded: chain H residue 867 LEU Chi-restraints excluded: chain H residue 882 ARG Chi-restraints excluded: chain L residue 27 ILE Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 158 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 180 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 272 VAL Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 279 VAL Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain L residue 298 VAL Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 38 GLU Chi-restraints excluded: chain E residue 69 ASP Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 131 ILE Chi-restraints excluded: chain E residue 167 GLU Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 273 VAL Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 710 LEU Chi-restraints excluded: chain E residue 729 THR Chi-restraints excluded: chain E residue 732 LEU Chi-restraints excluded: chain E residue 743 GLN Chi-restraints excluded: chain E residue 826 LEU Chi-restraints excluded: chain E residue 849 THR Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 191 ILE Chi-restraints excluded: chain I residue 390 LEU Chi-restraints excluded: chain I residue 477 ILE Chi-restraints excluded: chain I residue 525 VAL Chi-restraints excluded: chain I residue 537 ASP Chi-restraints excluded: chain I residue 700 THR Chi-restraints excluded: chain I residue 795 LEU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 131 ARG Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain M residue 290 THR Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 156 MET Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 286 ILE Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 487 THR Chi-restraints excluded: chain F residue 492 MET Chi-restraints excluded: chain F residue 504 LEU Chi-restraints excluded: chain F residue 527 PHE Chi-restraints excluded: chain F residue 617 LEU Chi-restraints excluded: chain F residue 644 SER Chi-restraints excluded: chain F residue 708 ASP Chi-restraints excluded: chain F residue 743 GLN Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 826 LEU Chi-restraints excluded: chain F residue 849 THR Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 210 SER Chi-restraints excluded: chain J residue 331 THR Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 575 SER Chi-restraints excluded: chain J residue 599 ILE Chi-restraints excluded: chain J residue 620 MET Chi-restraints excluded: chain J residue 700 THR Chi-restraints excluded: chain J residue 741 VAL Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 833 SER Chi-restraints excluded: chain N residue 151 ILE Chi-restraints excluded: chain N residue 162 ILE Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain N residue 274 ASN Chi-restraints excluded: chain N residue 279 VAL Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 531 ASN Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 826 LEU Chi-restraints excluded: chain G residue 849 THR Chi-restraints excluded: chain K residue 70 ASP Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 134 VAL Chi-restraints excluded: chain K residue 148 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 256 THR Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 407 LEU Chi-restraints excluded: chain K residue 411 ASN Chi-restraints excluded: chain K residue 454 THR Chi-restraints excluded: chain K residue 477 ILE Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 525 VAL Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 628 LEU Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain K residue 863 VAL Chi-restraints excluded: chain K residue 895 LYS Chi-restraints excluded: chain O residue 27 ILE Chi-restraints excluded: chain O residue 131 ARG Chi-restraints excluded: chain O residue 245 GLN Chi-restraints excluded: chain O residue 272 VAL Chi-restraints excluded: chain O residue 290 THR Chi-restraints excluded: chain O residue 298 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 893 optimal weight: 0.3980 chunk 8 optimal weight: 7.9990 chunk 272 optimal weight: 3.9990 chunk 659 optimal weight: 6.9990 chunk 578 optimal weight: 0.8980 chunk 97 optimal weight: 7.9990 chunk 860 optimal weight: 4.9990 chunk 126 optimal weight: 6.9990 chunk 571 optimal weight: 2.9990 chunk 431 optimal weight: 0.0980 chunk 682 optimal weight: 8.9990 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS A 532 GLN A 581 ASN A 743 GLN B 335 GLN B 723 GLN D 244 HIS ** D 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 723 GLN L 274 ASN L 328 HIS E 252 GLN E 397 GLN E 706 HIS E 743 GLN I 78 GLN ** I 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 706 HIS F 743 GLN ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 805 ASN N 245 GLN N 274 ASN G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 531 ASN G 581 ASN G 706 HIS ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 245 GLN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3162 r_free = 0.3162 target = 0.076864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2962 r_free = 0.2962 target = 0.066492 restraints weight = 198477.560| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3012 r_free = 0.3012 target = 0.069098 restraints weight = 90465.775| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3045 r_free = 0.3045 target = 0.070793 restraints weight = 50872.317| |-----------------------------------------------------------------------------| r_work (final): 0.3026 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8399 moved from start: 0.3922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 78745 Z= 0.198 Angle : 0.615 12.343 106780 Z= 0.310 Chirality : 0.044 0.289 11975 Planarity : 0.004 0.058 13815 Dihedral : 4.164 18.682 10675 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer: Outliers : 3.38 % Allowed : 20.88 % Favored : 75.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.66 (0.09), residues: 9490 helix: 1.63 (0.08), residues: 4185 sheet: -0.17 (0.16), residues: 1065 loop : -0.58 (0.09), residues: 4240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP N 132 HIS 0.013 0.001 HIS K 467 PHE 0.024 0.001 PHE K 522 TYR 0.035 0.001 TYR I 728 ARG 0.013 0.000 ARG E 807 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2623 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 284 poor density : 2339 time to evaluate : 6.764 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: A 49 ASP cc_start: 0.7403 (t0) cc_final: 0.7103 (m-30) REVERT: A 51 MET cc_start: 0.6238 (pmm) cc_final: 0.5808 (pmm) REVERT: A 111 MET cc_start: 0.8651 (tmm) cc_final: 0.8003 (tmm) REVERT: A 158 VAL cc_start: 0.8435 (t) cc_final: 0.8166 (m) REVERT: A 203 ASP cc_start: 0.8487 (m-30) cc_final: 0.8244 (t0) REVERT: A 211 GLU cc_start: 0.7041 (tm-30) cc_final: 0.6786 (tm-30) REVERT: A 261 GLN cc_start: 0.8784 (tp40) cc_final: 0.8567 (tp40) REVERT: A 262 ASP cc_start: 0.8488 (p0) cc_final: 0.7679 (p0) REVERT: A 276 GLN cc_start: 0.8377 (tp40) cc_final: 0.8062 (tp40) REVERT: A 301 GLU cc_start: 0.6955 (mm-30) cc_final: 0.6698 (mm-30) REVERT: A 409 MET cc_start: 0.8333 (mmp) cc_final: 0.8102 (mmp) REVERT: A 423 GLU cc_start: 0.7549 (mt-10) cc_final: 0.7145 (mp0) REVERT: A 512 GLU cc_start: 0.8607 (mp0) cc_final: 0.8217 (mp0) REVERT: A 519 MET cc_start: 0.8909 (tpp) cc_final: 0.8420 (mmm) REVERT: A 536 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7480 (mm-30) REVERT: A 614 MET cc_start: 0.8952 (mmm) cc_final: 0.8741 (tpt) REVERT: A 667 MET cc_start: 0.8662 (mmm) cc_final: 0.8380 (mmm) REVERT: A 671 MET cc_start: 0.8831 (tpp) cc_final: 0.8526 (tpp) REVERT: A 695 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8656 (mm-30) REVERT: A 698 MET cc_start: 0.8457 (mtm) cc_final: 0.7332 (mtm) REVERT: A 718 ILE cc_start: 0.9043 (OUTLIER) cc_final: 0.8431 (pt) REVERT: A 719 GLU cc_start: 0.8756 (mp0) cc_final: 0.8494 (mm-30) REVERT: A 752 GLN cc_start: 0.9044 (mm-40) cc_final: 0.8524 (mm-40) REVERT: A 759 ARG cc_start: 0.8709 (mtp85) cc_final: 0.8065 (ttt180) REVERT: A 767 ASP cc_start: 0.7727 (m-30) cc_final: 0.7446 (m-30) REVERT: A 771 TRP cc_start: 0.8904 (m100) cc_final: 0.8443 (m100) REVERT: A 848 MET cc_start: 0.8455 (mmp) cc_final: 0.8152 (mmm) REVERT: A 850 LYS cc_start: 0.8698 (mmtm) cc_final: 0.8492 (mmtm) REVERT: A 884 MET cc_start: 0.7622 (mmm) cc_final: 0.7074 (tpp) REVERT: A 885 ASP cc_start: 0.8042 (t0) cc_final: 0.7404 (t70) REVERT: B 70 ASP cc_start: 0.8943 (t0) cc_final: 0.8278 (t0) REVERT: B 77 GLU cc_start: 0.8432 (tp30) cc_final: 0.8053 (tp30) REVERT: B 95 MET cc_start: 0.7745 (pmm) cc_final: 0.7515 (pmm) REVERT: B 107 TYR cc_start: 0.9255 (t80) cc_final: 0.9007 (t80) REVERT: B 111 MET cc_start: 0.9020 (tpt) cc_final: 0.8604 (tpp) REVERT: B 128 SER cc_start: 0.9109 (t) cc_final: 0.8846 (p) REVERT: B 133 LYS cc_start: 0.9328 (mttm) cc_final: 0.8984 (ttmm) REVERT: B 221 GLN cc_start: 0.9345 (tp40) cc_final: 0.9084 (tp-100) REVERT: B 231 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8698 (mp0) REVERT: B 240 GLU cc_start: 0.8827 (tt0) cc_final: 0.8432 (tm-30) REVERT: B 241 ARG cc_start: 0.8637 (ttm110) cc_final: 0.8229 (ttm110) REVERT: B 259 ARG cc_start: 0.8299 (tpp80) cc_final: 0.7960 (ttm-80) REVERT: B 317 ARG cc_start: 0.9206 (mtp180) cc_final: 0.8904 (mtp-110) REVERT: B 318 ILE cc_start: 0.8861 (mt) cc_final: 0.8625 (mm) REVERT: B 335 GLN cc_start: 0.8387 (OUTLIER) cc_final: 0.8171 (tm-30) REVERT: B 339 ASP cc_start: 0.8717 (m-30) cc_final: 0.8332 (m-30) REVERT: B 355 LEU cc_start: 0.8597 (OUTLIER) cc_final: 0.8338 (mm) REVERT: B 371 MET cc_start: 0.8772 (mmt) cc_final: 0.8199 (mmt) REVERT: B 394 MET cc_start: 0.8443 (ttt) cc_final: 0.8130 (tpp) REVERT: B 426 ASP cc_start: 0.8722 (t0) cc_final: 0.8387 (t0) REVERT: B 473 ARG cc_start: 0.8690 (mtm110) cc_final: 0.7651 (mtp85) REVERT: B 524 MET cc_start: 0.9315 (mmt) cc_final: 0.8791 (mmm) REVERT: B 536 GLU cc_start: 0.7824 (tp30) cc_final: 0.7405 (tp30) REVERT: B 571 VAL cc_start: 0.9129 (m) cc_final: 0.8915 (p) REVERT: B 594 GLU cc_start: 0.7714 (tp30) cc_final: 0.7427 (tp30) REVERT: B 611 LYS cc_start: 0.9291 (ttmt) cc_final: 0.8826 (ttmm) REVERT: B 641 LEU cc_start: 0.9270 (tp) cc_final: 0.9006 (tp) REVERT: B 652 MET cc_start: 0.9294 (mmp) cc_final: 0.9031 (mmm) REVERT: B 667 MET cc_start: 0.8806 (tpp) cc_final: 0.8512 (ptp) REVERT: B 680 LYS cc_start: 0.9293 (mtmt) cc_final: 0.9036 (mtpp) REVERT: B 701 ASP cc_start: 0.8801 (p0) cc_final: 0.8323 (p0) REVERT: B 702 GLN cc_start: 0.8786 (mm-40) cc_final: 0.8219 (mm110) REVERT: B 703 VAL cc_start: 0.8857 (t) cc_final: 0.8525 (m) REVERT: B 723 GLN cc_start: 0.8697 (OUTLIER) cc_final: 0.8214 (tp40) REVERT: B 732 LEU cc_start: 0.9332 (mm) cc_final: 0.8859 (mm) REVERT: B 759 ARG cc_start: 0.8953 (mmm-85) cc_final: 0.7476 (ttt180) REVERT: B 766 MET cc_start: 0.8794 (mmt) cc_final: 0.8543 (mmm) REVERT: B 786 TYR cc_start: 0.8107 (m-80) cc_final: 0.7751 (m-10) REVERT: B 892 MET cc_start: 0.5274 (ttt) cc_final: 0.4570 (ttt) REVERT: C 20 LEU cc_start: 0.9376 (mm) cc_final: 0.9049 (mm) REVERT: C 26 GLN cc_start: 0.8992 (tt0) cc_final: 0.8451 (tm-30) REVERT: C 138 GLU cc_start: 0.8903 (tm-30) cc_final: 0.8606 (tm-30) REVERT: C 139 ILE cc_start: 0.9516 (mm) cc_final: 0.9110 (mm) REVERT: C 185 GLU cc_start: 0.8961 (tp30) cc_final: 0.8144 (tp30) REVERT: C 191 ARG cc_start: 0.8913 (mmm160) cc_final: 0.8645 (mmm160) REVERT: C 243 MET cc_start: 0.8186 (ptt) cc_final: 0.7072 (ptt) REVERT: C 328 HIS cc_start: 0.8449 (m-70) cc_final: 0.8220 (m-70) REVERT: D 40 MET cc_start: 0.8558 (mmp) cc_final: 0.8252 (mmp) REVERT: D 49 ASP cc_start: 0.7974 (t0) cc_final: 0.7629 (m-30) REVERT: D 111 MET cc_start: 0.8707 (tmm) cc_final: 0.8190 (tmm) REVERT: D 252 GLN cc_start: 0.8049 (pp30) cc_final: 0.7589 (pp30) REVERT: D 254 VAL cc_start: 0.9513 (t) cc_final: 0.9253 (p) REVERT: D 343 ILE cc_start: 0.9266 (OUTLIER) cc_final: 0.9062 (tp) REVERT: D 356 ASP cc_start: 0.8426 (t0) cc_final: 0.8188 (t70) REVERT: D 423 GLU cc_start: 0.7304 (mp0) cc_final: 0.6785 (pm20) REVERT: D 461 GLU cc_start: 0.7618 (pm20) cc_final: 0.7321 (pm20) REVERT: D 503 MET cc_start: 0.8863 (tmm) cc_final: 0.8292 (tmm) REVERT: D 536 GLU cc_start: 0.7996 (mm-30) cc_final: 0.7555 (mm-30) REVERT: D 555 ASP cc_start: 0.8544 (t0) cc_final: 0.8253 (t0) REVERT: D 611 LYS cc_start: 0.9175 (ttmt) cc_final: 0.8963 (ttmm) REVERT: D 695 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8586 (mm-30) REVERT: D 698 MET cc_start: 0.8416 (mtm) cc_final: 0.7585 (mtm) REVERT: D 704 TYR cc_start: 0.8472 (m-80) cc_final: 0.8259 (m-80) REVERT: D 724 GLU cc_start: 0.8085 (tm-30) cc_final: 0.7580 (tm-30) REVERT: D 750 ARG cc_start: 0.9128 (mtt180) cc_final: 0.8764 (mmt90) REVERT: D 752 GLN cc_start: 0.9231 (mm-40) cc_final: 0.8713 (mm-40) REVERT: D 758 PHE cc_start: 0.9111 (t80) cc_final: 0.8900 (t80) REVERT: D 759 ARG cc_start: 0.8675 (mtp85) cc_final: 0.8146 (ttt180) REVERT: D 764 ARG cc_start: 0.8815 (ttp80) cc_final: 0.8505 (ttp80) REVERT: D 768 ASP cc_start: 0.8645 (t0) cc_final: 0.8118 (t0) REVERT: D 850 LYS cc_start: 0.8687 (mmtm) cc_final: 0.8313 (mmtm) REVERT: H 70 ASP cc_start: 0.8884 (t0) cc_final: 0.8486 (t0) REVERT: H 109 GLU cc_start: 0.8882 (tp30) cc_final: 0.8484 (tp30) REVERT: H 133 LYS cc_start: 0.9166 (mttm) cc_final: 0.8834 (mtmt) REVERT: H 187 LEU cc_start: 0.9464 (mt) cc_final: 0.9152 (pp) REVERT: H 188 ASP cc_start: 0.8768 (m-30) cc_final: 0.8349 (m-30) REVERT: H 231 GLU cc_start: 0.8836 (mp0) cc_final: 0.8338 (mp0) REVERT: H 241 ARG cc_start: 0.8490 (ttp-110) cc_final: 0.8173 (ttm110) REVERT: H 280 ASP cc_start: 0.8436 (m-30) cc_final: 0.7880 (m-30) REVERT: H 309 ILE cc_start: 0.9198 (pt) cc_final: 0.8899 (mt) REVERT: H 317 ARG cc_start: 0.9152 (mtp180) cc_final: 0.8913 (mtp180) REVERT: H 348 MET cc_start: 0.8669 (mtm) cc_final: 0.8466 (mtp) REVERT: H 356 ASP cc_start: 0.8375 (t0) cc_final: 0.8093 (t0) REVERT: H 371 MET cc_start: 0.8854 (mtt) cc_final: 0.8352 (mmt) REVERT: H 394 MET cc_start: 0.8595 (ttt) cc_final: 0.8249 (ttt) REVERT: H 397 GLN cc_start: 0.8878 (mm110) cc_final: 0.8646 (mm-40) REVERT: H 409 MET cc_start: 0.9105 (mmt) cc_final: 0.8857 (mmm) REVERT: H 423 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7660 (tp30) REVERT: H 426 ASP cc_start: 0.8537 (t0) cc_final: 0.8292 (t0) REVERT: H 439 PHE cc_start: 0.8878 (m-80) cc_final: 0.8572 (m-80) REVERT: H 456 ASP cc_start: 0.8573 (p0) cc_final: 0.8306 (p0) REVERT: H 473 ARG cc_start: 0.8714 (mtm110) cc_final: 0.7353 (mtp85) REVERT: H 505 VAL cc_start: 0.9246 (t) cc_final: 0.9038 (p) REVERT: H 522 PHE cc_start: 0.8976 (t80) cc_final: 0.8718 (t80) REVERT: H 529 ARG cc_start: 0.8430 (tpp80) cc_final: 0.7515 (tpp80) REVERT: H 532 GLN cc_start: 0.9166 (tp40) cc_final: 0.8804 (tp40) REVERT: H 544 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8539 (mt) REVERT: H 585 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7855 (mm-30) REVERT: H 607 LEU cc_start: 0.9241 (mt) cc_final: 0.8999 (mm) REVERT: H 611 LYS cc_start: 0.9397 (ttmt) cc_final: 0.9083 (ttmm) REVERT: H 641 LEU cc_start: 0.9194 (tp) cc_final: 0.8972 (tp) REVERT: H 701 ASP cc_start: 0.8759 (p0) cc_final: 0.8334 (p0) REVERT: H 705 MET cc_start: 0.8049 (ttm) cc_final: 0.7270 (mtt) REVERT: H 759 ARG cc_start: 0.8989 (mmm-85) cc_final: 0.7583 (ttt-90) REVERT: H 766 MET cc_start: 0.8908 (mmt) cc_final: 0.8529 (mmm) REVERT: H 772 VAL cc_start: 0.9193 (m) cc_final: 0.8984 (p) REVERT: H 784 LYS cc_start: 0.8915 (tptp) cc_final: 0.8532 (tptp) REVERT: H 803 ASP cc_start: 0.8072 (t0) cc_final: 0.7765 (t0) REVERT: L 20 LEU cc_start: 0.9330 (mm) cc_final: 0.9086 (mm) REVERT: L 26 GLN cc_start: 0.8878 (tt0) cc_final: 0.8267 (tm-30) REVERT: L 138 GLU cc_start: 0.8908 (tm-30) cc_final: 0.8656 (tm-30) REVERT: L 154 TYR cc_start: 0.8321 (t80) cc_final: 0.7743 (t80) REVERT: L 183 GLN cc_start: 0.9398 (tm-30) cc_final: 0.8948 (tm-30) REVERT: L 243 MET cc_start: 0.7801 (ptt) cc_final: 0.7169 (ptt) REVERT: L 245 GLN cc_start: 0.8922 (tp40) cc_final: 0.8600 (tp40) REVERT: L 258 LYS cc_start: 0.8979 (mttt) cc_final: 0.8601 (mmtm) REVERT: E 38 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.7959 (mp0) REVERT: E 40 MET cc_start: 0.8596 (mmp) cc_final: 0.8389 (mmm) REVERT: E 147 ASP cc_start: 0.8592 (t0) cc_final: 0.8238 (t70) REVERT: E 167 GLU cc_start: 0.8238 (tp30) cc_final: 0.7969 (tp30) REVERT: E 168 PHE cc_start: 0.9153 (p90) cc_final: 0.8634 (p90) REVERT: E 172 LEU cc_start: 0.9569 (mt) cc_final: 0.9241 (mt) REVERT: E 183 ILE cc_start: 0.9419 (mm) cc_final: 0.9108 (tp) REVERT: E 283 ARG cc_start: 0.8566 (ttm110) cc_final: 0.8247 (mtt-85) REVERT: E 423 GLU cc_start: 0.7444 (mp0) cc_final: 0.7123 (mp0) REVERT: E 620 MET cc_start: 0.9056 (ttm) cc_final: 0.8774 (ttm) REVERT: E 664 ARG cc_start: 0.8315 (mmm160) cc_final: 0.7741 (tpp80) REVERT: E 667 MET cc_start: 0.8557 (mmm) cc_final: 0.8308 (mmp) REVERT: E 695 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8535 (mm-30) REVERT: E 759 ARG cc_start: 0.8930 (mtp85) cc_final: 0.8486 (ttt180) REVERT: E 850 LYS cc_start: 0.8764 (mmtm) cc_final: 0.8214 (mmmt) REVERT: I 70 ASP cc_start: 0.8712 (t0) cc_final: 0.7998 (t0) REVERT: I 109 GLU cc_start: 0.8848 (tp30) cc_final: 0.8417 (tp30) REVERT: I 133 LYS cc_start: 0.9267 (mttm) cc_final: 0.9050 (mtpp) REVERT: I 167 GLU cc_start: 0.7605 (tm-30) cc_final: 0.7084 (tm-30) REVERT: I 231 GLU cc_start: 0.8811 (mp0) cc_final: 0.8584 (mp0) REVERT: I 238 TRP cc_start: 0.8760 (t60) cc_final: 0.8515 (t60) REVERT: I 280 ASP cc_start: 0.8394 (m-30) cc_final: 0.8135 (m-30) REVERT: I 309 ILE cc_start: 0.9128 (pt) cc_final: 0.8831 (mt) REVERT: I 316 GLN cc_start: 0.8887 (mp10) cc_final: 0.8582 (mp10) REVERT: I 371 MET cc_start: 0.8971 (OUTLIER) cc_final: 0.8612 (mtp) REVERT: I 394 MET cc_start: 0.8591 (ttt) cc_final: 0.8128 (tpp) REVERT: I 409 MET cc_start: 0.8820 (mmt) cc_final: 0.8565 (mmm) REVERT: I 423 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7534 (tp30) REVERT: I 426 ASP cc_start: 0.8657 (t0) cc_final: 0.8377 (t0) REVERT: I 519 MET cc_start: 0.8871 (tpp) cc_final: 0.8332 (mmm) REVERT: I 524 MET cc_start: 0.9201 (mmt) cc_final: 0.8931 (mmt) REVERT: I 600 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8412 (mt-10) REVERT: I 611 LYS cc_start: 0.9309 (ttmt) cc_final: 0.8831 (ttmm) REVERT: I 616 HIS cc_start: 0.9282 (OUTLIER) cc_final: 0.8563 (t-90) REVERT: I 619 LEU cc_start: 0.9041 (tp) cc_final: 0.8791 (tt) REVERT: I 636 PHE cc_start: 0.9225 (m-10) cc_final: 0.8959 (m-80) REVERT: I 643 ASP cc_start: 0.8469 (t70) cc_final: 0.7901 (t0) REVERT: I 655 SER cc_start: 0.9194 (t) cc_final: 0.8870 (p) REVERT: I 684 GLU cc_start: 0.8644 (mm-30) cc_final: 0.8296 (mm-30) REVERT: I 701 ASP cc_start: 0.8837 (p0) cc_final: 0.8405 (p0) REVERT: I 732 LEU cc_start: 0.9308 (mm) cc_final: 0.9066 (mm) REVERT: I 759 ARG cc_start: 0.8976 (mmm-85) cc_final: 0.7477 (ttt-90) REVERT: I 835 THR cc_start: 0.9231 (t) cc_final: 0.9018 (p) REVERT: I 848 MET cc_start: 0.8607 (mmm) cc_final: 0.8276 (mmm) REVERT: I 892 MET cc_start: 0.8131 (tpp) cc_final: 0.7027 (mmm) REVERT: M 26 GLN cc_start: 0.8741 (tt0) cc_final: 0.8425 (tm-30) REVERT: M 154 TYR cc_start: 0.8156 (t80) cc_final: 0.7105 (t80) REVERT: M 167 ARG cc_start: 0.8758 (ttp-110) cc_final: 0.8213 (ttm110) REVERT: M 171 LYS cc_start: 0.9186 (mmtt) cc_final: 0.8666 (mtmt) REVERT: M 183 GLN cc_start: 0.9486 (tm-30) cc_final: 0.9214 (tm-30) REVERT: M 243 MET cc_start: 0.8031 (ptt) cc_final: 0.7560 (ptt) REVERT: M 249 LEU cc_start: 0.7965 (OUTLIER) cc_final: 0.7695 (mm) REVERT: M 258 LYS cc_start: 0.9232 (ptpp) cc_final: 0.8433 (mmtm) REVERT: M 301 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8124 (tp30) REVERT: F 147 ASP cc_start: 0.8577 (t0) cc_final: 0.8338 (t70) REVERT: F 175 LEU cc_start: 0.9391 (mp) cc_final: 0.9185 (mm) REVERT: F 209 CYS cc_start: 0.8706 (t) cc_final: 0.8400 (t) REVERT: F 214 TYR cc_start: 0.8683 (t80) cc_final: 0.8164 (t80) REVERT: F 396 ARG cc_start: 0.8234 (mmm-85) cc_final: 0.7592 (mmm-85) REVERT: F 399 ASP cc_start: 0.8906 (m-30) cc_final: 0.8491 (m-30) REVERT: F 406 LEU cc_start: 0.8828 (OUTLIER) cc_final: 0.8557 (mm) REVERT: F 423 GLU cc_start: 0.7270 (mp0) cc_final: 0.6974 (mp0) REVERT: F 503 MET cc_start: 0.8768 (tmm) cc_final: 0.8261 (tmm) REVERT: F 519 MET cc_start: 0.8919 (tpt) cc_final: 0.8671 (mmm) REVERT: F 536 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7877 (mm-30) REVERT: F 537 ASP cc_start: 0.8832 (m-30) cc_final: 0.8600 (m-30) REVERT: F 575 SER cc_start: 0.9082 (m) cc_final: 0.8786 (t) REVERT: F 611 LYS cc_start: 0.9129 (ttmt) cc_final: 0.8815 (ttmm) REVERT: F 641 LEU cc_start: 0.9098 (tp) cc_final: 0.8799 (mp) REVERT: F 671 MET cc_start: 0.9136 (tpp) cc_final: 0.8832 (tpp) REVERT: F 684 GLU cc_start: 0.9137 (tp30) cc_final: 0.8534 (tp30) REVERT: F 695 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8491 (mm-30) REVERT: F 696 ASP cc_start: 0.8767 (m-30) cc_final: 0.8542 (m-30) REVERT: F 708 ASP cc_start: 0.7526 (OUTLIER) cc_final: 0.7244 (m-30) REVERT: F 719 GLU cc_start: 0.8778 (mp0) cc_final: 0.8462 (mp0) REVERT: F 750 ARG cc_start: 0.9191 (mtt180) cc_final: 0.8888 (mtt90) REVERT: F 752 GLN cc_start: 0.9128 (mm-40) cc_final: 0.8346 (tp-100) REVERT: F 759 ARG cc_start: 0.8799 (mtp85) cc_final: 0.8142 (ttt180) REVERT: F 767 ASP cc_start: 0.7538 (m-30) cc_final: 0.7296 (m-30) REVERT: F 768 ASP cc_start: 0.8753 (t0) cc_final: 0.8262 (t0) REVERT: F 850 LYS cc_start: 0.8801 (mmtm) cc_final: 0.8532 (mmtm) REVERT: J 40 MET cc_start: 0.8573 (mmm) cc_final: 0.8359 (mmp) REVERT: J 70 ASP cc_start: 0.8594 (t0) cc_final: 0.8157 (t0) REVERT: J 109 GLU cc_start: 0.8887 (tp30) cc_final: 0.8261 (tp30) REVERT: J 113 GLN cc_start: 0.8805 (mp10) cc_final: 0.8268 (mp10) REVERT: J 133 LYS cc_start: 0.9272 (OUTLIER) cc_final: 0.8830 (ttmm) REVERT: J 187 LEU cc_start: 0.9525 (mm) cc_final: 0.9171 (pp) REVERT: J 309 ILE cc_start: 0.9226 (pt) cc_final: 0.8763 (mt) REVERT: J 335 GLN cc_start: 0.8373 (tt0) cc_final: 0.8114 (tm-30) REVERT: J 399 ASP cc_start: 0.8413 (m-30) cc_final: 0.8055 (m-30) REVERT: J 423 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7629 (tp30) REVERT: J 426 ASP cc_start: 0.8588 (t0) cc_final: 0.8027 (t0) REVERT: J 529 ARG cc_start: 0.8681 (tpp80) cc_final: 0.8020 (mmm-85) REVERT: J 537 ASP cc_start: 0.8444 (OUTLIER) cc_final: 0.8180 (m-30) REVERT: J 611 LYS cc_start: 0.9363 (ttmt) cc_final: 0.9117 (ttmt) REVERT: J 652 MET cc_start: 0.9486 (mmm) cc_final: 0.9237 (mmm) REVERT: J 655 SER cc_start: 0.9296 (t) cc_final: 0.8992 (p) REVERT: J 667 MET cc_start: 0.9073 (mmm) cc_final: 0.8810 (mmm) REVERT: J 701 ASP cc_start: 0.8739 (p0) cc_final: 0.8333 (p0) REVERT: J 728 TYR cc_start: 0.8989 (t80) cc_final: 0.8671 (t80) REVERT: J 759 ARG cc_start: 0.9017 (mmm-85) cc_final: 0.7643 (tmt170) REVERT: J 766 MET cc_start: 0.8934 (mmt) cc_final: 0.8681 (mmm) REVERT: J 780 THR cc_start: 0.8859 (m) cc_final: 0.8632 (t) REVERT: J 784 LYS cc_start: 0.8944 (ttmm) cc_final: 0.8651 (ttmm) REVERT: J 848 MET cc_start: 0.8386 (mmm) cc_final: 0.7301 (mmm) REVERT: J 890 LEU cc_start: 0.9079 (mp) cc_final: 0.8878 (pp) REVERT: N 6 LEU cc_start: 0.8515 (tt) cc_final: 0.8077 (tt) REVERT: N 26 GLN cc_start: 0.8755 (tt0) cc_final: 0.8275 (tm-30) REVERT: N 138 GLU cc_start: 0.8978 (tm-30) cc_final: 0.8613 (tm-30) REVERT: N 243 MET cc_start: 0.7902 (ptt) cc_final: 0.7604 (ptt) REVERT: N 274 ASN cc_start: 0.8711 (OUTLIER) cc_final: 0.8444 (m-40) REVERT: N 328 HIS cc_start: 0.8431 (m-70) cc_final: 0.8141 (m-70) REVERT: G 111 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.8297 (tmm) REVERT: G 157 GLU cc_start: 0.6741 (tp30) cc_final: 0.6384 (tp30) REVERT: G 182 MET cc_start: 0.8959 (OUTLIER) cc_final: 0.8414 (mtm) REVERT: G 183 ILE cc_start: 0.9452 (OUTLIER) cc_final: 0.9079 (tp) REVERT: G 254 VAL cc_start: 0.9481 (t) cc_final: 0.9240 (p) REVERT: G 256 THR cc_start: 0.9275 (p) cc_final: 0.9017 (t) REVERT: G 265 TRP cc_start: 0.8748 (m100) cc_final: 0.8020 (m100) REVERT: G 301 GLU cc_start: 0.7424 (mp0) cc_final: 0.7207 (mm-30) REVERT: G 396 ARG cc_start: 0.8465 (mmm-85) cc_final: 0.7748 (mmm-85) REVERT: G 399 ASP cc_start: 0.8839 (m-30) cc_final: 0.8562 (m-30) REVERT: G 403 ASN cc_start: 0.8652 (t0) cc_final: 0.8444 (t0) REVERT: G 423 GLU cc_start: 0.7434 (mp0) cc_final: 0.7139 (pm20) REVERT: G 519 MET cc_start: 0.8834 (tpp) cc_final: 0.8495 (tpp) REVERT: G 537 ASP cc_start: 0.8517 (m-30) cc_final: 0.8197 (m-30) REVERT: G 538 LEU cc_start: 0.9275 (mp) cc_final: 0.9049 (mm) REVERT: G 555 ASP cc_start: 0.8600 (t0) cc_final: 0.8133 (t0) REVERT: G 591 GLU cc_start: 0.8208 (tm-30) cc_final: 0.7768 (tm-30) REVERT: G 592 MET cc_start: 0.8821 (OUTLIER) cc_final: 0.8319 (tpp) REVERT: G 611 LYS cc_start: 0.9113 (ttmt) cc_final: 0.8854 (ttmm) REVERT: G 641 LEU cc_start: 0.8950 (tp) cc_final: 0.8712 (mt) REVERT: G 709 MET cc_start: 0.8319 (mmm) cc_final: 0.8049 (mmm) REVERT: G 752 GLN cc_start: 0.9065 (mm-40) cc_final: 0.8463 (mm-40) REVERT: G 759 ARG cc_start: 0.8850 (mtp85) cc_final: 0.8398 (ttt180) REVERT: G 850 LYS cc_start: 0.8728 (mmtm) cc_final: 0.8299 (mmtt) REVERT: G 885 ASP cc_start: 0.7821 (t0) cc_final: 0.7539 (t70) REVERT: K 70 ASP cc_start: 0.8864 (OUTLIER) cc_final: 0.8653 (t70) REVERT: K 95 MET cc_start: 0.7539 (mtm) cc_final: 0.7316 (mmm) REVERT: K 122 GLU cc_start: 0.8950 (mp0) cc_final: 0.8354 (mp0) REVERT: K 124 GLU cc_start: 0.8107 (pm20) cc_final: 0.7901 (pm20) REVERT: K 231 GLU cc_start: 0.8758 (mp0) cc_final: 0.8152 (mp0) REVERT: K 296 CYS cc_start: 0.8924 (m) cc_final: 0.8399 (m) REVERT: K 309 ILE cc_start: 0.9066 (pt) cc_final: 0.8784 (mm) REVERT: K 317 ARG cc_start: 0.9348 (mtp180) cc_final: 0.9122 (mtp-110) REVERT: K 318 ILE cc_start: 0.9106 (mt) cc_final: 0.8821 (mm) REVERT: K 343 ILE cc_start: 0.9404 (mt) cc_final: 0.9099 (mm) REVERT: K 348 MET cc_start: 0.8664 (mtm) cc_final: 0.8421 (mtm) REVERT: K 371 MET cc_start: 0.8674 (mmt) cc_final: 0.8371 (mmt) REVERT: K 394 MET cc_start: 0.8699 (ttt) cc_final: 0.8210 (tpp) REVERT: K 399 ASP cc_start: 0.8377 (m-30) cc_final: 0.7997 (m-30) REVERT: K 407 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8163 (mm) REVERT: K 473 ARG cc_start: 0.8752 (mtm110) cc_final: 0.8157 (mtm110) REVERT: K 525 VAL cc_start: 0.9163 (t) cc_final: 0.8774 (p) REVERT: K 529 ARG cc_start: 0.8571 (tpp80) cc_final: 0.7671 (mmm-85) REVERT: K 532 GLN cc_start: 0.9003 (tp-100) cc_final: 0.8439 (tp40) REVERT: K 536 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7344 (mm-30) REVERT: K 543 SER cc_start: 0.8973 (t) cc_final: 0.8556 (p) REVERT: K 619 LEU cc_start: 0.8959 (tp) cc_final: 0.8741 (tt) REVERT: K 628 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8438 (mp) REVERT: K 643 ASP cc_start: 0.8523 (t70) cc_final: 0.7918 (t0) REVERT: K 652 MET cc_start: 0.9207 (mmp) cc_final: 0.8899 (mmm) REVERT: K 684 GLU cc_start: 0.8764 (tp30) cc_final: 0.8425 (tp30) REVERT: K 759 ARG cc_start: 0.8944 (mmm-85) cc_final: 0.7950 (ttt-90) REVERT: K 765 ILE cc_start: 0.9560 (tp) cc_final: 0.9142 (tp) REVERT: K 766 MET cc_start: 0.8828 (mmt) cc_final: 0.8399 (mmp) REVERT: K 784 LYS cc_start: 0.8961 (ttmm) cc_final: 0.8500 (ttmm) REVERT: K 848 MET cc_start: 0.8628 (mmm) cc_final: 0.7455 (mmp) REVERT: O 26 GLN cc_start: 0.8907 (tt0) cc_final: 0.8595 (tm-30) REVERT: O 138 GLU cc_start: 0.8929 (tm-30) cc_final: 0.8575 (tm-30) REVERT: O 139 ILE cc_start: 0.9542 (mm) cc_final: 0.9186 (mm) REVERT: O 167 ARG cc_start: 0.8697 (mtp-110) cc_final: 0.8386 (mtm110) REVERT: O 171 LYS cc_start: 0.9241 (mmmm) cc_final: 0.8878 (mttt) REVERT: O 185 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8102 (mm-30) REVERT: O 243 MET cc_start: 0.8090 (ptt) cc_final: 0.7651 (ptt) REVERT: O 245 GLN cc_start: 0.9051 (OUTLIER) cc_final: 0.8775 (tp40) REVERT: O 257 ARG cc_start: 0.7888 (ptm-80) cc_final: 0.7612 (ptm-80) REVERT: O 286 PHE cc_start: 0.9168 (t80) cc_final: 0.8931 (t80) REVERT: O 301 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8251 (tp30) REVERT: O 306 LYS cc_start: 0.9171 (mmmm) cc_final: 0.8757 (mmmm) outliers start: 284 outliers final: 176 residues processed: 2471 average time/residue: 0.6992 time to fit residues: 2950.7263 Evaluate side-chains 2448 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 199 poor density : 2249 time to evaluate : 6.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 94 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 182 MET Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 278 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 581 ASN Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 729 THR Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 121 ASP Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 335 GLN Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 477 ILE Chi-restraints excluded: chain B residue 599 ILE Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 661 ILE Chi-restraints excluded: chain B residue 700 THR Chi-restraints excluded: chain B residue 723 GLN Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 237 ILE Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 95 MET Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 224 ILE Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 318 ILE Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 343 ILE Chi-restraints excluded: chain D residue 348 MET Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 619 LEU Chi-restraints excluded: chain D residue 666 MET Chi-restraints excluded: chain D residue 708 ASP Chi-restraints excluded: chain D residue 718 ILE Chi-restraints excluded: chain D residue 729 THR Chi-restraints excluded: chain D residue 826 LEU Chi-restraints excluded: chain H residue 145 LEU Chi-restraints excluded: chain H residue 191 ILE Chi-restraints excluded: chain H residue 254 VAL Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 273 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 544 LEU Chi-restraints excluded: chain H residue 599 ILE Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 778 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 827 ILE Chi-restraints excluded: chain H residue 863 VAL Chi-restraints excluded: chain H residue 882 ARG Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 158 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 272 VAL Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 274 ASN Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain L residue 328 HIS Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 38 GLU Chi-restraints excluded: chain E residue 70 ASP Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 254 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 729 THR Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 371 MET Chi-restraints excluded: chain I residue 525 VAL Chi-restraints excluded: chain I residue 599 ILE Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 700 THR Chi-restraints excluded: chain I residue 762 LEU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 158 VAL Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain M residue 249 LEU Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain M residue 279 VAL Chi-restraints excluded: chain M residue 290 THR Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 43 VAL Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 156 MET Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 286 ILE Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 492 MET Chi-restraints excluded: chain F residue 527 PHE Chi-restraints excluded: chain F residue 708 ASP Chi-restraints excluded: chain F residue 710 LEU Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain J residue 106 THR Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 145 LEU Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 575 SER Chi-restraints excluded: chain J residue 700 THR Chi-restraints excluded: chain J residue 741 VAL Chi-restraints excluded: chain J residue 750 ARG Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain N residue 151 ILE Chi-restraints excluded: chain N residue 158 VAL Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain N residue 251 MET Chi-restraints excluded: chain N residue 266 GLU Chi-restraints excluded: chain N residue 267 SER Chi-restraints excluded: chain N residue 274 ASN Chi-restraints excluded: chain N residue 275 SER Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 182 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 357 LEU Chi-restraints excluded: chain G residue 407 LEU Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 531 ASN Chi-restraints excluded: chain G residue 592 MET Chi-restraints excluded: chain G residue 627 VAL Chi-restraints excluded: chain G residue 729 THR Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 823 ILE Chi-restraints excluded: chain K residue 70 ASP Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 210 SER Chi-restraints excluded: chain K residue 256 THR Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 407 LEU Chi-restraints excluded: chain K residue 454 THR Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 628 LEU Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain K residue 863 VAL Chi-restraints excluded: chain K residue 867 LEU Chi-restraints excluded: chain O residue 27 ILE Chi-restraints excluded: chain O residue 131 ARG Chi-restraints excluded: chain O residue 158 VAL Chi-restraints excluded: chain O residue 162 ILE Chi-restraints excluded: chain O residue 184 THR Chi-restraints excluded: chain O residue 245 GLN Chi-restraints excluded: chain O residue 272 VAL Chi-restraints excluded: chain O residue 290 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 650 optimal weight: 6.9990 chunk 667 optimal weight: 9.9990 chunk 27 optimal weight: 0.0870 chunk 194 optimal weight: 9.9990 chunk 573 optimal weight: 7.9990 chunk 664 optimal weight: 0.0980 chunk 942 optimal weight: 4.9990 chunk 281 optimal weight: 4.9990 chunk 79 optimal weight: 7.9990 chunk 540 optimal weight: 3.9990 chunk 80 optimal weight: 20.0000 overall best weight: 2.8364 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS A 532 GLN B 335 GLN B 723 GLN D 244 HIS D 252 GLN ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 723 GLN L 328 HIS E 244 HIS E 252 GLN ** E 562 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 743 GLN I 78 GLN ** M 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 328 HIS F 244 HIS ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 274 ASN G 179 HIS G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 531 ASN G 581 ASN K 78 GLN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 245 GLN O 274 ASN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 328 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.077740 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2990 r_free = 0.2990 target = 0.067644 restraints weight = 198446.798| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3041 r_free = 0.3041 target = 0.070193 restraints weight = 90667.351| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3073 r_free = 0.3073 target = 0.071846 restraints weight = 50955.601| |-----------------------------------------------------------------------------| r_work (final): 0.3010 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8449 moved from start: 0.4117 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 78745 Z= 0.259 Angle : 0.632 14.698 106780 Z= 0.320 Chirality : 0.044 0.258 11975 Planarity : 0.004 0.090 13815 Dihedral : 4.208 20.118 10675 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 7.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 4.01 % Allowed : 21.75 % Favored : 74.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.63 (0.09), residues: 9490 helix: 1.59 (0.08), residues: 4220 sheet: -0.18 (0.16), residues: 1025 loop : -0.60 (0.09), residues: 4245 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP O 132 HIS 0.019 0.001 HIS A 244 PHE 0.025 0.001 PHE E 636 TYR 0.023 0.001 TYR J 746 ARG 0.014 0.001 ARG E 807 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2637 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 337 poor density : 2300 time to evaluate : 6.765 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: A 49 ASP cc_start: 0.7390 (t0) cc_final: 0.7154 (m-30) REVERT: A 51 MET cc_start: 0.6374 (pmm) cc_final: 0.6079 (pmm) REVERT: A 111 MET cc_start: 0.8533 (tmm) cc_final: 0.8250 (tmm) REVERT: A 158 VAL cc_start: 0.8447 (t) cc_final: 0.8183 (m) REVERT: A 172 LEU cc_start: 0.9553 (mt) cc_final: 0.9243 (mt) REVERT: A 211 GLU cc_start: 0.7150 (tm-30) cc_final: 0.6916 (tm-30) REVERT: A 261 GLN cc_start: 0.8794 (tp40) cc_final: 0.8581 (tp40) REVERT: A 262 ASP cc_start: 0.8443 (p0) cc_final: 0.7543 (p0) REVERT: A 276 GLN cc_start: 0.8428 (tp40) cc_final: 0.8158 (tp40) REVERT: A 301 GLU cc_start: 0.7041 (mm-30) cc_final: 0.6816 (mm-30) REVERT: A 409 MET cc_start: 0.8417 (mmp) cc_final: 0.8062 (mmp) REVERT: A 423 GLU cc_start: 0.7631 (mt-10) cc_final: 0.7288 (mp0) REVERT: A 512 GLU cc_start: 0.8582 (mp0) cc_final: 0.8223 (mp0) REVERT: A 519 MET cc_start: 0.8913 (tpp) cc_final: 0.8456 (mmm) REVERT: A 536 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7698 (mm-30) REVERT: A 614 MET cc_start: 0.8914 (mmm) cc_final: 0.8706 (tpt) REVERT: A 667 MET cc_start: 0.8578 (mmm) cc_final: 0.8308 (mmm) REVERT: A 671 MET cc_start: 0.8799 (tpp) cc_final: 0.8502 (tpp) REVERT: A 695 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8600 (mm-30) REVERT: A 710 LEU cc_start: 0.9120 (tt) cc_final: 0.8856 (tp) REVERT: A 718 ILE cc_start: 0.9017 (OUTLIER) cc_final: 0.8392 (pt) REVERT: A 719 GLU cc_start: 0.8597 (mp0) cc_final: 0.8390 (mm-30) REVERT: A 724 GLU cc_start: 0.8510 (tp30) cc_final: 0.8235 (tp30) REVERT: A 752 GLN cc_start: 0.8987 (mm-40) cc_final: 0.8536 (mm-40) REVERT: A 759 ARG cc_start: 0.8699 (mtp85) cc_final: 0.8072 (tmt170) REVERT: A 767 ASP cc_start: 0.7685 (m-30) cc_final: 0.7415 (m-30) REVERT: A 771 TRP cc_start: 0.8936 (m100) cc_final: 0.8448 (m100) REVERT: A 848 MET cc_start: 0.8478 (mmp) cc_final: 0.8199 (mmm) REVERT: A 885 ASP cc_start: 0.8014 (t0) cc_final: 0.7754 (t70) REVERT: B 70 ASP cc_start: 0.8889 (t0) cc_final: 0.8258 (t0) REVERT: B 77 GLU cc_start: 0.8326 (tp30) cc_final: 0.7998 (tp30) REVERT: B 95 MET cc_start: 0.7664 (pmm) cc_final: 0.7422 (pmm) REVERT: B 107 TYR cc_start: 0.9203 (t80) cc_final: 0.8991 (t80) REVERT: B 111 MET cc_start: 0.8916 (tpt) cc_final: 0.8561 (tpp) REVERT: B 128 SER cc_start: 0.9142 (t) cc_final: 0.8868 (p) REVERT: B 133 LYS cc_start: 0.9276 (mttm) cc_final: 0.8814 (ttmm) REVERT: B 221 GLN cc_start: 0.9275 (tp40) cc_final: 0.9044 (tp-100) REVERT: B 231 GLU cc_start: 0.8945 (mm-30) cc_final: 0.8724 (mp0) REVERT: B 240 GLU cc_start: 0.8771 (tt0) cc_final: 0.8377 (tm-30) REVERT: B 241 ARG cc_start: 0.8658 (ttm110) cc_final: 0.8330 (ttm110) REVERT: B 259 ARG cc_start: 0.8244 (tpp80) cc_final: 0.7944 (ttm-80) REVERT: B 317 ARG cc_start: 0.9162 (mtp180) cc_final: 0.8834 (mtp85) REVERT: B 318 ILE cc_start: 0.8935 (mt) cc_final: 0.8732 (mm) REVERT: B 339 ASP cc_start: 0.8725 (m-30) cc_final: 0.8433 (m-30) REVERT: B 355 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8335 (mm) REVERT: B 371 MET cc_start: 0.8736 (mmt) cc_final: 0.8217 (mmt) REVERT: B 394 MET cc_start: 0.8585 (ttt) cc_final: 0.8169 (tpp) REVERT: B 426 ASP cc_start: 0.8660 (t0) cc_final: 0.8371 (t0) REVERT: B 524 MET cc_start: 0.9327 (mmt) cc_final: 0.8834 (mmm) REVERT: B 594 GLU cc_start: 0.7709 (tp30) cc_final: 0.7400 (tp30) REVERT: B 600 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7963 (mt-10) REVERT: B 611 LYS cc_start: 0.9360 (ttmt) cc_final: 0.8928 (ttmm) REVERT: B 652 MET cc_start: 0.9241 (mmp) cc_final: 0.9022 (mmm) REVERT: B 667 MET cc_start: 0.8703 (tpp) cc_final: 0.8403 (mmm) REVERT: B 680 LYS cc_start: 0.9261 (mtmt) cc_final: 0.9030 (mtpp) REVERT: B 701 ASP cc_start: 0.8766 (p0) cc_final: 0.8317 (p0) REVERT: B 702 GLN cc_start: 0.8811 (mm-40) cc_final: 0.8304 (mm110) REVERT: B 703 VAL cc_start: 0.8934 (t) cc_final: 0.8604 (m) REVERT: B 732 LEU cc_start: 0.9307 (mm) cc_final: 0.8839 (mm) REVERT: B 746 TYR cc_start: 0.8772 (t80) cc_final: 0.8512 (t80) REVERT: B 759 ARG cc_start: 0.8893 (mmm-85) cc_final: 0.7618 (ttt180) REVERT: B 766 MET cc_start: 0.8678 (mmt) cc_final: 0.8433 (mmm) REVERT: B 772 VAL cc_start: 0.9402 (m) cc_final: 0.8977 (p) REVERT: B 784 LYS cc_start: 0.8875 (tptt) cc_final: 0.8090 (tptm) REVERT: B 786 TYR cc_start: 0.8031 (m-80) cc_final: 0.7328 (m-10) REVERT: B 892 MET cc_start: 0.5372 (OUTLIER) cc_final: 0.4618 (ttt) REVERT: C 20 LEU cc_start: 0.9342 (mm) cc_final: 0.9045 (mm) REVERT: C 26 GLN cc_start: 0.8986 (tt0) cc_final: 0.8491 (tm-30) REVERT: C 138 GLU cc_start: 0.8834 (tm-30) cc_final: 0.8539 (tm-30) REVERT: C 139 ILE cc_start: 0.9497 (mm) cc_final: 0.9077 (mm) REVERT: C 171 LYS cc_start: 0.9260 (mmtt) cc_final: 0.8829 (mtmm) REVERT: C 185 GLU cc_start: 0.8945 (tp30) cc_final: 0.8160 (tp30) REVERT: C 191 ARG cc_start: 0.8830 (mmm160) cc_final: 0.8554 (mmm160) REVERT: C 243 MET cc_start: 0.8075 (ptt) cc_final: 0.6669 (ptt) REVERT: C 258 LYS cc_start: 0.9290 (ptpp) cc_final: 0.8633 (mmtt) REVERT: C 306 LYS cc_start: 0.9135 (mmmm) cc_final: 0.8861 (mmmm) REVERT: C 328 HIS cc_start: 0.8431 (m-70) cc_final: 0.8213 (m-70) REVERT: D 49 ASP cc_start: 0.7928 (t0) cc_final: 0.7611 (m-30) REVERT: D 167 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7603 (tp30) REVERT: D 254 VAL cc_start: 0.9506 (t) cc_final: 0.9258 (p) REVERT: D 262 ASP cc_start: 0.8730 (p0) cc_final: 0.8048 (p0) REVERT: D 356 ASP cc_start: 0.8397 (t0) cc_final: 0.8152 (t70) REVERT: D 461 GLU cc_start: 0.7521 (pm20) cc_final: 0.7277 (pm20) REVERT: D 503 MET cc_start: 0.8806 (tmm) cc_final: 0.8281 (tmm) REVERT: D 536 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7498 (mm-30) REVERT: D 555 ASP cc_start: 0.8538 (t0) cc_final: 0.8272 (t0) REVERT: D 611 LYS cc_start: 0.9204 (ttmt) cc_final: 0.8990 (ttmm) REVERT: D 695 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8692 (mm-30) REVERT: D 752 GLN cc_start: 0.9192 (mm-40) cc_final: 0.8687 (mm-40) REVERT: D 759 ARG cc_start: 0.8666 (mtp85) cc_final: 0.8204 (ttt180) REVERT: D 764 ARG cc_start: 0.8813 (ttp80) cc_final: 0.8540 (ttp80) REVERT: D 768 ASP cc_start: 0.8618 (t0) cc_final: 0.8081 (t0) REVERT: D 850 LYS cc_start: 0.8718 (mmtm) cc_final: 0.8400 (mmtm) REVERT: H 70 ASP cc_start: 0.8804 (t0) cc_final: 0.8485 (t0) REVERT: H 102 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8837 (mm) REVERT: H 109 GLU cc_start: 0.8787 (tp30) cc_final: 0.8416 (tp30) REVERT: H 133 LYS cc_start: 0.9134 (mttm) cc_final: 0.8819 (mtmm) REVERT: H 187 LEU cc_start: 0.9478 (mt) cc_final: 0.9165 (pp) REVERT: H 188 ASP cc_start: 0.8713 (m-30) cc_final: 0.8279 (m-30) REVERT: H 231 GLU cc_start: 0.8758 (mp0) cc_final: 0.8291 (mp0) REVERT: H 280 ASP cc_start: 0.8384 (m-30) cc_final: 0.7852 (m-30) REVERT: H 309 ILE cc_start: 0.9219 (pt) cc_final: 0.8956 (mt) REVERT: H 317 ARG cc_start: 0.9108 (mtp180) cc_final: 0.8873 (mtp180) REVERT: H 348 MET cc_start: 0.8676 (mtm) cc_final: 0.8462 (mtp) REVERT: H 356 ASP cc_start: 0.8345 (t0) cc_final: 0.8079 (t0) REVERT: H 371 MET cc_start: 0.8869 (mtt) cc_final: 0.8386 (mmt) REVERT: H 394 MET cc_start: 0.8659 (ttt) cc_final: 0.8315 (ttt) REVERT: H 397 GLN cc_start: 0.8899 (mm110) cc_final: 0.8679 (mm-40) REVERT: H 409 MET cc_start: 0.9056 (mmt) cc_final: 0.8820 (mmm) REVERT: H 423 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7673 (tp30) REVERT: H 426 ASP cc_start: 0.8537 (t0) cc_final: 0.8310 (t0) REVERT: H 439 PHE cc_start: 0.8847 (m-80) cc_final: 0.8608 (m-10) REVERT: H 473 ARG cc_start: 0.8776 (mtm110) cc_final: 0.8505 (mtm110) REVERT: H 505 VAL cc_start: 0.9282 (t) cc_final: 0.9077 (p) REVERT: H 529 ARG cc_start: 0.8426 (tpp80) cc_final: 0.7512 (tpp80) REVERT: H 532 GLN cc_start: 0.9138 (tp40) cc_final: 0.8774 (tp40) REVERT: H 544 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8592 (mt) REVERT: H 585 GLU cc_start: 0.8000 (mm-30) cc_final: 0.7784 (mm-30) REVERT: H 600 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8101 (mt-10) REVERT: H 607 LEU cc_start: 0.9293 (mt) cc_final: 0.9075 (mm) REVERT: H 611 LYS cc_start: 0.9428 (ttmt) cc_final: 0.9120 (ttmm) REVERT: H 641 LEU cc_start: 0.9215 (tp) cc_final: 0.8994 (tp) REVERT: H 701 ASP cc_start: 0.8722 (p0) cc_final: 0.8306 (p0) REVERT: H 703 VAL cc_start: 0.8985 (t) cc_final: 0.8564 (p) REVERT: H 759 ARG cc_start: 0.8966 (mmm-85) cc_final: 0.7570 (ttt-90) REVERT: H 766 MET cc_start: 0.8860 (mmt) cc_final: 0.8565 (mmm) REVERT: H 784 LYS cc_start: 0.8849 (tptp) cc_final: 0.8500 (tptp) REVERT: H 803 ASP cc_start: 0.8105 (t0) cc_final: 0.7778 (t0) REVERT: L 20 LEU cc_start: 0.9325 (mm) cc_final: 0.9018 (mm) REVERT: L 26 GLN cc_start: 0.8842 (tt0) cc_final: 0.8342 (tm-30) REVERT: L 138 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8632 (tm-30) REVERT: L 154 TYR cc_start: 0.8263 (t80) cc_final: 0.7730 (t80) REVERT: L 183 GLN cc_start: 0.9387 (tm-30) cc_final: 0.8932 (tm-30) REVERT: L 243 MET cc_start: 0.7763 (ptt) cc_final: 0.7206 (ptt) REVERT: L 251 MET cc_start: 0.8170 (tmm) cc_final: 0.7890 (tmm) REVERT: L 258 LYS cc_start: 0.9018 (mttt) cc_final: 0.8676 (mmtm) REVERT: L 297 GLU cc_start: 0.8217 (mp0) cc_final: 0.7962 (mm-30) REVERT: E 38 GLU cc_start: 0.8523 (OUTLIER) cc_final: 0.7940 (mp0) REVERT: E 40 MET cc_start: 0.8594 (mmp) cc_final: 0.8370 (mmm) REVERT: E 147 ASP cc_start: 0.8512 (t0) cc_final: 0.8202 (t70) REVERT: E 167 GLU cc_start: 0.8173 (tp30) cc_final: 0.7886 (tp30) REVERT: E 168 PHE cc_start: 0.9125 (p90) cc_final: 0.8622 (p90) REVERT: E 172 LEU cc_start: 0.9544 (mt) cc_final: 0.9220 (mt) REVERT: E 183 ILE cc_start: 0.9423 (mm) cc_final: 0.9112 (tp) REVERT: E 283 ARG cc_start: 0.8486 (ttm110) cc_final: 0.8213 (mtt-85) REVERT: E 397 GLN cc_start: 0.9033 (mm110) cc_final: 0.8739 (mm-40) REVERT: E 423 GLU cc_start: 0.7520 (mp0) cc_final: 0.7189 (mp0) REVERT: E 620 MET cc_start: 0.8940 (ttm) cc_final: 0.8669 (ttm) REVERT: E 664 ARG cc_start: 0.8242 (mmm160) cc_final: 0.7760 (tpp80) REVERT: E 667 MET cc_start: 0.8524 (mmm) cc_final: 0.8276 (mmp) REVERT: E 695 GLU cc_start: 0.8758 (mm-30) cc_final: 0.8100 (mm-30) REVERT: E 732 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8985 (mp) REVERT: E 752 GLN cc_start: 0.9063 (mm-40) cc_final: 0.8362 (tp-100) REVERT: E 759 ARG cc_start: 0.8907 (mtp85) cc_final: 0.8527 (ttt180) REVERT: E 848 MET cc_start: 0.8413 (mmp) cc_final: 0.7974 (mmm) REVERT: E 850 LYS cc_start: 0.8823 (mmtm) cc_final: 0.8551 (mmmm) REVERT: I 45 GLN cc_start: 0.8740 (tp-100) cc_final: 0.8428 (tp-100) REVERT: I 70 ASP cc_start: 0.8607 (t0) cc_final: 0.8001 (t0) REVERT: I 109 GLU cc_start: 0.8759 (tp30) cc_final: 0.8337 (tp30) REVERT: I 167 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7073 (tm-30) REVERT: I 238 TRP cc_start: 0.8901 (t60) cc_final: 0.8593 (t60) REVERT: I 280 ASP cc_start: 0.8347 (m-30) cc_final: 0.8102 (m-30) REVERT: I 309 ILE cc_start: 0.9153 (pt) cc_final: 0.8915 (mt) REVERT: I 316 GLN cc_start: 0.8847 (mp10) cc_final: 0.8574 (mp10) REVERT: I 371 MET cc_start: 0.8953 (OUTLIER) cc_final: 0.8612 (mtp) REVERT: I 394 MET cc_start: 0.8613 (ttt) cc_final: 0.8025 (tpp) REVERT: I 426 ASP cc_start: 0.8649 (t0) cc_final: 0.8383 (t0) REVERT: I 519 MET cc_start: 0.8806 (tpp) cc_final: 0.8267 (mmm) REVERT: I 524 MET cc_start: 0.9220 (mmt) cc_final: 0.8970 (mmt) REVERT: I 529 ARG cc_start: 0.8559 (tpp80) cc_final: 0.8269 (tpp80) REVERT: I 611 LYS cc_start: 0.9334 (ttmt) cc_final: 0.8887 (ttmm) REVERT: I 616 HIS cc_start: 0.9327 (OUTLIER) cc_final: 0.8606 (t-90) REVERT: I 619 LEU cc_start: 0.9079 (tp) cc_final: 0.8815 (tt) REVERT: I 643 ASP cc_start: 0.8371 (t70) cc_final: 0.7832 (t0) REVERT: I 655 SER cc_start: 0.9228 (t) cc_final: 0.8895 (p) REVERT: I 684 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8334 (mm-30) REVERT: I 701 ASP cc_start: 0.8790 (p0) cc_final: 0.8336 (p0) REVERT: I 759 ARG cc_start: 0.8967 (mmm-85) cc_final: 0.7608 (ttt-90) REVERT: I 835 THR cc_start: 0.9255 (t) cc_final: 0.9046 (p) REVERT: I 848 MET cc_start: 0.8514 (mmm) cc_final: 0.7864 (mmm) REVERT: M 154 TYR cc_start: 0.8123 (t80) cc_final: 0.7181 (t80) REVERT: M 183 GLN cc_start: 0.9468 (tm-30) cc_final: 0.9189 (tm-30) REVERT: M 243 MET cc_start: 0.8020 (ptt) cc_final: 0.7552 (ptt) REVERT: M 258 LYS cc_start: 0.9258 (ptpp) cc_final: 0.8521 (mmtm) REVERT: M 301 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8102 (tp30) REVERT: F 147 ASP cc_start: 0.8519 (t0) cc_final: 0.8314 (t70) REVERT: F 209 CYS cc_start: 0.8724 (t) cc_final: 0.8451 (t) REVERT: F 214 TYR cc_start: 0.8728 (t80) cc_final: 0.8207 (t80) REVERT: F 396 ARG cc_start: 0.8256 (mmm-85) cc_final: 0.7635 (mmm-85) REVERT: F 399 ASP cc_start: 0.8933 (m-30) cc_final: 0.8523 (m-30) REVERT: F 406 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8613 (mm) REVERT: F 423 GLU cc_start: 0.7361 (mp0) cc_final: 0.7071 (mp0) REVERT: F 503 MET cc_start: 0.8754 (tmm) cc_final: 0.8256 (tmm) REVERT: F 536 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7903 (mm-30) REVERT: F 537 ASP cc_start: 0.8773 (m-30) cc_final: 0.8544 (m-30) REVERT: F 575 SER cc_start: 0.9064 (m) cc_final: 0.8797 (t) REVERT: F 611 LYS cc_start: 0.9154 (ttmt) cc_final: 0.8843 (ttmm) REVERT: F 641 LEU cc_start: 0.9161 (tp) cc_final: 0.8872 (mp) REVERT: F 664 ARG cc_start: 0.8404 (mmm160) cc_final: 0.7794 (tpp80) REVERT: F 671 MET cc_start: 0.9109 (tpp) cc_final: 0.8840 (tpp) REVERT: F 684 GLU cc_start: 0.9100 (tp30) cc_final: 0.8489 (tp30) REVERT: F 695 GLU cc_start: 0.8886 (mm-30) cc_final: 0.8413 (mm-30) REVERT: F 696 ASP cc_start: 0.8808 (m-30) cc_final: 0.8557 (m-30) REVERT: F 708 ASP cc_start: 0.7488 (m-30) cc_final: 0.7222 (m-30) REVERT: F 719 GLU cc_start: 0.8672 (mp0) cc_final: 0.8350 (mp0) REVERT: F 750 ARG cc_start: 0.9139 (mtt180) cc_final: 0.8859 (mtt90) REVERT: F 752 GLN cc_start: 0.9103 (mm-40) cc_final: 0.8384 (tp-100) REVERT: F 759 ARG cc_start: 0.8788 (mtp85) cc_final: 0.8194 (tmt170) REVERT: F 768 ASP cc_start: 0.8728 (t0) cc_final: 0.8220 (t0) REVERT: F 850 LYS cc_start: 0.8812 (mmtm) cc_final: 0.8356 (mmtm) REVERT: J 70 ASP cc_start: 0.8504 (t0) cc_final: 0.8105 (t0) REVERT: J 109 GLU cc_start: 0.8796 (tp30) cc_final: 0.8237 (tp30) REVERT: J 113 GLN cc_start: 0.8830 (mp10) cc_final: 0.8290 (mp10) REVERT: J 133 LYS cc_start: 0.9231 (OUTLIER) cc_final: 0.8844 (tppp) REVERT: J 187 LEU cc_start: 0.9518 (mm) cc_final: 0.9192 (pp) REVERT: J 309 ILE cc_start: 0.9262 (pt) cc_final: 0.8838 (mt) REVERT: J 335 GLN cc_start: 0.8388 (tt0) cc_final: 0.8149 (tm-30) REVERT: J 399 ASP cc_start: 0.8374 (m-30) cc_final: 0.8008 (m-30) REVERT: J 423 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7630 (tp30) REVERT: J 426 ASP cc_start: 0.8592 (t0) cc_final: 0.8066 (t0) REVERT: J 529 ARG cc_start: 0.8660 (tpp80) cc_final: 0.7927 (mmm-85) REVERT: J 537 ASP cc_start: 0.8484 (OUTLIER) cc_final: 0.8208 (m-30) REVERT: J 585 GLU cc_start: 0.8279 (tp30) cc_final: 0.7243 (tp30) REVERT: J 603 TYR cc_start: 0.8954 (t80) cc_final: 0.8710 (t80) REVERT: J 652 MET cc_start: 0.9451 (mmm) cc_final: 0.9228 (mmm) REVERT: J 655 SER cc_start: 0.9323 (t) cc_final: 0.9025 (p) REVERT: J 701 ASP cc_start: 0.8690 (p0) cc_final: 0.8306 (p0) REVERT: J 728 TYR cc_start: 0.8963 (t80) cc_final: 0.8714 (t80) REVERT: J 759 ARG cc_start: 0.9049 (mmm-85) cc_final: 0.7789 (ttt-90) REVERT: J 766 MET cc_start: 0.8911 (mmt) cc_final: 0.8527 (mmm) REVERT: J 784 LYS cc_start: 0.8871 (ttmm) cc_final: 0.8604 (ttmm) REVERT: J 810 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8559 (pp) REVERT: J 848 MET cc_start: 0.8383 (mmm) cc_final: 0.7334 (mmm) REVERT: N 6 LEU cc_start: 0.8730 (tt) cc_final: 0.8312 (tt) REVERT: N 20 LEU cc_start: 0.9405 (mm) cc_final: 0.9200 (mm) REVERT: N 26 GLN cc_start: 0.8779 (tt0) cc_final: 0.8384 (tm-30) REVERT: N 29 LEU cc_start: 0.9226 (tp) cc_final: 0.9000 (tt) REVERT: N 138 GLU cc_start: 0.8912 (tm-30) cc_final: 0.8574 (tm-30) REVERT: N 243 MET cc_start: 0.7845 (ptt) cc_final: 0.7555 (ptt) REVERT: N 328 HIS cc_start: 0.8399 (m-70) cc_final: 0.8101 (m-70) REVERT: G 109 GLU cc_start: 0.8568 (tt0) cc_final: 0.7958 (tm-30) REVERT: G 111 MET cc_start: 0.8808 (OUTLIER) cc_final: 0.8300 (tmm) REVERT: G 157 GLU cc_start: 0.6732 (tp30) cc_final: 0.6362 (tp30) REVERT: G 183 ILE cc_start: 0.9500 (OUTLIER) cc_final: 0.9095 (tp) REVERT: G 254 VAL cc_start: 0.9497 (t) cc_final: 0.9250 (p) REVERT: G 256 THR cc_start: 0.9266 (p) cc_final: 0.8984 (t) REVERT: G 396 ARG cc_start: 0.8449 (mmm-85) cc_final: 0.7670 (mmm-85) REVERT: G 399 ASP cc_start: 0.8818 (m-30) cc_final: 0.8560 (m-30) REVERT: G 423 GLU cc_start: 0.7759 (mp0) cc_final: 0.7550 (mp0) REVERT: G 426 ASP cc_start: 0.7994 (t0) cc_final: 0.7481 (t0) REVERT: G 519 MET cc_start: 0.8883 (tpp) cc_final: 0.8511 (tpp) REVERT: G 532 GLN cc_start: 0.8976 (tm-30) cc_final: 0.8634 (tm-30) REVERT: G 537 ASP cc_start: 0.8517 (m-30) cc_final: 0.8151 (m-30) REVERT: G 555 ASP cc_start: 0.8579 (t0) cc_final: 0.8175 (t0) REVERT: G 591 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7730 (tm-30) REVERT: G 592 MET cc_start: 0.8726 (OUTLIER) cc_final: 0.8297 (tpp) REVERT: G 611 LYS cc_start: 0.9150 (ttmt) cc_final: 0.8925 (ttmm) REVERT: G 641 LEU cc_start: 0.9057 (tp) cc_final: 0.8819 (mt) REVERT: G 709 MET cc_start: 0.8446 (mmm) cc_final: 0.8141 (mmm) REVERT: G 752 GLN cc_start: 0.9018 (mm-40) cc_final: 0.8494 (mm-40) REVERT: G 759 ARG cc_start: 0.8811 (mtp85) cc_final: 0.8455 (ttt180) REVERT: G 764 ARG cc_start: 0.8712 (ttp80) cc_final: 0.8373 (ttp80) REVERT: G 859 GLU cc_start: 0.8049 (tm-30) cc_final: 0.7755 (tm-30) REVERT: K 122 GLU cc_start: 0.8922 (mp0) cc_final: 0.8590 (mp0) REVERT: K 231 GLU cc_start: 0.8730 (mp0) cc_final: 0.8403 (mp0) REVERT: K 296 CYS cc_start: 0.8974 (m) cc_final: 0.8548 (m) REVERT: K 309 ILE cc_start: 0.9064 (pt) cc_final: 0.8835 (mm) REVERT: K 316 GLN cc_start: 0.8929 (mp10) cc_final: 0.8631 (mp10) REVERT: K 317 ARG cc_start: 0.9277 (mtp180) cc_final: 0.9057 (mtp-110) REVERT: K 318 ILE cc_start: 0.9124 (mt) cc_final: 0.8837 (mm) REVERT: K 339 ASP cc_start: 0.8585 (m-30) cc_final: 0.8297 (m-30) REVERT: K 348 MET cc_start: 0.8620 (OUTLIER) cc_final: 0.8369 (mtm) REVERT: K 371 MET cc_start: 0.8602 (mmt) cc_final: 0.8299 (mmt) REVERT: K 394 MET cc_start: 0.8791 (ttt) cc_final: 0.8590 (ttt) REVERT: K 397 GLN cc_start: 0.8658 (mm-40) cc_final: 0.8414 (mp10) REVERT: K 399 ASP cc_start: 0.8368 (m-30) cc_final: 0.7964 (m-30) REVERT: K 407 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8222 (mm) REVERT: K 409 MET cc_start: 0.8704 (mmm) cc_final: 0.8441 (mmm) REVERT: K 442 ASP cc_start: 0.8306 (t70) cc_final: 0.8036 (t70) REVERT: K 473 ARG cc_start: 0.8786 (mtm110) cc_final: 0.7561 (mtp85) REVERT: K 525 VAL cc_start: 0.9215 (t) cc_final: 0.8891 (p) REVERT: K 529 ARG cc_start: 0.8574 (tpp80) cc_final: 0.8057 (mmm-85) REVERT: K 532 GLN cc_start: 0.8996 (tp-100) cc_final: 0.8342 (tp40) REVERT: K 536 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7334 (mm-30) REVERT: K 543 SER cc_start: 0.8974 (t) cc_final: 0.8548 (p) REVERT: K 619 LEU cc_start: 0.9015 (tp) cc_final: 0.8779 (tt) REVERT: K 628 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8465 (mp) REVERT: K 643 ASP cc_start: 0.8460 (t70) cc_final: 0.7891 (t0) REVERT: K 665 ASP cc_start: 0.8191 (m-30) cc_final: 0.7895 (m-30) REVERT: K 755 MET cc_start: 0.8743 (tpp) cc_final: 0.8369 (tpp) REVERT: K 759 ARG cc_start: 0.8926 (mmm-85) cc_final: 0.7898 (ttt-90) REVERT: K 765 ILE cc_start: 0.9549 (tp) cc_final: 0.9324 (tp) REVERT: K 766 MET cc_start: 0.8589 (mmt) cc_final: 0.8351 (mmm) REVERT: K 784 LYS cc_start: 0.8858 (ttmm) cc_final: 0.8437 (ttmm) REVERT: O 138 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8546 (tm-30) REVERT: O 139 ILE cc_start: 0.9522 (mm) cc_final: 0.9157 (mm) REVERT: O 167 ARG cc_start: 0.8665 (mtp-110) cc_final: 0.8353 (mtm110) REVERT: O 171 LYS cc_start: 0.9203 (mmmm) cc_final: 0.8888 (mttt) REVERT: O 182 GLU cc_start: 0.8364 (pt0) cc_final: 0.8001 (pt0) REVERT: O 185 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8147 (mm-30) REVERT: O 243 MET cc_start: 0.8035 (ptt) cc_final: 0.7608 (ptt) REVERT: O 245 GLN cc_start: 0.9017 (OUTLIER) cc_final: 0.8713 (tp40) REVERT: O 274 ASN cc_start: 0.8566 (OUTLIER) cc_final: 0.8301 (t0) REVERT: O 306 LYS cc_start: 0.9118 (mmmm) cc_final: 0.8738 (mmmm) outliers start: 337 outliers final: 234 residues processed: 2464 average time/residue: 0.7108 time to fit residues: 3000.3858 Evaluate side-chains 2482 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 256 poor density : 2226 time to evaluate : 6.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 94 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 145 LEU Chi-restraints excluded: chain A residue 182 MET Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 487 THR Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 613 ASP Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 729 THR Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 121 ASP Chi-restraints excluded: chain B residue 191 ILE Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 335 GLN Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 416 VAL Chi-restraints excluded: chain B residue 477 ILE Chi-restraints excluded: chain B residue 599 ILE Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 661 ILE Chi-restraints excluded: chain B residue 700 THR Chi-restraints excluded: chain B residue 741 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 820 GLU Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 27 ILE Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 249 LEU Chi-restraints excluded: chain C residue 259 MET Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain C residue 297 GLU Chi-restraints excluded: chain D residue 32 SER Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 95 MET Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 224 ILE Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 592 MET Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 610 MET Chi-restraints excluded: chain D residue 619 LEU Chi-restraints excluded: chain D residue 666 MET Chi-restraints excluded: chain D residue 708 ASP Chi-restraints excluded: chain D residue 729 THR Chi-restraints excluded: chain D residue 826 LEU Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 191 ILE Chi-restraints excluded: chain H residue 254 VAL Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 273 VAL Chi-restraints excluded: chain H residue 326 ILE Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 416 VAL Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 544 LEU Chi-restraints excluded: chain H residue 567 VAL Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 778 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 827 ILE Chi-restraints excluded: chain H residue 882 ARG Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 158 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 272 VAL Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain L residue 298 VAL Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 38 GLU Chi-restraints excluded: chain E residue 70 ASP Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 131 ILE Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 273 VAL Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 504 LEU Chi-restraints excluded: chain E residue 609 VAL Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 729 THR Chi-restraints excluded: chain E residue 732 LEU Chi-restraints excluded: chain E residue 766 MET Chi-restraints excluded: chain E residue 849 THR Chi-restraints excluded: chain E residue 884 MET Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 68 LEU Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 174 VAL Chi-restraints excluded: chain I residue 191 ILE Chi-restraints excluded: chain I residue 371 MET Chi-restraints excluded: chain I residue 407 LEU Chi-restraints excluded: chain I residue 525 VAL Chi-restraints excluded: chain I residue 595 VAL Chi-restraints excluded: chain I residue 599 ILE Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 700 THR Chi-restraints excluded: chain I residue 762 LEU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain I residue 890 LEU Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 158 VAL Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain M residue 279 VAL Chi-restraints excluded: chain M residue 290 THR Chi-restraints excluded: chain M residue 328 HIS Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 43 VAL Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 156 MET Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 286 ILE Chi-restraints excluded: chain F residue 293 ILE Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 409 MET Chi-restraints excluded: chain F residue 481 GLU Chi-restraints excluded: chain F residue 492 MET Chi-restraints excluded: chain F residue 504 LEU Chi-restraints excluded: chain F residue 527 PHE Chi-restraints excluded: chain F residue 609 VAL Chi-restraints excluded: chain F residue 644 SER Chi-restraints excluded: chain F residue 710 LEU Chi-restraints excluded: chain F residue 729 THR Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 766 MET Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 816 LYS Chi-restraints excluded: chain F residue 826 LEU Chi-restraints excluded: chain F residue 849 THR Chi-restraints excluded: chain J residue 106 THR Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 256 THR Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 510 ASP Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 575 SER Chi-restraints excluded: chain J residue 620 MET Chi-restraints excluded: chain J residue 700 THR Chi-restraints excluded: chain J residue 750 ARG Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 810 LEU Chi-restraints excluded: chain J residue 833 SER Chi-restraints excluded: chain J residue 889 SER Chi-restraints excluded: chain N residue 151 ILE Chi-restraints excluded: chain N residue 162 ILE Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain N residue 251 MET Chi-restraints excluded: chain N residue 266 GLU Chi-restraints excluded: chain N residue 267 SER Chi-restraints excluded: chain N residue 272 VAL Chi-restraints excluded: chain N residue 275 SER Chi-restraints excluded: chain N residue 279 VAL Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 407 LEU Chi-restraints excluded: chain G residue 487 THR Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 592 MET Chi-restraints excluded: chain G residue 627 VAL Chi-restraints excluded: chain G residue 729 THR Chi-restraints excluded: chain G residue 743 GLN Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 823 ILE Chi-restraints excluded: chain G residue 826 LEU Chi-restraints excluded: chain G residue 834 ASN Chi-restraints excluded: chain G residue 849 THR Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 148 ILE Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 256 THR Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 335 GLN Chi-restraints excluded: chain K residue 348 MET Chi-restraints excluded: chain K residue 376 VAL Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 407 LEU Chi-restraints excluded: chain K residue 416 VAL Chi-restraints excluded: chain K residue 454 THR Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 557 ILE Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 628 LEU Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain O residue 27 ILE Chi-restraints excluded: chain O residue 131 ARG Chi-restraints excluded: chain O residue 158 VAL Chi-restraints excluded: chain O residue 162 ILE Chi-restraints excluded: chain O residue 184 THR Chi-restraints excluded: chain O residue 245 GLN Chi-restraints excluded: chain O residue 272 VAL Chi-restraints excluded: chain O residue 274 ASN Chi-restraints excluded: chain O residue 290 THR Chi-restraints excluded: chain O residue 298 VAL Chi-restraints excluded: chain O residue 328 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 754 optimal weight: 5.9990 chunk 454 optimal weight: 1.9990 chunk 432 optimal weight: 0.9980 chunk 240 optimal weight: 8.9990 chunk 325 optimal weight: 0.7980 chunk 396 optimal weight: 2.9990 chunk 403 optimal weight: 10.0000 chunk 839 optimal weight: 4.9990 chunk 144 optimal weight: 0.8980 chunk 65 optimal weight: 0.9990 chunk 247 optimal weight: 0.8980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS A 532 GLN ** A 562 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 581 ASN ** B 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 244 HIS ** D 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 562 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 723 GLN L 245 GLN E 244 HIS E 252 GLN I 78 GLN I 393 ASN I 796 GLN ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 274 ASN G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 531 ASN G 581 ASN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 531 ASN O 245 GLN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3173 r_free = 0.3173 target = 0.077346 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2971 r_free = 0.2971 target = 0.066895 restraints weight = 198183.770| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.069509 restraints weight = 90704.367| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3054 r_free = 0.3054 target = 0.071211 restraints weight = 51134.215| |-----------------------------------------------------------------------------| r_work (final): 0.3036 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.4200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 78745 Z= 0.187 Angle : 0.639 14.917 106780 Z= 0.318 Chirality : 0.044 0.330 11975 Planarity : 0.004 0.074 13815 Dihedral : 4.132 18.315 10675 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 3.32 % Allowed : 23.29 % Favored : 73.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.61 (0.09), residues: 9490 helix: 1.59 (0.08), residues: 4225 sheet: -0.25 (0.15), residues: 1125 loop : -0.62 (0.09), residues: 4140 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 637 HIS 0.014 0.001 HIS K 467 PHE 0.024 0.001 PHE H 522 TYR 0.038 0.001 TYR I 728 ARG 0.012 0.001 ARG A 807 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2600 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 279 poor density : 2321 time to evaluate : 6.898 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: A 49 ASP cc_start: 0.7512 (t0) cc_final: 0.7304 (m-30) REVERT: A 51 MET cc_start: 0.6329 (pmm) cc_final: 0.6026 (pmm) REVERT: A 111 MET cc_start: 0.8717 (tmm) cc_final: 0.8383 (tmm) REVERT: A 158 VAL cc_start: 0.8391 (t) cc_final: 0.8136 (m) REVERT: A 172 LEU cc_start: 0.9579 (mt) cc_final: 0.9238 (mt) REVERT: A 211 GLU cc_start: 0.7003 (tm-30) cc_final: 0.6755 (tm-30) REVERT: A 261 GLN cc_start: 0.8839 (tp40) cc_final: 0.8590 (tp40) REVERT: A 262 ASP cc_start: 0.8474 (p0) cc_final: 0.7592 (p0) REVERT: A 283 ARG cc_start: 0.8612 (ttm110) cc_final: 0.8246 (mtt-85) REVERT: A 328 THR cc_start: 0.8795 (OUTLIER) cc_final: 0.8544 (t) REVERT: A 409 MET cc_start: 0.8449 (mmp) cc_final: 0.8108 (mmp) REVERT: A 423 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7151 (mp0) REVERT: A 512 GLU cc_start: 0.8611 (mp0) cc_final: 0.8257 (mp0) REVERT: A 519 MET cc_start: 0.8881 (tpp) cc_final: 0.8416 (mmm) REVERT: A 614 MET cc_start: 0.8906 (mmm) cc_final: 0.8649 (tpt) REVERT: A 667 MET cc_start: 0.8618 (mmm) cc_final: 0.8335 (mmm) REVERT: A 671 MET cc_start: 0.8858 (tpp) cc_final: 0.8543 (tpp) REVERT: A 695 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8441 (mm-30) REVERT: A 710 LEU cc_start: 0.9075 (tt) cc_final: 0.8814 (tp) REVERT: A 718 ILE cc_start: 0.9003 (OUTLIER) cc_final: 0.8421 (pt) REVERT: A 719 GLU cc_start: 0.8719 (mp0) cc_final: 0.8458 (mm-30) REVERT: A 724 GLU cc_start: 0.8578 (tp30) cc_final: 0.8261 (tp30) REVERT: A 731 MET cc_start: 0.8726 (tpp) cc_final: 0.8187 (mmm) REVERT: A 759 ARG cc_start: 0.8709 (mtp85) cc_final: 0.8018 (ttt180) REVERT: A 767 ASP cc_start: 0.7747 (m-30) cc_final: 0.7448 (m-30) REVERT: A 771 TRP cc_start: 0.8845 (m100) cc_final: 0.8371 (m100) REVERT: A 817 TYR cc_start: 0.8608 (m-80) cc_final: 0.8342 (m-80) REVERT: A 848 MET cc_start: 0.8332 (mmp) cc_final: 0.8081 (mmm) REVERT: A 884 MET cc_start: 0.7704 (mmm) cc_final: 0.6895 (tpp) REVERT: A 885 ASP cc_start: 0.8017 (t0) cc_final: 0.7456 (t70) REVERT: A 888 GLN cc_start: 0.9105 (mt0) cc_final: 0.8777 (tt0) REVERT: B 70 ASP cc_start: 0.8956 (t0) cc_final: 0.8294 (t0) REVERT: B 95 MET cc_start: 0.7805 (pmm) cc_final: 0.7543 (pmm) REVERT: B 107 TYR cc_start: 0.9238 (t80) cc_final: 0.8903 (t80) REVERT: B 111 MET cc_start: 0.8991 (tpt) cc_final: 0.8782 (tpt) REVERT: B 128 SER cc_start: 0.9114 (t) cc_final: 0.8849 (p) REVERT: B 133 LYS cc_start: 0.9347 (mttm) cc_final: 0.8980 (mttm) REVERT: B 221 GLN cc_start: 0.9322 (tp40) cc_final: 0.9100 (tp-100) REVERT: B 231 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8753 (mp0) REVERT: B 240 GLU cc_start: 0.8806 (tt0) cc_final: 0.8406 (tm-30) REVERT: B 241 ARG cc_start: 0.8690 (ttm110) cc_final: 0.8338 (ttm110) REVERT: B 259 ARG cc_start: 0.8309 (tpp80) cc_final: 0.7823 (ttm-80) REVERT: B 317 ARG cc_start: 0.9153 (mtp180) cc_final: 0.8822 (mtp-110) REVERT: B 318 ILE cc_start: 0.8834 (mt) cc_final: 0.8627 (mm) REVERT: B 339 ASP cc_start: 0.8776 (m-30) cc_final: 0.8398 (m-30) REVERT: B 355 LEU cc_start: 0.8612 (OUTLIER) cc_final: 0.8270 (mm) REVERT: B 371 MET cc_start: 0.8692 (mmt) cc_final: 0.8194 (mmt) REVERT: B 394 MET cc_start: 0.8558 (ttt) cc_final: 0.8145 (ttt) REVERT: B 426 ASP cc_start: 0.8657 (t0) cc_final: 0.8393 (t0) REVERT: B 473 ARG cc_start: 0.8677 (mtm110) cc_final: 0.7626 (mtp85) REVERT: B 524 MET cc_start: 0.9320 (mmt) cc_final: 0.8832 (mmm) REVERT: B 594 GLU cc_start: 0.7764 (tp30) cc_final: 0.7458 (tp30) REVERT: B 600 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8007 (mt-10) REVERT: B 611 LYS cc_start: 0.9243 (ttmt) cc_final: 0.8805 (ttmm) REVERT: B 628 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8334 (mp) REVERT: B 652 MET cc_start: 0.9266 (mmp) cc_final: 0.8997 (mmm) REVERT: B 680 LYS cc_start: 0.9258 (mtmt) cc_final: 0.8991 (mtpp) REVERT: B 686 GLU cc_start: 0.8902 (tp30) cc_final: 0.8197 (tp30) REVERT: B 701 ASP cc_start: 0.8808 (p0) cc_final: 0.8482 (p0) REVERT: B 702 GLN cc_start: 0.8798 (mm-40) cc_final: 0.8255 (mm-40) REVERT: B 703 VAL cc_start: 0.8859 (t) cc_final: 0.8539 (m) REVERT: B 732 LEU cc_start: 0.9373 (mm) cc_final: 0.8864 (mm) REVERT: B 759 ARG cc_start: 0.8865 (mmm-85) cc_final: 0.7481 (ttt180) REVERT: B 772 VAL cc_start: 0.9380 (m) cc_final: 0.8959 (p) REVERT: B 786 TYR cc_start: 0.8108 (m-80) cc_final: 0.7745 (m-10) REVERT: B 892 MET cc_start: 0.5285 (OUTLIER) cc_final: 0.4505 (ttt) REVERT: C 20 LEU cc_start: 0.9322 (mm) cc_final: 0.9029 (mm) REVERT: C 26 GLN cc_start: 0.9014 (tt0) cc_final: 0.8237 (tm-30) REVERT: C 138 GLU cc_start: 0.8891 (tm-30) cc_final: 0.8570 (tm-30) REVERT: C 139 ILE cc_start: 0.9533 (mm) cc_final: 0.9115 (mm) REVERT: C 171 LYS cc_start: 0.9319 (mmtt) cc_final: 0.8861 (mttp) REVERT: C 185 GLU cc_start: 0.8983 (tp30) cc_final: 0.8248 (tp30) REVERT: C 191 ARG cc_start: 0.8898 (mmm160) cc_final: 0.8623 (mmm160) REVERT: C 243 MET cc_start: 0.8096 (ptt) cc_final: 0.6544 (ptt) REVERT: C 258 LYS cc_start: 0.9308 (ptpp) cc_final: 0.8644 (mmtm) REVERT: C 301 GLU cc_start: 0.8743 (mm-30) cc_final: 0.8349 (tp30) REVERT: C 304 LYS cc_start: 0.9251 (ttmt) cc_final: 0.8909 (mtpt) REVERT: D 40 MET cc_start: 0.8496 (mmp) cc_final: 0.7920 (mmm) REVERT: D 49 ASP cc_start: 0.7902 (t0) cc_final: 0.7604 (m-30) REVERT: D 252 GLN cc_start: 0.8067 (pp30) cc_final: 0.7644 (pp30) REVERT: D 254 VAL cc_start: 0.9511 (t) cc_final: 0.9260 (p) REVERT: D 262 ASP cc_start: 0.8725 (p0) cc_final: 0.8100 (p0) REVERT: D 283 ARG cc_start: 0.8557 (ttm110) cc_final: 0.8296 (mtt-85) REVERT: D 297 LEU cc_start: 0.8562 (tp) cc_final: 0.8355 (tp) REVERT: D 461 GLU cc_start: 0.7509 (pm20) cc_final: 0.7178 (pm20) REVERT: D 503 MET cc_start: 0.8799 (tmm) cc_final: 0.8278 (tmm) REVERT: D 536 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7388 (mm-30) REVERT: D 555 ASP cc_start: 0.8664 (t0) cc_final: 0.8235 (t0) REVERT: D 695 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8765 (mm-30) REVERT: D 698 MET cc_start: 0.8492 (mtm) cc_final: 0.8208 (mtm) REVERT: D 750 ARG cc_start: 0.9193 (mmt90) cc_final: 0.8965 (mmt90) REVERT: D 752 GLN cc_start: 0.9157 (mm-40) cc_final: 0.8627 (mm-40) REVERT: D 759 ARG cc_start: 0.8719 (mtp85) cc_final: 0.8130 (ttt180) REVERT: D 764 ARG cc_start: 0.8838 (ttp80) cc_final: 0.8530 (ttp80) REVERT: D 768 ASP cc_start: 0.8634 (t0) cc_final: 0.8052 (t0) REVERT: D 850 LYS cc_start: 0.8677 (mmtm) cc_final: 0.8383 (mmtm) REVERT: D 880 LYS cc_start: 0.9295 (ptpp) cc_final: 0.9048 (ptmt) REVERT: H 70 ASP cc_start: 0.8911 (t0) cc_final: 0.8594 (t0) REVERT: H 102 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8811 (mm) REVERT: H 109 GLU cc_start: 0.8873 (tp30) cc_final: 0.8492 (tp30) REVERT: H 133 LYS cc_start: 0.9176 (mttm) cc_final: 0.8937 (mttt) REVERT: H 187 LEU cc_start: 0.9467 (mt) cc_final: 0.9163 (pp) REVERT: H 188 ASP cc_start: 0.8737 (m-30) cc_final: 0.8340 (m-30) REVERT: H 280 ASP cc_start: 0.8397 (m-30) cc_final: 0.7835 (m-30) REVERT: H 309 ILE cc_start: 0.9182 (pt) cc_final: 0.8928 (mt) REVERT: H 317 ARG cc_start: 0.9135 (mtp180) cc_final: 0.8886 (mtp180) REVERT: H 371 MET cc_start: 0.8850 (mtt) cc_final: 0.8343 (mmt) REVERT: H 394 MET cc_start: 0.8572 (ttt) cc_final: 0.8216 (ttt) REVERT: H 397 GLN cc_start: 0.8924 (mm110) cc_final: 0.8696 (mm-40) REVERT: H 409 MET cc_start: 0.9058 (mmt) cc_final: 0.8796 (mmm) REVERT: H 423 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7683 (tp30) REVERT: H 426 ASP cc_start: 0.8548 (t0) cc_final: 0.8309 (t0) REVERT: H 439 PHE cc_start: 0.8777 (m-80) cc_final: 0.8456 (m-80) REVERT: H 473 ARG cc_start: 0.8701 (mtm110) cc_final: 0.8310 (mtm110) REVERT: H 522 PHE cc_start: 0.8911 (t80) cc_final: 0.8563 (t80) REVERT: H 529 ARG cc_start: 0.8479 (tpp80) cc_final: 0.7582 (tpp80) REVERT: H 532 GLN cc_start: 0.9140 (tp40) cc_final: 0.8445 (tp40) REVERT: H 544 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8565 (mt) REVERT: H 585 GLU cc_start: 0.8159 (mm-30) cc_final: 0.7895 (mm-30) REVERT: H 600 GLU cc_start: 0.8586 (mt-10) cc_final: 0.8187 (mt-10) REVERT: H 611 LYS cc_start: 0.9395 (ttmt) cc_final: 0.9087 (ttmm) REVERT: H 641 LEU cc_start: 0.9183 (tp) cc_final: 0.8948 (tp) REVERT: H 667 MET cc_start: 0.8904 (tpp) cc_final: 0.8381 (mmm) REVERT: H 686 GLU cc_start: 0.8995 (tp30) cc_final: 0.8759 (tp30) REVERT: H 701 ASP cc_start: 0.8741 (p0) cc_final: 0.8257 (p0) REVERT: H 705 MET cc_start: 0.7948 (ttm) cc_final: 0.7469 (mtt) REVERT: H 723 GLN cc_start: 0.8527 (OUTLIER) cc_final: 0.8126 (tp40) REVERT: H 759 ARG cc_start: 0.8966 (mmm-85) cc_final: 0.7588 (ttt-90) REVERT: H 766 MET cc_start: 0.8937 (mmt) cc_final: 0.8625 (mmm) REVERT: H 784 LYS cc_start: 0.8887 (tptp) cc_final: 0.8510 (tptp) REVERT: H 803 ASP cc_start: 0.8051 (t0) cc_final: 0.7741 (t0) REVERT: H 850 LYS cc_start: 0.8935 (mptt) cc_final: 0.8641 (mmtt) REVERT: L 20 LEU cc_start: 0.9321 (mm) cc_final: 0.9077 (mm) REVERT: L 26 GLN cc_start: 0.8826 (tt0) cc_final: 0.8266 (tm-30) REVERT: L 138 GLU cc_start: 0.8908 (tm-30) cc_final: 0.8636 (tm-30) REVERT: L 154 TYR cc_start: 0.8291 (t80) cc_final: 0.7750 (t80) REVERT: L 183 GLN cc_start: 0.9393 (tm-30) cc_final: 0.8938 (tm-30) REVERT: L 186 ARG cc_start: 0.9407 (tpp80) cc_final: 0.9171 (tpp80) REVERT: L 243 MET cc_start: 0.7832 (ptt) cc_final: 0.7182 (ptt) REVERT: L 245 GLN cc_start: 0.8980 (OUTLIER) cc_final: 0.8750 (tp40) REVERT: L 251 MET cc_start: 0.8322 (tmm) cc_final: 0.8027 (tmm) REVERT: L 258 LYS cc_start: 0.9004 (mttt) cc_final: 0.8582 (mmtm) REVERT: E 38 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.7954 (mp0) REVERT: E 40 MET cc_start: 0.8631 (mmp) cc_final: 0.8405 (mmm) REVERT: E 147 ASP cc_start: 0.8570 (t0) cc_final: 0.8238 (t70) REVERT: E 167 GLU cc_start: 0.8234 (tp30) cc_final: 0.7890 (tp30) REVERT: E 168 PHE cc_start: 0.9141 (p90) cc_final: 0.8616 (p90) REVERT: E 172 LEU cc_start: 0.9547 (mt) cc_final: 0.9207 (mt) REVERT: E 183 ILE cc_start: 0.9385 (mm) cc_final: 0.9154 (tp) REVERT: E 283 ARG cc_start: 0.8553 (ttm110) cc_final: 0.8268 (mtt-85) REVERT: E 371 MET cc_start: 0.8940 (mtm) cc_final: 0.8735 (mtp) REVERT: E 397 GLN cc_start: 0.9035 (mm110) cc_final: 0.8825 (mm110) REVERT: E 399 ASP cc_start: 0.8808 (m-30) cc_final: 0.8481 (m-30) REVERT: E 423 GLU cc_start: 0.7417 (mp0) cc_final: 0.6969 (mp0) REVERT: E 620 MET cc_start: 0.9037 (ttm) cc_final: 0.8764 (ttm) REVERT: E 664 ARG cc_start: 0.8277 (mmm160) cc_final: 0.7752 (tpp80) REVERT: E 667 MET cc_start: 0.8580 (mmm) cc_final: 0.8333 (mmp) REVERT: E 698 MET cc_start: 0.8450 (mtm) cc_final: 0.8144 (mtm) REVERT: E 708 ASP cc_start: 0.7822 (m-30) cc_final: 0.7485 (m-30) REVERT: E 709 MET cc_start: 0.8506 (mmm) cc_final: 0.8169 (mmm) REVERT: E 724 GLU cc_start: 0.8848 (tp30) cc_final: 0.8602 (tp30) REVERT: E 732 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.8889 (mp) REVERT: E 752 GLN cc_start: 0.9100 (mm-40) cc_final: 0.8305 (tp-100) REVERT: E 759 ARG cc_start: 0.8928 (mtp85) cc_final: 0.8473 (ttt180) REVERT: E 823 ILE cc_start: 0.9077 (mt) cc_final: 0.8777 (pt) REVERT: E 848 MET cc_start: 0.8375 (mmp) cc_final: 0.7940 (mmm) REVERT: E 850 LYS cc_start: 0.8795 (mmtm) cc_final: 0.8196 (mmmm) REVERT: I 70 ASP cc_start: 0.8698 (t0) cc_final: 0.8087 (t0) REVERT: I 109 GLU cc_start: 0.8855 (tp30) cc_final: 0.8391 (tp30) REVERT: I 167 GLU cc_start: 0.7653 (tm-30) cc_final: 0.7137 (tm-30) REVERT: I 231 GLU cc_start: 0.8674 (mp0) cc_final: 0.8209 (mp0) REVERT: I 238 TRP cc_start: 0.8808 (t60) cc_final: 0.8501 (t60) REVERT: I 280 ASP cc_start: 0.8391 (m-30) cc_final: 0.8104 (m-30) REVERT: I 309 ILE cc_start: 0.9110 (pt) cc_final: 0.8881 (mt) REVERT: I 335 GLN cc_start: 0.8384 (tt0) cc_final: 0.8151 (tt0) REVERT: I 371 MET cc_start: 0.8970 (OUTLIER) cc_final: 0.8595 (mtp) REVERT: I 394 MET cc_start: 0.8652 (ttt) cc_final: 0.8103 (tpp) REVERT: I 426 ASP cc_start: 0.8667 (t0) cc_final: 0.8422 (t0) REVERT: I 519 MET cc_start: 0.8777 (tpp) cc_final: 0.8173 (mmm) REVERT: I 529 ARG cc_start: 0.8641 (tpp80) cc_final: 0.8321 (tpp80) REVERT: I 611 LYS cc_start: 0.9309 (ttmt) cc_final: 0.8984 (ttmt) REVERT: I 616 HIS cc_start: 0.9291 (OUTLIER) cc_final: 0.8592 (t-90) REVERT: I 643 ASP cc_start: 0.8454 (t70) cc_final: 0.7875 (t0) REVERT: I 655 SER cc_start: 0.9217 (t) cc_final: 0.8911 (p) REVERT: I 684 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8355 (mm-30) REVERT: I 686 GLU cc_start: 0.9050 (tp30) cc_final: 0.8557 (tp30) REVERT: I 701 ASP cc_start: 0.8821 (p0) cc_final: 0.8350 (p0) REVERT: I 755 MET cc_start: 0.8774 (tpp) cc_final: 0.8527 (mmm) REVERT: I 759 ARG cc_start: 0.8955 (mmm-85) cc_final: 0.7472 (ttt180) REVERT: I 784 LYS cc_start: 0.8849 (tptp) cc_final: 0.8544 (ttmm) REVERT: I 786 TYR cc_start: 0.8067 (m-80) cc_final: 0.7399 (m-10) REVERT: I 796 GLN cc_start: 0.8679 (mm110) cc_final: 0.8461 (mp10) REVERT: I 848 MET cc_start: 0.8532 (mmm) cc_final: 0.7773 (mmm) REVERT: I 892 MET cc_start: 0.8228 (tpp) cc_final: 0.7247 (mmm) REVERT: M 154 TYR cc_start: 0.8181 (t80) cc_final: 0.7208 (t80) REVERT: M 183 GLN cc_start: 0.9454 (tm-30) cc_final: 0.9210 (tm-30) REVERT: M 243 MET cc_start: 0.8167 (ptt) cc_final: 0.7626 (ptt) REVERT: M 249 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7714 (mm) REVERT: M 258 LYS cc_start: 0.9252 (ptpp) cc_final: 0.8501 (mmtm) REVERT: M 266 GLU cc_start: 0.7564 (tt0) cc_final: 0.7277 (tt0) REVERT: M 297 GLU cc_start: 0.8333 (mp0) cc_final: 0.8121 (mp0) REVERT: M 301 GLU cc_start: 0.8597 (mm-30) cc_final: 0.8128 (tp30) REVERT: F 40 MET cc_start: 0.8534 (mmp) cc_final: 0.7875 (mmm) REVERT: F 110 GLU cc_start: 0.8554 (pp20) cc_final: 0.8301 (pp20) REVERT: F 147 ASP cc_start: 0.8578 (t0) cc_final: 0.8337 (t70) REVERT: F 183 ILE cc_start: 0.9450 (OUTLIER) cc_final: 0.9188 (tp) REVERT: F 209 CYS cc_start: 0.8704 (t) cc_final: 0.8386 (t) REVERT: F 214 TYR cc_start: 0.8714 (t80) cc_final: 0.8233 (t80) REVERT: F 396 ARG cc_start: 0.8189 (mmm-85) cc_final: 0.7604 (mmm-85) REVERT: F 399 ASP cc_start: 0.8924 (m-30) cc_final: 0.8480 (m-30) REVERT: F 406 LEU cc_start: 0.8805 (OUTLIER) cc_final: 0.8531 (mm) REVERT: F 423 GLU cc_start: 0.7304 (mp0) cc_final: 0.6821 (pm20) REVERT: F 503 MET cc_start: 0.8744 (tmm) cc_final: 0.8219 (tmm) REVERT: F 532 GLN cc_start: 0.8696 (tm-30) cc_final: 0.8424 (tm-30) REVERT: F 536 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7948 (mm-30) REVERT: F 537 ASP cc_start: 0.8742 (m-30) cc_final: 0.8520 (m-30) REVERT: F 575 SER cc_start: 0.9019 (m) cc_final: 0.8779 (t) REVERT: F 611 LYS cc_start: 0.9172 (ttmt) cc_final: 0.8816 (ttmm) REVERT: F 641 LEU cc_start: 0.9072 (tp) cc_final: 0.8782 (mp) REVERT: F 664 ARG cc_start: 0.8413 (mmm160) cc_final: 0.7791 (tpp80) REVERT: F 671 MET cc_start: 0.9130 (tpp) cc_final: 0.8870 (tpp) REVERT: F 684 GLU cc_start: 0.9165 (tp30) cc_final: 0.8510 (tp30) REVERT: F 695 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8437 (mm-30) REVERT: F 696 ASP cc_start: 0.8843 (m-30) cc_final: 0.8595 (m-30) REVERT: F 708 ASP cc_start: 0.7420 (OUTLIER) cc_final: 0.7093 (m-30) REVERT: F 719 GLU cc_start: 0.8834 (mp0) cc_final: 0.8501 (mp0) REVERT: F 750 ARG cc_start: 0.9186 (mtt180) cc_final: 0.8897 (mtt90) REVERT: F 752 GLN cc_start: 0.9131 (mm-40) cc_final: 0.8347 (tp-100) REVERT: F 759 ARG cc_start: 0.8781 (mtp85) cc_final: 0.8130 (ttt180) REVERT: F 766 MET cc_start: 0.9042 (OUTLIER) cc_final: 0.8728 (mmm) REVERT: F 768 ASP cc_start: 0.8792 (t0) cc_final: 0.8382 (t0) REVERT: F 850 LYS cc_start: 0.8778 (mmtm) cc_final: 0.8290 (mmtm) REVERT: F 881 MET cc_start: 0.8278 (tpp) cc_final: 0.8059 (tpt) REVERT: J 47 GLN cc_start: 0.8641 (tp40) cc_final: 0.8079 (tp-100) REVERT: J 70 ASP cc_start: 0.8539 (t0) cc_final: 0.8225 (t0) REVERT: J 109 GLU cc_start: 0.8862 (tp30) cc_final: 0.8238 (tp30) REVERT: J 113 GLN cc_start: 0.8819 (mp10) cc_final: 0.8253 (mp10) REVERT: J 187 LEU cc_start: 0.9523 (mm) cc_final: 0.9174 (pp) REVERT: J 309 ILE cc_start: 0.9217 (pt) cc_final: 0.8792 (mt) REVERT: J 335 GLN cc_start: 0.8382 (tt0) cc_final: 0.8135 (tm-30) REVERT: J 394 MET cc_start: 0.8411 (ttt) cc_final: 0.8141 (ttt) REVERT: J 399 ASP cc_start: 0.8414 (m-30) cc_final: 0.8033 (m-30) REVERT: J 423 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7643 (tp30) REVERT: J 426 ASP cc_start: 0.8613 (t0) cc_final: 0.8053 (t0) REVERT: J 529 ARG cc_start: 0.8687 (tpp80) cc_final: 0.7942 (mmm-85) REVERT: J 537 ASP cc_start: 0.8503 (OUTLIER) cc_final: 0.8245 (m-30) REVERT: J 585 GLU cc_start: 0.8375 (tp30) cc_final: 0.7413 (tp30) REVERT: J 590 ASN cc_start: 0.8688 (t0) cc_final: 0.7793 (m-40) REVERT: J 603 TYR cc_start: 0.8854 (t80) cc_final: 0.8612 (t80) REVERT: J 652 MET cc_start: 0.9488 (mmm) cc_final: 0.9227 (mmm) REVERT: J 655 SER cc_start: 0.9264 (t) cc_final: 0.8964 (p) REVERT: J 667 MET cc_start: 0.9045 (mmm) cc_final: 0.8722 (mmm) REVERT: J 728 TYR cc_start: 0.8991 (t80) cc_final: 0.8740 (t80) REVERT: J 759 ARG cc_start: 0.9034 (mmm-85) cc_final: 0.7701 (ttt-90) REVERT: J 766 MET cc_start: 0.8980 (mmt) cc_final: 0.8592 (mmm) REVERT: J 784 LYS cc_start: 0.8954 (ttmm) cc_final: 0.8658 (ttmm) REVERT: J 848 MET cc_start: 0.8351 (mmm) cc_final: 0.7257 (mmm) REVERT: N 6 LEU cc_start: 0.8582 (tt) cc_final: 0.8159 (tt) REVERT: N 20 LEU cc_start: 0.9400 (mm) cc_final: 0.9132 (mm) REVERT: N 26 GLN cc_start: 0.8759 (tt0) cc_final: 0.8320 (tm-30) REVERT: N 29 LEU cc_start: 0.9264 (tp) cc_final: 0.9057 (tt) REVERT: N 243 MET cc_start: 0.7868 (ptt) cc_final: 0.7517 (ptt) REVERT: N 286 PHE cc_start: 0.9084 (t80) cc_final: 0.8791 (t80) REVERT: N 328 HIS cc_start: 0.8373 (m-70) cc_final: 0.8114 (m-70) REVERT: G 95 MET cc_start: 0.7637 (pmm) cc_final: 0.7351 (pmm) REVERT: G 109 GLU cc_start: 0.8623 (tt0) cc_final: 0.7996 (tm-30) REVERT: G 111 MET cc_start: 0.8817 (OUTLIER) cc_final: 0.8296 (tmm) REVERT: G 157 GLU cc_start: 0.6639 (tp30) cc_final: 0.6224 (tp30) REVERT: G 183 ILE cc_start: 0.9444 (OUTLIER) cc_final: 0.9056 (tp) REVERT: G 254 VAL cc_start: 0.9502 (t) cc_final: 0.9265 (p) REVERT: G 256 THR cc_start: 0.9300 (p) cc_final: 0.9021 (t) REVERT: G 396 ARG cc_start: 0.8435 (mmm-85) cc_final: 0.7634 (mmm-85) REVERT: G 399 ASP cc_start: 0.8850 (m-30) cc_final: 0.8502 (m-30) REVERT: G 423 GLU cc_start: 0.7632 (mp0) cc_final: 0.7397 (mp0) REVERT: G 426 ASP cc_start: 0.7923 (t0) cc_final: 0.7342 (t0) REVERT: G 429 ILE cc_start: 0.9137 (tt) cc_final: 0.8847 (tp) REVERT: G 519 MET cc_start: 0.8832 (tpp) cc_final: 0.8476 (tpp) REVERT: G 537 ASP cc_start: 0.8501 (m-30) cc_final: 0.8154 (m-30) REVERT: G 555 ASP cc_start: 0.8614 (t0) cc_final: 0.8139 (t0) REVERT: G 591 GLU cc_start: 0.8248 (tm-30) cc_final: 0.7863 (tm-30) REVERT: G 592 MET cc_start: 0.8789 (OUTLIER) cc_final: 0.8320 (tpp) REVERT: G 594 GLU cc_start: 0.8429 (tt0) cc_final: 0.8210 (tt0) REVERT: G 611 LYS cc_start: 0.9103 (ttmt) cc_final: 0.8850 (ttmm) REVERT: G 641 LEU cc_start: 0.8931 (tp) cc_final: 0.8577 (mp) REVERT: G 667 MET cc_start: 0.8650 (mmm) cc_final: 0.8432 (mmm) REVERT: G 709 MET cc_start: 0.8459 (mmm) cc_final: 0.8190 (mmm) REVERT: G 752 GLN cc_start: 0.9051 (mm-40) cc_final: 0.8442 (mm-40) REVERT: G 759 ARG cc_start: 0.8843 (mtp85) cc_final: 0.8367 (ttt180) REVERT: G 859 GLU cc_start: 0.8044 (tm-30) cc_final: 0.7668 (tm-30) REVERT: K 109 GLU cc_start: 0.8798 (tp30) cc_final: 0.8430 (tp30) REVERT: K 122 GLU cc_start: 0.8948 (mp0) cc_final: 0.8537 (mp0) REVERT: K 231 GLU cc_start: 0.8805 (mp0) cc_final: 0.8491 (mp0) REVERT: K 296 CYS cc_start: 0.8843 (m) cc_final: 0.8326 (m) REVERT: K 309 ILE cc_start: 0.9025 (pt) cc_final: 0.8683 (mm) REVERT: K 316 GLN cc_start: 0.8949 (mp10) cc_final: 0.8600 (mp10) REVERT: K 318 ILE cc_start: 0.8974 (mt) cc_final: 0.8676 (mm) REVERT: K 339 ASP cc_start: 0.8683 (m-30) cc_final: 0.8374 (m-30) REVERT: K 348 MET cc_start: 0.8604 (OUTLIER) cc_final: 0.8305 (mtm) REVERT: K 394 MET cc_start: 0.8713 (ttt) cc_final: 0.8496 (ttt) REVERT: K 397 GLN cc_start: 0.8680 (mm-40) cc_final: 0.8457 (mm-40) REVERT: K 399 ASP cc_start: 0.8399 (m-30) cc_final: 0.7981 (m-30) REVERT: K 407 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.7988 (mm) REVERT: K 409 MET cc_start: 0.8672 (mmm) cc_final: 0.8400 (mmm) REVERT: K 473 ARG cc_start: 0.8633 (mtm110) cc_final: 0.7522 (mtp85) REVERT: K 525 VAL cc_start: 0.9149 (t) cc_final: 0.8852 (p) REVERT: K 529 ARG cc_start: 0.8599 (tpp80) cc_final: 0.8021 (tpp80) REVERT: K 532 GLN cc_start: 0.9019 (tp-100) cc_final: 0.8473 (tp40) REVERT: K 536 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7542 (mm-30) REVERT: K 619 LEU cc_start: 0.8943 (tp) cc_final: 0.8725 (tt) REVERT: K 628 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8363 (mp) REVERT: K 643 ASP cc_start: 0.8542 (t70) cc_final: 0.7924 (t0) REVERT: K 665 ASP cc_start: 0.8234 (m-30) cc_final: 0.7944 (m-30) REVERT: K 686 GLU cc_start: 0.8957 (tp30) cc_final: 0.8436 (tp30) REVERT: K 755 MET cc_start: 0.8744 (tpp) cc_final: 0.8396 (tpp) REVERT: K 759 ARG cc_start: 0.8903 (mmm-85) cc_final: 0.7796 (ttt-90) REVERT: K 765 ILE cc_start: 0.9546 (tp) cc_final: 0.9289 (tp) REVERT: K 766 MET cc_start: 0.8771 (mmt) cc_final: 0.8556 (mmm) REVERT: K 784 LYS cc_start: 0.8963 (ttmm) cc_final: 0.8596 (ttmm) REVERT: K 803 ASP cc_start: 0.8113 (t0) cc_final: 0.7648 (t0) REVERT: K 812 TYR cc_start: 0.8068 (t80) cc_final: 0.7779 (t80) REVERT: O 138 GLU cc_start: 0.8925 (tm-30) cc_final: 0.8584 (tm-30) REVERT: O 139 ILE cc_start: 0.9553 (mm) cc_final: 0.9181 (mm) REVERT: O 167 ARG cc_start: 0.8682 (mtp-110) cc_final: 0.8345 (mtm110) REVERT: O 171 LYS cc_start: 0.9220 (mmmm) cc_final: 0.8841 (mttt) REVERT: O 182 GLU cc_start: 0.8427 (pt0) cc_final: 0.8073 (pt0) REVERT: O 185 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8090 (mm-30) REVERT: O 243 MET cc_start: 0.8083 (ptt) cc_final: 0.7714 (ptt) REVERT: O 274 ASN cc_start: 0.8243 (t0) cc_final: 0.7735 (t0) REVERT: O 301 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8309 (tp30) REVERT: O 306 LYS cc_start: 0.9165 (mmmm) cc_final: 0.8759 (mmmm) outliers start: 279 outliers final: 189 residues processed: 2455 average time/residue: 0.7019 time to fit residues: 2945.9588 Evaluate side-chains 2441 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 214 poor density : 2227 time to evaluate : 6.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 94 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 581 ASN Chi-restraints excluded: chain A residue 613 ASP Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 743 GLN Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 121 ASP Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 581 ASN Chi-restraints excluded: chain B residue 599 ILE Chi-restraints excluded: chain B residue 616 HIS Chi-restraints excluded: chain B residue 617 LEU Chi-restraints excluded: chain B residue 628 LEU Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 661 ILE Chi-restraints excluded: chain B residue 700 THR Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 237 ILE Chi-restraints excluded: chain C residue 249 LEU Chi-restraints excluded: chain C residue 259 MET Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 348 MET Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 426 ASP Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 592 MET Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 619 LEU Chi-restraints excluded: chain D residue 666 MET Chi-restraints excluded: chain D residue 708 ASP Chi-restraints excluded: chain D residue 718 ILE Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 145 LEU Chi-restraints excluded: chain H residue 254 VAL Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 267 LEU Chi-restraints excluded: chain H residue 273 VAL Chi-restraints excluded: chain H residue 359 ILE Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 416 VAL Chi-restraints excluded: chain H residue 467 HIS Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 544 LEU Chi-restraints excluded: chain H residue 723 GLN Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 827 ILE Chi-restraints excluded: chain H residue 863 VAL Chi-restraints excluded: chain L residue 27 ILE Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 158 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 245 GLN Chi-restraints excluded: chain L residue 259 MET Chi-restraints excluded: chain L residue 272 VAL Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 38 GLU Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 124 GLU Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 254 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 273 VAL Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 327 LEU Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 729 THR Chi-restraints excluded: chain E residue 732 LEU Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 174 VAL Chi-restraints excluded: chain I residue 191 ILE Chi-restraints excluded: chain I residue 254 VAL Chi-restraints excluded: chain I residue 371 MET Chi-restraints excluded: chain I residue 407 LEU Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 700 THR Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain I residue 762 LEU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain I residue 890 LEU Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 158 VAL Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 249 LEU Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 293 ILE Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 481 GLU Chi-restraints excluded: chain F residue 527 PHE Chi-restraints excluded: chain F residue 592 MET Chi-restraints excluded: chain F residue 617 LEU Chi-restraints excluded: chain F residue 644 SER Chi-restraints excluded: chain F residue 708 ASP Chi-restraints excluded: chain F residue 729 THR Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 766 MET Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 816 LYS Chi-restraints excluded: chain J residue 106 THR Chi-restraints excluded: chain J residue 239 LEU Chi-restraints excluded: chain J residue 256 THR Chi-restraints excluded: chain J residue 278 VAL Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 510 ASP Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 750 ARG Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 833 SER Chi-restraints excluded: chain J residue 889 SER Chi-restraints excluded: chain N residue 151 ILE Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain N residue 251 MET Chi-restraints excluded: chain N residue 266 GLU Chi-restraints excluded: chain N residue 267 SER Chi-restraints excluded: chain N residue 272 VAL Chi-restraints excluded: chain N residue 275 SER Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 187 LEU Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 327 LEU Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 357 LEU Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 407 LEU Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 592 MET Chi-restraints excluded: chain G residue 627 VAL Chi-restraints excluded: chain G residue 675 LEU Chi-restraints excluded: chain G residue 729 THR Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 823 ILE Chi-restraints excluded: chain G residue 834 ASN Chi-restraints excluded: chain G residue 849 THR Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 256 THR Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 335 GLN Chi-restraints excluded: chain K residue 348 MET Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 407 LEU Chi-restraints excluded: chain K residue 416 VAL Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 531 ASN Chi-restraints excluded: chain K residue 538 LEU Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 628 LEU Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain O residue 27 ILE Chi-restraints excluded: chain O residue 158 VAL Chi-restraints excluded: chain O residue 162 ILE Chi-restraints excluded: chain O residue 272 VAL Chi-restraints excluded: chain O residue 290 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 345 optimal weight: 0.3980 chunk 66 optimal weight: 7.9990 chunk 819 optimal weight: 3.9990 chunk 390 optimal weight: 8.9990 chunk 736 optimal weight: 4.9990 chunk 433 optimal weight: 5.9990 chunk 420 optimal weight: 0.0050 chunk 932 optimal weight: 0.3980 chunk 298 optimal weight: 7.9990 chunk 203 optimal weight: 0.9980 chunk 231 optimal weight: 2.9990 overall best weight: 0.9596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 244 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 532 GLN ** B 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 244 HIS ** D 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 532 GLN H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 531 ASN H 723 GLN L 328 HIS E 244 HIS E 252 GLN ** I 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 328 HIS F 244 HIS ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 244 HIS ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 702 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 274 ASN G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 581 ASN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 531 ASN O 245 GLN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 328 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3183 r_free = 0.3183 target = 0.077844 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2980 r_free = 0.2980 target = 0.067313 restraints weight = 198753.936| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3031 r_free = 0.3031 target = 0.069943 restraints weight = 91103.844| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.071646 restraints weight = 51426.176| |-----------------------------------------------------------------------------| r_work (final): 0.3060 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8401 moved from start: 0.4283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 78745 Z= 0.188 Angle : 0.653 18.207 106780 Z= 0.321 Chirality : 0.044 0.331 11975 Planarity : 0.004 0.082 13815 Dihedral : 4.089 19.359 10675 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 7.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 3.12 % Allowed : 24.08 % Favored : 72.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.64 (0.09), residues: 9490 helix: 1.64 (0.08), residues: 4195 sheet: -0.18 (0.16), residues: 1115 loop : -0.63 (0.09), residues: 4180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 637 HIS 0.022 0.001 HIS A 244 PHE 0.028 0.001 PHE L 322 TYR 0.042 0.001 TYR E 812 ARG 0.018 0.001 ARG A 807 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2582 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 262 poor density : 2320 time to evaluate : 6.703 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: A 51 MET cc_start: 0.6273 (pmm) cc_final: 0.5986 (pmm) REVERT: A 111 MET cc_start: 0.8638 (tmm) cc_final: 0.8308 (tmm) REVERT: A 158 VAL cc_start: 0.8388 (t) cc_final: 0.8139 (m) REVERT: A 172 LEU cc_start: 0.9566 (mt) cc_final: 0.9239 (mt) REVERT: A 261 GLN cc_start: 0.8803 (tp40) cc_final: 0.8567 (tp40) REVERT: A 262 ASP cc_start: 0.8479 (p0) cc_final: 0.7645 (p0) REVERT: A 276 GLN cc_start: 0.8491 (tp40) cc_final: 0.8184 (tp40) REVERT: A 328 THR cc_start: 0.8814 (OUTLIER) cc_final: 0.8556 (t) REVERT: A 356 ASP cc_start: 0.8192 (t0) cc_final: 0.7944 (t0) REVERT: A 409 MET cc_start: 0.8445 (mmp) cc_final: 0.8136 (mmp) REVERT: A 423 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7146 (mp0) REVERT: A 512 GLU cc_start: 0.8559 (mp0) cc_final: 0.8249 (mp0) REVERT: A 519 MET cc_start: 0.8867 (tpp) cc_final: 0.8413 (mmm) REVERT: A 532 GLN cc_start: 0.8679 (tm130) cc_final: 0.8293 (tm-30) REVERT: A 536 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7351 (mm-30) REVERT: A 614 MET cc_start: 0.8874 (mmm) cc_final: 0.8630 (tpt) REVERT: A 667 MET cc_start: 0.8580 (mmm) cc_final: 0.8291 (mmm) REVERT: A 671 MET cc_start: 0.8808 (tpp) cc_final: 0.8507 (tpp) REVERT: A 695 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8381 (mm-30) REVERT: A 696 ASP cc_start: 0.8729 (m-30) cc_final: 0.8409 (m-30) REVERT: A 710 LEU cc_start: 0.9008 (tt) cc_final: 0.8756 (tp) REVERT: A 718 ILE cc_start: 0.8961 (OUTLIER) cc_final: 0.8383 (pt) REVERT: A 719 GLU cc_start: 0.8651 (mp0) cc_final: 0.8392 (mm-30) REVERT: A 731 MET cc_start: 0.8607 (tpp) cc_final: 0.8139 (mmm) REVERT: A 759 ARG cc_start: 0.8691 (mtp85) cc_final: 0.8007 (tmt170) REVERT: A 767 ASP cc_start: 0.7664 (m-30) cc_final: 0.7363 (m-30) REVERT: A 771 TRP cc_start: 0.8834 (m100) cc_final: 0.8373 (m100) REVERT: A 817 TYR cc_start: 0.8548 (m-80) cc_final: 0.8271 (m-80) REVERT: A 848 MET cc_start: 0.8369 (mmp) cc_final: 0.8046 (mmm) REVERT: A 884 MET cc_start: 0.7587 (mmm) cc_final: 0.6891 (tpp) REVERT: A 885 ASP cc_start: 0.7947 (t0) cc_final: 0.7410 (t70) REVERT: A 888 GLN cc_start: 0.9069 (mt0) cc_final: 0.8747 (tt0) REVERT: B 70 ASP cc_start: 0.8876 (t0) cc_final: 0.8246 (t0) REVERT: B 95 MET cc_start: 0.7723 (pmm) cc_final: 0.7511 (pmm) REVERT: B 111 MET cc_start: 0.8877 (tpt) cc_final: 0.8663 (tpp) REVERT: B 128 SER cc_start: 0.9114 (t) cc_final: 0.8841 (p) REVERT: B 133 LYS cc_start: 0.9318 (mttm) cc_final: 0.8881 (mttm) REVERT: B 221 GLN cc_start: 0.9277 (tp40) cc_final: 0.9070 (tp-100) REVERT: B 231 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8730 (mp0) REVERT: B 240 GLU cc_start: 0.8755 (tt0) cc_final: 0.8357 (tm-30) REVERT: B 259 ARG cc_start: 0.8250 (tpp80) cc_final: 0.7809 (ttm-80) REVERT: B 317 ARG cc_start: 0.9138 (mtp180) cc_final: 0.8812 (mtp-110) REVERT: B 318 ILE cc_start: 0.8879 (mt) cc_final: 0.8652 (mm) REVERT: B 335 GLN cc_start: 0.8311 (tt0) cc_final: 0.7974 (tm-30) REVERT: B 339 ASP cc_start: 0.8675 (m-30) cc_final: 0.8079 (m-30) REVERT: B 348 MET cc_start: 0.8578 (mtm) cc_final: 0.8274 (mtm) REVERT: B 355 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8271 (mm) REVERT: B 371 MET cc_start: 0.8637 (mmt) cc_final: 0.8229 (mmt) REVERT: B 394 MET cc_start: 0.8507 (ttt) cc_final: 0.8129 (ttt) REVERT: B 426 ASP cc_start: 0.8618 (t0) cc_final: 0.8346 (t0) REVERT: B 473 ARG cc_start: 0.8637 (mtm110) cc_final: 0.7787 (mtp85) REVERT: B 524 MET cc_start: 0.9327 (mmt) cc_final: 0.8838 (mmm) REVERT: B 600 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7956 (mt-10) REVERT: B 611 LYS cc_start: 0.9279 (ttmt) cc_final: 0.8878 (ttmm) REVERT: B 643 ASP cc_start: 0.8512 (t70) cc_final: 0.7970 (t0) REVERT: B 652 MET cc_start: 0.9218 (mmp) cc_final: 0.8990 (mmm) REVERT: B 667 MET cc_start: 0.8835 (mmm) cc_final: 0.8538 (mmm) REVERT: B 680 LYS cc_start: 0.9244 (mtmt) cc_final: 0.8984 (mtpp) REVERT: B 686 GLU cc_start: 0.8848 (tp30) cc_final: 0.8103 (tp30) REVERT: B 701 ASP cc_start: 0.8778 (p0) cc_final: 0.8436 (p0) REVERT: B 702 GLN cc_start: 0.8813 (mm-40) cc_final: 0.8279 (mm-40) REVERT: B 703 VAL cc_start: 0.8885 (t) cc_final: 0.8564 (m) REVERT: B 732 LEU cc_start: 0.9349 (mm) cc_final: 0.8871 (mm) REVERT: B 759 ARG cc_start: 0.8851 (mmm-85) cc_final: 0.7541 (ttt180) REVERT: B 766 MET cc_start: 0.8611 (mmm) cc_final: 0.8358 (mmm) REVERT: B 772 VAL cc_start: 0.9387 (m) cc_final: 0.8996 (p) REVERT: B 786 TYR cc_start: 0.8030 (m-80) cc_final: 0.7724 (m-10) REVERT: B 892 MET cc_start: 0.5577 (OUTLIER) cc_final: 0.5193 (ttt) REVERT: C 20 LEU cc_start: 0.9294 (mm) cc_final: 0.9005 (mm) REVERT: C 26 GLN cc_start: 0.8972 (tt0) cc_final: 0.8514 (tm-30) REVERT: C 138 GLU cc_start: 0.8869 (tm-30) cc_final: 0.8520 (tm-30) REVERT: C 139 ILE cc_start: 0.9518 (mm) cc_final: 0.9093 (mm) REVERT: C 171 LYS cc_start: 0.9301 (mmtt) cc_final: 0.8875 (mttp) REVERT: C 185 GLU cc_start: 0.8994 (tp30) cc_final: 0.8338 (tp30) REVERT: C 191 ARG cc_start: 0.8876 (mmm160) cc_final: 0.8625 (mmm160) REVERT: C 243 MET cc_start: 0.7938 (ptt) cc_final: 0.6402 (ptt) REVERT: C 258 LYS cc_start: 0.9323 (ptpp) cc_final: 0.8689 (mmtm) REVERT: C 301 GLU cc_start: 0.8686 (mm-30) cc_final: 0.8354 (tp30) REVERT: C 304 LYS cc_start: 0.9250 (ttmt) cc_final: 0.8893 (mtpt) REVERT: C 306 LYS cc_start: 0.9142 (mmmm) cc_final: 0.8916 (mmmm) REVERT: D 40 MET cc_start: 0.8449 (mmp) cc_final: 0.7903 (mmm) REVERT: D 49 ASP cc_start: 0.7880 (t0) cc_final: 0.7621 (m-30) REVERT: D 66 LYS cc_start: 0.8913 (mmmm) cc_final: 0.8694 (tppp) REVERT: D 167 GLU cc_start: 0.7838 (OUTLIER) cc_final: 0.7521 (tp30) REVERT: D 240 GLU cc_start: 0.8783 (tt0) cc_final: 0.8309 (tp30) REVERT: D 252 GLN cc_start: 0.8052 (pp30) cc_final: 0.7626 (pp30) REVERT: D 262 ASP cc_start: 0.8699 (p0) cc_final: 0.8093 (p0) REVERT: D 283 ARG cc_start: 0.8479 (ttm110) cc_final: 0.8245 (mtt-85) REVERT: D 461 GLU cc_start: 0.7392 (pm20) cc_final: 0.7127 (pm20) REVERT: D 477 ILE cc_start: 0.8821 (OUTLIER) cc_final: 0.8602 (mp) REVERT: D 503 MET cc_start: 0.8758 (tmm) cc_final: 0.8252 (tmm) REVERT: D 536 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7398 (mm-30) REVERT: D 555 ASP cc_start: 0.8652 (t0) cc_final: 0.8230 (t0) REVERT: D 611 LYS cc_start: 0.9087 (ttmm) cc_final: 0.8885 (ttmt) REVERT: D 671 MET cc_start: 0.8801 (tpp) cc_final: 0.8448 (tpp) REVERT: D 695 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8711 (mm-30) REVERT: D 750 ARG cc_start: 0.9169 (mmt90) cc_final: 0.8962 (mmt90) REVERT: D 752 GLN cc_start: 0.9128 (mm-40) cc_final: 0.8557 (mm-40) REVERT: D 759 ARG cc_start: 0.8683 (mtp85) cc_final: 0.8167 (ttt180) REVERT: D 764 ARG cc_start: 0.8807 (ttp80) cc_final: 0.8504 (ttp80) REVERT: D 768 ASP cc_start: 0.8600 (t0) cc_final: 0.7995 (t0) REVERT: D 850 LYS cc_start: 0.8686 (mmtm) cc_final: 0.8423 (mmtm) REVERT: D 880 LYS cc_start: 0.9276 (ptpp) cc_final: 0.9041 (ptmt) REVERT: H 70 ASP cc_start: 0.8844 (t0) cc_final: 0.8533 (t0) REVERT: H 102 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8817 (mm) REVERT: H 109 GLU cc_start: 0.8809 (tp30) cc_final: 0.8469 (tp30) REVERT: H 132 LYS cc_start: 0.8928 (ttmm) cc_final: 0.8244 (tppt) REVERT: H 133 LYS cc_start: 0.9141 (mttm) cc_final: 0.8939 (mttt) REVERT: H 187 LEU cc_start: 0.9466 (mt) cc_final: 0.9182 (pp) REVERT: H 188 ASP cc_start: 0.8704 (m-30) cc_final: 0.8328 (m-30) REVERT: H 241 ARG cc_start: 0.8515 (ttp-110) cc_final: 0.8215 (ttp-110) REVERT: H 280 ASP cc_start: 0.8384 (m-30) cc_final: 0.7956 (m-30) REVERT: H 309 ILE cc_start: 0.9179 (pt) cc_final: 0.8941 (mt) REVERT: H 317 ARG cc_start: 0.9112 (mtp180) cc_final: 0.8864 (mtp180) REVERT: H 339 ASP cc_start: 0.8465 (m-30) cc_final: 0.8249 (m-30) REVERT: H 371 MET cc_start: 0.8857 (mtt) cc_final: 0.8473 (mmt) REVERT: H 394 MET cc_start: 0.8585 (ttt) cc_final: 0.8260 (ttt) REVERT: H 397 GLN cc_start: 0.8912 (mm110) cc_final: 0.8656 (mm-40) REVERT: H 409 MET cc_start: 0.9029 (mmt) cc_final: 0.8802 (mmm) REVERT: H 423 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7674 (tp30) REVERT: H 426 ASP cc_start: 0.8518 (t0) cc_final: 0.8297 (t0) REVERT: H 439 PHE cc_start: 0.8697 (m-80) cc_final: 0.8360 (m-80) REVERT: H 473 ARG cc_start: 0.8619 (mtm110) cc_final: 0.8303 (mtm110) REVERT: H 522 PHE cc_start: 0.8941 (t80) cc_final: 0.8578 (t80) REVERT: H 529 ARG cc_start: 0.8440 (tpp80) cc_final: 0.7559 (tpp80) REVERT: H 532 GLN cc_start: 0.9153 (tp40) cc_final: 0.8406 (tp40) REVERT: H 544 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8598 (mt) REVERT: H 585 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7850 (mm-30) REVERT: H 600 GLU cc_start: 0.8518 (mt-10) cc_final: 0.8075 (mt-10) REVERT: H 611 LYS cc_start: 0.9387 (ttmt) cc_final: 0.9094 (ttmm) REVERT: H 641 LEU cc_start: 0.9223 (tp) cc_final: 0.8992 (tp) REVERT: H 686 GLU cc_start: 0.8929 (tp30) cc_final: 0.8674 (tp30) REVERT: H 705 MET cc_start: 0.7839 (ttm) cc_final: 0.7496 (mtt) REVERT: H 723 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.8104 (tp40) REVERT: H 759 ARG cc_start: 0.8945 (mmm-85) cc_final: 0.7558 (ttt-90) REVERT: H 766 MET cc_start: 0.8854 (mmt) cc_final: 0.8498 (mmm) REVERT: H 784 LYS cc_start: 0.8849 (tptp) cc_final: 0.8632 (ttmm) REVERT: H 803 ASP cc_start: 0.8031 (t0) cc_final: 0.7746 (t0) REVERT: H 850 LYS cc_start: 0.8936 (mptt) cc_final: 0.8576 (mmtt) REVERT: H 892 MET cc_start: 0.7365 (mmm) cc_final: 0.7154 (mmp) REVERT: L 20 LEU cc_start: 0.9325 (mm) cc_final: 0.8963 (mm) REVERT: L 26 GLN cc_start: 0.8713 (tt0) cc_final: 0.8267 (tm-30) REVERT: L 138 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8609 (tm-30) REVERT: L 183 GLN cc_start: 0.9388 (tm-30) cc_final: 0.8919 (tm-30) REVERT: L 186 ARG cc_start: 0.9390 (tpp80) cc_final: 0.9153 (tpp80) REVERT: L 243 MET cc_start: 0.7666 (ptt) cc_final: 0.7037 (ptt) REVERT: L 251 MET cc_start: 0.8275 (tmm) cc_final: 0.7975 (tmm) REVERT: L 258 LYS cc_start: 0.9004 (mttt) cc_final: 0.8608 (mmtm) REVERT: E 38 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.7910 (mp0) REVERT: E 134 VAL cc_start: 0.9447 (t) cc_final: 0.9224 (p) REVERT: E 147 ASP cc_start: 0.8508 (t0) cc_final: 0.8209 (t70) REVERT: E 167 GLU cc_start: 0.8181 (tp30) cc_final: 0.7888 (tp30) REVERT: E 168 PHE cc_start: 0.9081 (p90) cc_final: 0.8545 (p90) REVERT: E 172 LEU cc_start: 0.9518 (mt) cc_final: 0.9188 (mt) REVERT: E 183 ILE cc_start: 0.9395 (mm) cc_final: 0.9149 (tp) REVERT: E 225 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8645 (tm-30) REVERT: E 283 ARG cc_start: 0.8482 (ttm110) cc_final: 0.8234 (mtt-85) REVERT: E 371 MET cc_start: 0.8893 (mtm) cc_final: 0.8668 (mtp) REVERT: E 399 ASP cc_start: 0.8824 (m-30) cc_final: 0.8476 (m-30) REVERT: E 423 GLU cc_start: 0.7319 (mp0) cc_final: 0.6910 (mp0) REVERT: E 585 GLU cc_start: 0.8452 (tp30) cc_final: 0.7846 (tp30) REVERT: E 620 MET cc_start: 0.8945 (ttm) cc_final: 0.8702 (ttm) REVERT: E 664 ARG cc_start: 0.8257 (mmm160) cc_final: 0.7734 (tpp80) REVERT: E 667 MET cc_start: 0.8523 (mmm) cc_final: 0.8274 (mmp) REVERT: E 708 ASP cc_start: 0.7785 (m-30) cc_final: 0.7458 (m-30) REVERT: E 709 MET cc_start: 0.8462 (mmm) cc_final: 0.8199 (mmm) REVERT: E 724 GLU cc_start: 0.8787 (tp30) cc_final: 0.8570 (tp30) REVERT: E 732 LEU cc_start: 0.9270 (OUTLIER) cc_final: 0.8943 (mp) REVERT: E 752 GLN cc_start: 0.9054 (mm-40) cc_final: 0.8221 (tp-100) REVERT: E 759 ARG cc_start: 0.8914 (mtp85) cc_final: 0.8506 (ttt180) REVERT: E 823 ILE cc_start: 0.9103 (mt) cc_final: 0.8832 (pt) REVERT: E 848 MET cc_start: 0.8334 (mmp) cc_final: 0.7954 (mmm) REVERT: E 850 LYS cc_start: 0.8810 (mmtm) cc_final: 0.8220 (mmmt) REVERT: I 70 ASP cc_start: 0.8624 (t0) cc_final: 0.8040 (t0) REVERT: I 109 GLU cc_start: 0.8764 (tp30) cc_final: 0.8284 (tp30) REVERT: I 167 GLU cc_start: 0.7621 (tm-30) cc_final: 0.7140 (tm-30) REVERT: I 231 GLU cc_start: 0.8649 (mp0) cc_final: 0.8166 (mp0) REVERT: I 280 ASP cc_start: 0.8338 (m-30) cc_final: 0.8059 (m-30) REVERT: I 309 ILE cc_start: 0.9095 (pt) cc_final: 0.8890 (mt) REVERT: I 316 GLN cc_start: 0.8846 (mp10) cc_final: 0.8541 (mp10) REVERT: I 371 MET cc_start: 0.8927 (OUTLIER) cc_final: 0.8571 (mtp) REVERT: I 394 MET cc_start: 0.8621 (ttt) cc_final: 0.8018 (tpp) REVERT: I 423 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7595 (tp30) REVERT: I 426 ASP cc_start: 0.8616 (t0) cc_final: 0.8356 (t0) REVERT: I 519 MET cc_start: 0.8709 (tpp) cc_final: 0.8100 (mmm) REVERT: I 529 ARG cc_start: 0.8640 (tpp80) cc_final: 0.8344 (tpp80) REVERT: I 611 LYS cc_start: 0.9326 (ttmt) cc_final: 0.9021 (ttmt) REVERT: I 616 HIS cc_start: 0.9310 (OUTLIER) cc_final: 0.8614 (t-90) REVERT: I 643 ASP cc_start: 0.8290 (t70) cc_final: 0.7709 (t0) REVERT: I 655 SER cc_start: 0.9198 (t) cc_final: 0.8884 (p) REVERT: I 684 GLU cc_start: 0.8553 (mm-30) cc_final: 0.8264 (mm-30) REVERT: I 686 GLU cc_start: 0.8966 (tp30) cc_final: 0.8470 (tp30) REVERT: I 701 ASP cc_start: 0.8739 (p0) cc_final: 0.8267 (p0) REVERT: I 755 MET cc_start: 0.8758 (tpp) cc_final: 0.8555 (mmm) REVERT: I 759 ARG cc_start: 0.8882 (mmm-85) cc_final: 0.7456 (ttt180) REVERT: I 784 LYS cc_start: 0.8833 (tptp) cc_final: 0.8386 (ttmm) REVERT: I 786 TYR cc_start: 0.8059 (m-80) cc_final: 0.7172 (m-10) REVERT: I 848 MET cc_start: 0.8454 (mmm) cc_final: 0.7749 (mmm) REVERT: I 892 MET cc_start: 0.8189 (tpp) cc_final: 0.7249 (mmm) REVERT: M 154 TYR cc_start: 0.8156 (t80) cc_final: 0.7100 (t80) REVERT: M 180 VAL cc_start: 0.9342 (p) cc_final: 0.9137 (m) REVERT: M 183 GLN cc_start: 0.9446 (tm-30) cc_final: 0.9213 (tm-30) REVERT: M 243 MET cc_start: 0.8091 (ptt) cc_final: 0.7514 (ptt) REVERT: M 249 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7627 (mm) REVERT: M 258 LYS cc_start: 0.9248 (ptpp) cc_final: 0.8554 (mmtm) REVERT: M 297 GLU cc_start: 0.8296 (mp0) cc_final: 0.8096 (mp0) REVERT: M 301 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8133 (tp30) REVERT: F 110 GLU cc_start: 0.8517 (pp20) cc_final: 0.8232 (pp20) REVERT: F 147 ASP cc_start: 0.8538 (t0) cc_final: 0.8320 (t70) REVERT: F 183 ILE cc_start: 0.9463 (OUTLIER) cc_final: 0.9170 (tp) REVERT: F 188 ASP cc_start: 0.8532 (p0) cc_final: 0.8302 (t0) REVERT: F 209 CYS cc_start: 0.8685 (t) cc_final: 0.8385 (t) REVERT: F 214 TYR cc_start: 0.8703 (t80) cc_final: 0.8265 (t80) REVERT: F 327 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8137 (mm) REVERT: F 399 ASP cc_start: 0.8832 (m-30) cc_final: 0.8388 (m-30) REVERT: F 406 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8541 (mm) REVERT: F 423 GLU cc_start: 0.7378 (mp0) cc_final: 0.6844 (pm20) REVERT: F 503 MET cc_start: 0.8688 (tmm) cc_final: 0.8190 (tmm) REVERT: F 536 GLU cc_start: 0.8162 (mm-30) cc_final: 0.7744 (tp30) REVERT: F 575 SER cc_start: 0.8988 (m) cc_final: 0.8747 (t) REVERT: F 611 LYS cc_start: 0.9177 (ttmt) cc_final: 0.8827 (ttmm) REVERT: F 641 LEU cc_start: 0.9072 (tp) cc_final: 0.8788 (mp) REVERT: F 664 ARG cc_start: 0.8374 (mmm160) cc_final: 0.7749 (tpp80) REVERT: F 671 MET cc_start: 0.9110 (tpp) cc_final: 0.8868 (tpp) REVERT: F 684 GLU cc_start: 0.9108 (tp30) cc_final: 0.8259 (tp30) REVERT: F 695 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8379 (mm-30) REVERT: F 696 ASP cc_start: 0.8790 (m-30) cc_final: 0.8587 (m-30) REVERT: F 750 ARG cc_start: 0.9124 (mtt180) cc_final: 0.8845 (mtt90) REVERT: F 752 GLN cc_start: 0.9098 (mm-40) cc_final: 0.8363 (tp-100) REVERT: F 759 ARG cc_start: 0.8759 (mtp85) cc_final: 0.8150 (ttt180) REVERT: F 768 ASP cc_start: 0.8884 (t0) cc_final: 0.8314 (t0) REVERT: F 850 LYS cc_start: 0.8789 (mmtm) cc_final: 0.8383 (mmtm) REVERT: F 881 MET cc_start: 0.8323 (tpp) cc_final: 0.8084 (tpt) REVERT: J 47 GLN cc_start: 0.8634 (tp40) cc_final: 0.8083 (tp-100) REVERT: J 70 ASP cc_start: 0.8458 (t0) cc_final: 0.8162 (t0) REVERT: J 71 ILE cc_start: 0.9510 (tp) cc_final: 0.9302 (tp) REVERT: J 109 GLU cc_start: 0.8766 (tp30) cc_final: 0.8164 (tp30) REVERT: J 113 GLN cc_start: 0.8834 (mp10) cc_final: 0.8280 (mp10) REVERT: J 187 LEU cc_start: 0.9506 (mm) cc_final: 0.9193 (pp) REVERT: J 309 ILE cc_start: 0.9195 (pt) cc_final: 0.8802 (mt) REVERT: J 335 GLN cc_start: 0.8336 (tt0) cc_final: 0.8102 (tm-30) REVERT: J 399 ASP cc_start: 0.8392 (m-30) cc_final: 0.7986 (m-30) REVERT: J 423 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7612 (tp30) REVERT: J 426 ASP cc_start: 0.8577 (t0) cc_final: 0.8039 (t0) REVERT: J 529 ARG cc_start: 0.8645 (tpp80) cc_final: 0.7930 (mmm-85) REVERT: J 537 ASP cc_start: 0.8466 (OUTLIER) cc_final: 0.8220 (m-30) REVERT: J 585 GLU cc_start: 0.8328 (tp30) cc_final: 0.7330 (tp30) REVERT: J 590 ASN cc_start: 0.8649 (t0) cc_final: 0.7816 (m-40) REVERT: J 603 TYR cc_start: 0.8831 (t80) cc_final: 0.8425 (t80) REVERT: J 652 MET cc_start: 0.9460 (mmm) cc_final: 0.9240 (mmm) REVERT: J 655 SER cc_start: 0.9248 (t) cc_final: 0.8938 (p) REVERT: J 667 MET cc_start: 0.8965 (mmm) cc_final: 0.8720 (mmm) REVERT: J 701 ASP cc_start: 0.8542 (p0) cc_final: 0.8043 (p0) REVERT: J 728 TYR cc_start: 0.8970 (t80) cc_final: 0.8753 (t80) REVERT: J 759 ARG cc_start: 0.9016 (mmm-85) cc_final: 0.7699 (ttt-90) REVERT: J 766 MET cc_start: 0.8940 (mmt) cc_final: 0.8574 (mmm) REVERT: J 784 LYS cc_start: 0.8900 (ttmm) cc_final: 0.8622 (ttmm) REVERT: N 6 LEU cc_start: 0.8610 (tt) cc_final: 0.8196 (tt) REVERT: N 20 LEU cc_start: 0.9400 (mm) cc_final: 0.9099 (mm) REVERT: N 26 GLN cc_start: 0.8760 (tt0) cc_final: 0.8451 (tm-30) REVERT: N 29 LEU cc_start: 0.9248 (tp) cc_final: 0.9022 (tt) REVERT: N 243 MET cc_start: 0.7752 (ptt) cc_final: 0.7411 (ptt) REVERT: N 278 ASP cc_start: 0.8719 (p0) cc_final: 0.8476 (p0) REVERT: N 286 PHE cc_start: 0.9091 (t80) cc_final: 0.8759 (t80) REVERT: N 301 GLU cc_start: 0.8646 (mm-30) cc_final: 0.8092 (tp30) REVERT: N 328 HIS cc_start: 0.8328 (m-70) cc_final: 0.8077 (m-70) REVERT: G 95 MET cc_start: 0.7439 (pmm) cc_final: 0.7153 (pmm) REVERT: G 111 MET cc_start: 0.8688 (OUTLIER) cc_final: 0.8179 (tmm) REVERT: G 157 GLU cc_start: 0.6573 (tp30) cc_final: 0.6158 (tp30) REVERT: G 183 ILE cc_start: 0.9464 (OUTLIER) cc_final: 0.9099 (tp) REVERT: G 203 ASP cc_start: 0.8606 (m-30) cc_final: 0.8369 (m-30) REVERT: G 254 VAL cc_start: 0.9476 (t) cc_final: 0.9224 (p) REVERT: G 256 THR cc_start: 0.9247 (p) cc_final: 0.8939 (t) REVERT: G 396 ARG cc_start: 0.8424 (mmm-85) cc_final: 0.7640 (mmm-85) REVERT: G 399 ASP cc_start: 0.8857 (m-30) cc_final: 0.8499 (m-30) REVERT: G 423 GLU cc_start: 0.7684 (mp0) cc_final: 0.7432 (mp0) REVERT: G 426 ASP cc_start: 0.7913 (t0) cc_final: 0.7359 (t0) REVERT: G 429 ILE cc_start: 0.9133 (tt) cc_final: 0.8850 (tp) REVERT: G 519 MET cc_start: 0.8797 (tpp) cc_final: 0.8453 (tpp) REVERT: G 532 GLN cc_start: 0.8833 (tm-30) cc_final: 0.8518 (tm-30) REVERT: G 537 ASP cc_start: 0.8483 (m-30) cc_final: 0.8131 (m-30) REVERT: G 555 ASP cc_start: 0.8605 (t0) cc_final: 0.8146 (t0) REVERT: G 591 GLU cc_start: 0.8210 (tm-30) cc_final: 0.7871 (tm-30) REVERT: G 592 MET cc_start: 0.8664 (OUTLIER) cc_final: 0.8259 (tpp) REVERT: G 594 GLU cc_start: 0.8313 (tt0) cc_final: 0.8107 (tt0) REVERT: G 611 LYS cc_start: 0.9110 (ttmt) cc_final: 0.8868 (ttmm) REVERT: G 641 LEU cc_start: 0.8953 (tp) cc_final: 0.8720 (mt) REVERT: G 664 ARG cc_start: 0.8289 (mmm-85) cc_final: 0.7779 (tpp80) REVERT: G 667 MET cc_start: 0.8619 (mmm) cc_final: 0.8381 (mmm) REVERT: G 709 MET cc_start: 0.8464 (mmm) cc_final: 0.8226 (mmm) REVERT: G 737 GLU cc_start: 0.8085 (pm20) cc_final: 0.7848 (pm20) REVERT: G 752 GLN cc_start: 0.9009 (mm-40) cc_final: 0.8427 (mm-40) REVERT: G 759 ARG cc_start: 0.8782 (mtp85) cc_final: 0.8375 (ttt180) REVERT: G 764 ARG cc_start: 0.9298 (ttp80) cc_final: 0.9080 (ptm-80) REVERT: G 823 ILE cc_start: 0.9229 (OUTLIER) cc_final: 0.8966 (pt) REVERT: G 859 GLU cc_start: 0.8011 (tm-30) cc_final: 0.7635 (tm-30) REVERT: K 109 GLU cc_start: 0.8738 (tp30) cc_final: 0.8366 (tp30) REVERT: K 122 GLU cc_start: 0.8923 (mp0) cc_final: 0.8514 (mp0) REVERT: K 156 MET cc_start: 0.8342 (mmm) cc_final: 0.8011 (mpp) REVERT: K 231 GLU cc_start: 0.8746 (mp0) cc_final: 0.8450 (mp0) REVERT: K 296 CYS cc_start: 0.8834 (m) cc_final: 0.8365 (m) REVERT: K 317 ARG cc_start: 0.9250 (mtp180) cc_final: 0.8924 (ttp80) REVERT: K 318 ILE cc_start: 0.9009 (mt) cc_final: 0.8686 (mm) REVERT: K 339 ASP cc_start: 0.8622 (m-30) cc_final: 0.8322 (m-30) REVERT: K 348 MET cc_start: 0.8546 (OUTLIER) cc_final: 0.8252 (mtm) REVERT: K 371 MET cc_start: 0.8682 (mmt) cc_final: 0.8400 (mmt) REVERT: K 397 GLN cc_start: 0.8718 (mm-40) cc_final: 0.8501 (mm-40) REVERT: K 399 ASP cc_start: 0.8370 (m-30) cc_final: 0.7957 (m-30) REVERT: K 409 MET cc_start: 0.8570 (mmm) cc_final: 0.8342 (mmm) REVERT: K 442 ASP cc_start: 0.8276 (t70) cc_final: 0.7964 (t70) REVERT: K 473 ARG cc_start: 0.8633 (mtm110) cc_final: 0.7577 (mtp85) REVERT: K 525 VAL cc_start: 0.9180 (t) cc_final: 0.8877 (p) REVERT: K 529 ARG cc_start: 0.8619 (tpp80) cc_final: 0.8026 (tpp80) REVERT: K 532 GLN cc_start: 0.8965 (tp-100) cc_final: 0.8576 (tp40) REVERT: K 536 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7599 (mm-30) REVERT: K 590 ASN cc_start: 0.8438 (t0) cc_final: 0.8133 (t0) REVERT: K 619 LEU cc_start: 0.8930 (tp) cc_final: 0.8716 (tt) REVERT: K 628 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8381 (mp) REVERT: K 643 ASP cc_start: 0.8446 (t70) cc_final: 0.7839 (t0) REVERT: K 667 MET cc_start: 0.8756 (mmm) cc_final: 0.8448 (mmm) REVERT: K 686 GLU cc_start: 0.8906 (tp30) cc_final: 0.8380 (tp30) REVERT: K 698 MET cc_start: 0.8915 (mmm) cc_final: 0.8674 (mmm) REVERT: K 750 ARG cc_start: 0.8699 (tmm-80) cc_final: 0.8275 (tmm-80) REVERT: K 755 MET cc_start: 0.8717 (tpp) cc_final: 0.8407 (tpp) REVERT: K 759 ARG cc_start: 0.8869 (mmm-85) cc_final: 0.7778 (ttt-90) REVERT: K 765 ILE cc_start: 0.9553 (tp) cc_final: 0.9292 (tp) REVERT: K 766 MET cc_start: 0.8686 (mmt) cc_final: 0.8474 (mmm) REVERT: K 784 LYS cc_start: 0.8878 (ttmm) cc_final: 0.8524 (ttmm) REVERT: K 803 ASP cc_start: 0.8024 (t0) cc_final: 0.7562 (t0) REVERT: K 812 TYR cc_start: 0.8053 (t80) cc_final: 0.7780 (t80) REVERT: O 26 GLN cc_start: 0.8797 (tt0) cc_final: 0.8511 (tm-30) REVERT: O 138 GLU cc_start: 0.8892 (tm-30) cc_final: 0.8528 (tm-30) REVERT: O 139 ILE cc_start: 0.9534 (mm) cc_final: 0.9150 (mm) REVERT: O 154 TYR cc_start: 0.8101 (t80) cc_final: 0.7894 (t80) REVERT: O 167 ARG cc_start: 0.8634 (mtp-110) cc_final: 0.8288 (mtm110) REVERT: O 171 LYS cc_start: 0.9198 (mmmm) cc_final: 0.8838 (mttt) REVERT: O 182 GLU cc_start: 0.8401 (pt0) cc_final: 0.8042 (pt0) REVERT: O 185 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8053 (mm-30) REVERT: O 243 MET cc_start: 0.8185 (ptt) cc_final: 0.7747 (ptt) REVERT: O 274 ASN cc_start: 0.8287 (t0) cc_final: 0.7825 (t0) REVERT: O 306 LYS cc_start: 0.9121 (mmmm) cc_final: 0.8749 (mmmm) outliers start: 262 outliers final: 181 residues processed: 2447 average time/residue: 0.7064 time to fit residues: 2974.7071 Evaluate side-chains 2454 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 205 poor density : 2249 time to evaluate : 6.691 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 94 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 613 ASP Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 826 LEU Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 121 ASP Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 416 VAL Chi-restraints excluded: chain B residue 581 ASN Chi-restraints excluded: chain B residue 617 LEU Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 661 ILE Chi-restraints excluded: chain B residue 700 THR Chi-restraints excluded: chain B residue 741 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 162 ILE Chi-restraints excluded: chain C residue 237 ILE Chi-restraints excluded: chain C residue 249 LEU Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 182 MET Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 426 ASP Chi-restraints excluded: chain D residue 477 ILE Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 592 MET Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 619 LEU Chi-restraints excluded: chain D residue 708 ASP Chi-restraints excluded: chain D residue 729 THR Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 145 LEU Chi-restraints excluded: chain H residue 254 VAL Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 273 VAL Chi-restraints excluded: chain H residue 278 VAL Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 416 VAL Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 544 LEU Chi-restraints excluded: chain H residue 723 GLN Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 827 ILE Chi-restraints excluded: chain H residue 863 VAL Chi-restraints excluded: chain H residue 883 ILE Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 158 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 259 MET Chi-restraints excluded: chain L residue 272 VAL Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain L residue 328 HIS Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 38 GLU Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 254 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 273 VAL Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 729 THR Chi-restraints excluded: chain E residue 732 LEU Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 174 VAL Chi-restraints excluded: chain I residue 191 ILE Chi-restraints excluded: chain I residue 371 MET Chi-restraints excluded: chain I residue 407 LEU Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 700 THR Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain I residue 762 LEU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 158 VAL Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 249 LEU Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 328 HIS Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 111 MET Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 293 ILE Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 481 GLU Chi-restraints excluded: chain F residue 527 PHE Chi-restraints excluded: chain F residue 617 LEU Chi-restraints excluded: chain F residue 619 LEU Chi-restraints excluded: chain F residue 644 SER Chi-restraints excluded: chain F residue 729 THR Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 766 MET Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 816 LYS Chi-restraints excluded: chain J residue 106 THR Chi-restraints excluded: chain J residue 145 LEU Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 239 LEU Chi-restraints excluded: chain J residue 256 THR Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 510 ASP Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 889 SER Chi-restraints excluded: chain J residue 890 LEU Chi-restraints excluded: chain N residue 151 ILE Chi-restraints excluded: chain N residue 242 VAL Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain N residue 267 SER Chi-restraints excluded: chain N residue 272 VAL Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 187 LEU Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 327 LEU Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 357 LEU Chi-restraints excluded: chain G residue 390 LEU Chi-restraints excluded: chain G residue 407 LEU Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 527 PHE Chi-restraints excluded: chain G residue 592 MET Chi-restraints excluded: chain G residue 627 VAL Chi-restraints excluded: chain G residue 675 LEU Chi-restraints excluded: chain G residue 729 THR Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 823 ILE Chi-restraints excluded: chain G residue 834 ASN Chi-restraints excluded: chain G residue 849 THR Chi-restraints excluded: chain K residue 256 THR Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 335 GLN Chi-restraints excluded: chain K residue 348 MET Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 416 VAL Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 531 ASN Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 628 LEU Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain K residue 820 GLU Chi-restraints excluded: chain K residue 883 ILE Chi-restraints excluded: chain O residue 158 VAL Chi-restraints excluded: chain O residue 272 VAL Chi-restraints excluded: chain O residue 290 THR Chi-restraints excluded: chain O residue 328 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 639 optimal weight: 4.9990 chunk 135 optimal weight: 5.9990 chunk 82 optimal weight: 6.9990 chunk 590 optimal weight: 0.9980 chunk 837 optimal weight: 5.9990 chunk 515 optimal weight: 6.9990 chunk 124 optimal weight: 8.9990 chunk 65 optimal weight: 0.4980 chunk 54 optimal weight: 0.4980 chunk 382 optimal weight: 3.9990 chunk 209 optimal weight: 5.9990 overall best weight: 2.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 743 GLN B 78 GLN ** B 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 22 GLN D 244 HIS ** D 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 706 HIS H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 531 ASN H 723 GLN L 245 GLN E 244 HIS E 252 GLN E 535 ASN E 662 ASN I 78 GLN ** I 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 328 HIS ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 244 HIS ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 581 ASN K 78 GLN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 531 ASN K 532 GLN K 581 ASN O 245 GLN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3163 r_free = 0.3163 target = 0.076804 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2960 r_free = 0.2960 target = 0.066355 restraints weight = 198946.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3011 r_free = 0.3011 target = 0.068949 restraints weight = 91159.525| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3044 r_free = 0.3044 target = 0.070647 restraints weight = 51475.771| |-----------------------------------------------------------------------------| r_work (final): 0.3038 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.4385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 78745 Z= 0.233 Angle : 0.674 18.162 106780 Z= 0.332 Chirality : 0.044 0.316 11975 Planarity : 0.004 0.081 13815 Dihedral : 4.133 21.614 10675 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 7.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 3.01 % Allowed : 24.80 % Favored : 72.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.63 (0.09), residues: 9490 helix: 1.63 (0.08), residues: 4220 sheet: -0.21 (0.16), residues: 1115 loop : -0.64 (0.09), residues: 4155 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP N 132 HIS 0.015 0.001 HIS K 467 PHE 0.027 0.001 PHE C 322 TYR 0.043 0.001 TYR E 812 ARG 0.015 0.001 ARG A 807 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2532 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 253 poor density : 2279 time to evaluate : 6.702 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: A 111 MET cc_start: 0.8654 (tmm) cc_final: 0.8314 (tmm) REVERT: A 158 VAL cc_start: 0.8384 (t) cc_final: 0.8155 (m) REVERT: A 172 LEU cc_start: 0.9585 (mt) cc_final: 0.9283 (mt) REVERT: A 261 GLN cc_start: 0.8849 (tp40) cc_final: 0.8617 (tp40) REVERT: A 262 ASP cc_start: 0.8498 (p0) cc_final: 0.7666 (p0) REVERT: A 276 GLN cc_start: 0.8535 (tp40) cc_final: 0.8203 (tp40) REVERT: A 283 ARG cc_start: 0.8528 (ttm110) cc_final: 0.8234 (mtt-85) REVERT: A 301 GLU cc_start: 0.6865 (mm-30) cc_final: 0.6586 (mm-30) REVERT: A 328 THR cc_start: 0.8815 (OUTLIER) cc_final: 0.8569 (t) REVERT: A 423 GLU cc_start: 0.7521 (mt-10) cc_final: 0.7194 (mp0) REVERT: A 512 GLU cc_start: 0.8591 (mp0) cc_final: 0.8269 (mp0) REVERT: A 519 MET cc_start: 0.8905 (tpp) cc_final: 0.8406 (mmm) REVERT: A 536 GLU cc_start: 0.7887 (mm-30) cc_final: 0.7300 (mm-30) REVERT: A 614 MET cc_start: 0.8875 (mmm) cc_final: 0.8623 (tpt) REVERT: A 671 MET cc_start: 0.8833 (tpp) cc_final: 0.8543 (tpp) REVERT: A 695 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8393 (mm-30) REVERT: A 696 ASP cc_start: 0.8740 (m-30) cc_final: 0.8444 (m-30) REVERT: A 718 ILE cc_start: 0.9011 (OUTLIER) cc_final: 0.8431 (pt) REVERT: A 719 GLU cc_start: 0.8673 (mp0) cc_final: 0.8426 (mm-30) REVERT: A 731 MET cc_start: 0.8600 (tpp) cc_final: 0.8130 (mmm) REVERT: A 759 ARG cc_start: 0.8703 (mtp85) cc_final: 0.8047 (ttt180) REVERT: A 771 TRP cc_start: 0.8852 (m100) cc_final: 0.8301 (m100) REVERT: A 772 VAL cc_start: 0.9139 (OUTLIER) cc_final: 0.8816 (m) REVERT: A 817 TYR cc_start: 0.8551 (m-80) cc_final: 0.8268 (m-80) REVERT: A 848 MET cc_start: 0.8362 (mmp) cc_final: 0.8052 (mmm) REVERT: A 884 MET cc_start: 0.7619 (mmm) cc_final: 0.6884 (tpp) REVERT: A 885 ASP cc_start: 0.7946 (t0) cc_final: 0.7453 (t70) REVERT: A 888 GLN cc_start: 0.9091 (mt0) cc_final: 0.8776 (tt0) REVERT: B 70 ASP cc_start: 0.8917 (t0) cc_final: 0.8253 (t0) REVERT: B 111 MET cc_start: 0.8878 (tpt) cc_final: 0.8676 (tpp) REVERT: B 128 SER cc_start: 0.9135 (t) cc_final: 0.8873 (p) REVERT: B 133 LYS cc_start: 0.9327 (mttm) cc_final: 0.8881 (mttm) REVERT: B 221 GLN cc_start: 0.9293 (tp40) cc_final: 0.9079 (tp-100) REVERT: B 231 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8738 (mp0) REVERT: B 240 GLU cc_start: 0.8770 (tt0) cc_final: 0.8369 (tm-30) REVERT: B 259 ARG cc_start: 0.8283 (tpp80) cc_final: 0.7945 (ttm-80) REVERT: B 318 ILE cc_start: 0.8892 (mt) cc_final: 0.8685 (mm) REVERT: B 335 GLN cc_start: 0.8376 (tt0) cc_final: 0.8010 (tm-30) REVERT: B 348 MET cc_start: 0.8627 (mtm) cc_final: 0.8333 (mtm) REVERT: B 355 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8355 (mm) REVERT: B 371 MET cc_start: 0.8643 (mmt) cc_final: 0.8182 (mmt) REVERT: B 394 MET cc_start: 0.8597 (ttt) cc_final: 0.8226 (ttt) REVERT: B 426 ASP cc_start: 0.8618 (t0) cc_final: 0.8357 (t0) REVERT: B 473 ARG cc_start: 0.8738 (mtm110) cc_final: 0.7810 (mtp85) REVERT: B 524 MET cc_start: 0.9324 (mmt) cc_final: 0.8816 (mmm) REVERT: B 532 GLN cc_start: 0.8982 (tp40) cc_final: 0.8743 (tp40) REVERT: B 575 SER cc_start: 0.9110 (m) cc_final: 0.8699 (p) REVERT: B 600 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7962 (mt-10) REVERT: B 611 LYS cc_start: 0.9331 (ttmt) cc_final: 0.8902 (ttmm) REVERT: B 620 MET cc_start: 0.8972 (ttm) cc_final: 0.8633 (tmm) REVERT: B 643 ASP cc_start: 0.8532 (t70) cc_final: 0.7984 (t0) REVERT: B 652 MET cc_start: 0.9225 (mmp) cc_final: 0.8997 (mmm) REVERT: B 680 LYS cc_start: 0.9248 (mtmt) cc_final: 0.9007 (mtpp) REVERT: B 686 GLU cc_start: 0.8843 (tp30) cc_final: 0.8158 (tp30) REVERT: B 701 ASP cc_start: 0.8787 (p0) cc_final: 0.8300 (p0) REVERT: B 702 GLN cc_start: 0.8811 (mm-40) cc_final: 0.8311 (mm110) REVERT: B 703 VAL cc_start: 0.8921 (t) cc_final: 0.8597 (m) REVERT: B 732 LEU cc_start: 0.9411 (mm) cc_final: 0.9006 (mm) REVERT: B 759 ARG cc_start: 0.8879 (mmm-85) cc_final: 0.7533 (ttt180) REVERT: B 772 VAL cc_start: 0.9391 (m) cc_final: 0.8997 (p) REVERT: B 786 TYR cc_start: 0.8065 (m-80) cc_final: 0.7735 (m-10) REVERT: B 892 MET cc_start: 0.5089 (OUTLIER) cc_final: 0.4867 (ttt) REVERT: C 20 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.9049 (mm) REVERT: C 26 GLN cc_start: 0.8949 (tt0) cc_final: 0.8531 (tm-30) REVERT: C 138 GLU cc_start: 0.8857 (tm-30) cc_final: 0.8521 (tm-30) REVERT: C 139 ILE cc_start: 0.9519 (mm) cc_final: 0.9118 (mm) REVERT: C 171 LYS cc_start: 0.9312 (mmtt) cc_final: 0.8890 (mttp) REVERT: C 185 GLU cc_start: 0.8985 (tp30) cc_final: 0.8307 (tp30) REVERT: C 243 MET cc_start: 0.7981 (ptt) cc_final: 0.6451 (ptt) REVERT: C 245 GLN cc_start: 0.8907 (tt0) cc_final: 0.8558 (tp40) REVERT: C 258 LYS cc_start: 0.9287 (ptpp) cc_final: 0.8622 (mmtm) REVERT: C 301 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8353 (tp30) REVERT: C 306 LYS cc_start: 0.9172 (mmmm) cc_final: 0.8955 (mmmm) REVERT: D 40 MET cc_start: 0.8469 (mmp) cc_final: 0.7919 (mmm) REVERT: D 49 ASP cc_start: 0.7802 (t0) cc_final: 0.7593 (m-30) REVERT: D 66 LYS cc_start: 0.8939 (mmmm) cc_final: 0.8705 (tppp) REVERT: D 167 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7547 (tp30) REVERT: D 252 GLN cc_start: 0.8033 (pp30) cc_final: 0.7604 (pp30) REVERT: D 262 ASP cc_start: 0.8707 (p0) cc_final: 0.7907 (p0) REVERT: D 283 ARG cc_start: 0.8491 (ttm110) cc_final: 0.8252 (mtt-85) REVERT: D 297 LEU cc_start: 0.8584 (tp) cc_final: 0.8355 (tp) REVERT: D 461 GLU cc_start: 0.7407 (pm20) cc_final: 0.7148 (pm20) REVERT: D 477 ILE cc_start: 0.8864 (OUTLIER) cc_final: 0.8634 (mp) REVERT: D 503 MET cc_start: 0.8782 (tmm) cc_final: 0.8276 (tmm) REVERT: D 536 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7363 (mm-30) REVERT: D 555 ASP cc_start: 0.8663 (t0) cc_final: 0.8249 (t0) REVERT: D 671 MET cc_start: 0.8825 (tpp) cc_final: 0.8473 (tpp) REVERT: D 695 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8709 (mm-30) REVERT: D 750 ARG cc_start: 0.9229 (mmt90) cc_final: 0.9026 (mmt90) REVERT: D 752 GLN cc_start: 0.9135 (mm-40) cc_final: 0.8580 (mm-40) REVERT: D 759 ARG cc_start: 0.8765 (mtp85) cc_final: 0.8234 (ttt180) REVERT: D 764 ARG cc_start: 0.8838 (ttp80) cc_final: 0.8527 (ttp80) REVERT: D 768 ASP cc_start: 0.8634 (t0) cc_final: 0.8018 (t0) REVERT: D 850 LYS cc_start: 0.8739 (mmtm) cc_final: 0.8490 (mmtm) REVERT: D 880 LYS cc_start: 0.9271 (ptpp) cc_final: 0.9040 (ptmt) REVERT: H 70 ASP cc_start: 0.8871 (t0) cc_final: 0.8545 (t0) REVERT: H 102 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8831 (mm) REVERT: H 109 GLU cc_start: 0.8763 (tp30) cc_final: 0.8426 (tp30) REVERT: H 132 LYS cc_start: 0.8964 (ttmm) cc_final: 0.8266 (tppt) REVERT: H 133 LYS cc_start: 0.9154 (mttm) cc_final: 0.8945 (mttt) REVERT: H 187 LEU cc_start: 0.9467 (mt) cc_final: 0.9182 (pp) REVERT: H 188 ASP cc_start: 0.8723 (m-30) cc_final: 0.8324 (m-30) REVERT: H 241 ARG cc_start: 0.8568 (ttp-110) cc_final: 0.8270 (ttp-110) REVERT: H 280 ASP cc_start: 0.8402 (m-30) cc_final: 0.7972 (m-30) REVERT: H 309 ILE cc_start: 0.9190 (pt) cc_final: 0.8967 (mt) REVERT: H 317 ARG cc_start: 0.9123 (mtp180) cc_final: 0.8889 (mtp180) REVERT: H 339 ASP cc_start: 0.8520 (m-30) cc_final: 0.8317 (m-30) REVERT: H 371 MET cc_start: 0.8882 (mtt) cc_final: 0.8491 (mmt) REVERT: H 394 MET cc_start: 0.8633 (ttt) cc_final: 0.8311 (ttt) REVERT: H 397 GLN cc_start: 0.8942 (mm110) cc_final: 0.8701 (mm-40) REVERT: H 423 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7692 (tp30) REVERT: H 426 ASP cc_start: 0.8541 (t0) cc_final: 0.8333 (t0) REVERT: H 439 PHE cc_start: 0.8776 (m-80) cc_final: 0.8486 (m-80) REVERT: H 473 ARG cc_start: 0.8651 (mtm110) cc_final: 0.7329 (mtp85) REVERT: H 529 ARG cc_start: 0.8461 (tpp80) cc_final: 0.7554 (tpp80) REVERT: H 532 GLN cc_start: 0.9161 (tp40) cc_final: 0.8436 (tp40) REVERT: H 544 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8636 (mt) REVERT: H 585 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7856 (mm-30) REVERT: H 600 GLU cc_start: 0.8511 (mt-10) cc_final: 0.8138 (mt-10) REVERT: H 611 LYS cc_start: 0.9388 (ttmt) cc_final: 0.9113 (ttmm) REVERT: H 686 GLU cc_start: 0.8954 (tp30) cc_final: 0.8678 (tp30) REVERT: H 705 MET cc_start: 0.7869 (ttm) cc_final: 0.7475 (mtt) REVERT: H 723 GLN cc_start: 0.8586 (OUTLIER) cc_final: 0.8248 (tp40) REVERT: H 759 ARG cc_start: 0.8949 (mmm-85) cc_final: 0.7538 (ttt-90) REVERT: H 766 MET cc_start: 0.8878 (mmt) cc_final: 0.8535 (mmm) REVERT: H 784 LYS cc_start: 0.8861 (tptp) cc_final: 0.8641 (ttmm) REVERT: H 803 ASP cc_start: 0.8043 (t0) cc_final: 0.7755 (t0) REVERT: L 20 LEU cc_start: 0.9342 (mm) cc_final: 0.9089 (mm) REVERT: L 26 GLN cc_start: 0.8727 (tt0) cc_final: 0.8267 (tm-30) REVERT: L 138 GLU cc_start: 0.8897 (tm-30) cc_final: 0.8611 (tm-30) REVERT: L 171 LYS cc_start: 0.9101 (mmmm) cc_final: 0.8725 (mptt) REVERT: L 183 GLN cc_start: 0.9400 (tm-30) cc_final: 0.8987 (tm-30) REVERT: L 186 ARG cc_start: 0.9407 (tpp80) cc_final: 0.9168 (tpp80) REVERT: L 243 MET cc_start: 0.7716 (ptt) cc_final: 0.7074 (ptt) REVERT: L 251 MET cc_start: 0.8262 (tmm) cc_final: 0.7960 (tmm) REVERT: L 258 LYS cc_start: 0.9000 (mttt) cc_final: 0.8626 (mmtm) REVERT: L 328 HIS cc_start: 0.8363 (m-70) cc_final: 0.7770 (t-90) REVERT: E 38 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.7917 (mp0) REVERT: E 40 MET cc_start: 0.8487 (mmp) cc_final: 0.8213 (mmm) REVERT: E 111 MET cc_start: 0.8781 (tmm) cc_final: 0.8452 (tmm) REVERT: E 131 ILE cc_start: 0.9358 (tp) cc_final: 0.9126 (tp) REVERT: E 134 VAL cc_start: 0.9462 (t) cc_final: 0.9247 (p) REVERT: E 147 ASP cc_start: 0.8535 (t0) cc_final: 0.8291 (t70) REVERT: E 167 GLU cc_start: 0.8222 (tp30) cc_final: 0.7923 (tp30) REVERT: E 168 PHE cc_start: 0.9117 (p90) cc_final: 0.8564 (p90) REVERT: E 172 LEU cc_start: 0.9517 (mt) cc_final: 0.9180 (mt) REVERT: E 183 ILE cc_start: 0.9389 (mm) cc_final: 0.9079 (tp) REVERT: E 225 GLU cc_start: 0.8934 (tm-30) cc_final: 0.8692 (tm-30) REVERT: E 283 ARG cc_start: 0.8488 (ttm110) cc_final: 0.8256 (mtt-85) REVERT: E 399 ASP cc_start: 0.8842 (m-30) cc_final: 0.8475 (m-30) REVERT: E 423 GLU cc_start: 0.7438 (mp0) cc_final: 0.7026 (mp0) REVERT: E 536 GLU cc_start: 0.7880 (tp30) cc_final: 0.7529 (tp30) REVERT: E 585 GLU cc_start: 0.8447 (tp30) cc_final: 0.7852 (tp30) REVERT: E 620 MET cc_start: 0.8962 (ttm) cc_final: 0.8723 (ttm) REVERT: E 664 ARG cc_start: 0.8226 (mmm160) cc_final: 0.7720 (tpp80) REVERT: E 667 MET cc_start: 0.8545 (mmm) cc_final: 0.8295 (mmp) REVERT: E 708 ASP cc_start: 0.7788 (m-30) cc_final: 0.7458 (m-30) REVERT: E 709 MET cc_start: 0.8487 (mmm) cc_final: 0.8206 (mmm) REVERT: E 724 GLU cc_start: 0.8795 (tp30) cc_final: 0.8582 (tp30) REVERT: E 732 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8971 (mp) REVERT: E 752 GLN cc_start: 0.9059 (mm-40) cc_final: 0.8268 (tp-100) REVERT: E 759 ARG cc_start: 0.8919 (mtp85) cc_final: 0.8525 (ttt180) REVERT: E 823 ILE cc_start: 0.9111 (mt) cc_final: 0.8844 (pt) REVERT: E 848 MET cc_start: 0.8332 (mmp) cc_final: 0.7942 (mmm) REVERT: E 850 LYS cc_start: 0.8827 (mmtm) cc_final: 0.8236 (mmmt) REVERT: E 855 LYS cc_start: 0.8749 (mmtm) cc_final: 0.8293 (mmtm) REVERT: I 70 ASP cc_start: 0.8633 (t0) cc_final: 0.8082 (t0) REVERT: I 109 GLU cc_start: 0.8744 (tp30) cc_final: 0.8258 (tp30) REVERT: I 122 GLU cc_start: 0.8723 (mp0) cc_final: 0.8486 (mp0) REVERT: I 167 GLU cc_start: 0.7651 (tm-30) cc_final: 0.7175 (tm-30) REVERT: I 231 GLU cc_start: 0.8713 (mp0) cc_final: 0.8167 (mp0) REVERT: I 280 ASP cc_start: 0.8362 (m-30) cc_final: 0.8075 (m-30) REVERT: I 316 GLN cc_start: 0.8863 (mp10) cc_final: 0.8588 (mp10) REVERT: I 335 GLN cc_start: 0.8307 (tt0) cc_final: 0.8025 (tt0) REVERT: I 371 MET cc_start: 0.8933 (OUTLIER) cc_final: 0.8575 (mtp) REVERT: I 394 MET cc_start: 0.8649 (ttt) cc_final: 0.8080 (tpp) REVERT: I 423 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7652 (tp30) REVERT: I 426 ASP cc_start: 0.8619 (t0) cc_final: 0.8396 (t0) REVERT: I 519 MET cc_start: 0.8731 (tpp) cc_final: 0.8128 (mmm) REVERT: I 529 ARG cc_start: 0.8656 (tpp80) cc_final: 0.8367 (tpp80) REVERT: I 611 LYS cc_start: 0.9346 (ttmt) cc_final: 0.8886 (ttmm) REVERT: I 616 HIS cc_start: 0.9314 (OUTLIER) cc_final: 0.8617 (t-90) REVERT: I 643 ASP cc_start: 0.8378 (t70) cc_final: 0.7793 (t0) REVERT: I 655 SER cc_start: 0.9193 (t) cc_final: 0.8880 (p) REVERT: I 684 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8317 (mm-30) REVERT: I 686 GLU cc_start: 0.8989 (tp30) cc_final: 0.8475 (tp30) REVERT: I 701 ASP cc_start: 0.8758 (p0) cc_final: 0.8282 (p0) REVERT: I 755 MET cc_start: 0.8759 (tpp) cc_final: 0.8558 (mmm) REVERT: I 759 ARG cc_start: 0.8937 (mmm-85) cc_final: 0.7522 (ttt180) REVERT: I 784 LYS cc_start: 0.8817 (tptp) cc_final: 0.8371 (ttmm) REVERT: I 786 TYR cc_start: 0.8081 (m-80) cc_final: 0.7245 (m-10) REVERT: I 848 MET cc_start: 0.8351 (mmm) cc_final: 0.7835 (mmm) REVERT: M 154 TYR cc_start: 0.8225 (t80) cc_final: 0.7157 (t80) REVERT: M 180 VAL cc_start: 0.9347 (p) cc_final: 0.9132 (m) REVERT: M 183 GLN cc_start: 0.9453 (tm-30) cc_final: 0.9200 (tm-30) REVERT: M 243 MET cc_start: 0.8140 (ptt) cc_final: 0.7627 (ptt) REVERT: M 249 LEU cc_start: 0.7959 (OUTLIER) cc_final: 0.7661 (mm) REVERT: M 258 LYS cc_start: 0.9290 (ptpp) cc_final: 0.8630 (mmtm) REVERT: M 297 GLU cc_start: 0.8312 (mp0) cc_final: 0.8110 (mp0) REVERT: M 301 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8134 (tp30) REVERT: F 40 MET cc_start: 0.8506 (mmp) cc_final: 0.7866 (mmm) REVERT: F 110 GLU cc_start: 0.8531 (pp20) cc_final: 0.8275 (pp20) REVERT: F 183 ILE cc_start: 0.9485 (OUTLIER) cc_final: 0.9205 (tp) REVERT: F 188 ASP cc_start: 0.8537 (p0) cc_final: 0.8242 (t0) REVERT: F 209 CYS cc_start: 0.8688 (t) cc_final: 0.8391 (t) REVERT: F 214 TYR cc_start: 0.8721 (t80) cc_final: 0.8280 (t80) REVERT: F 327 LEU cc_start: 0.8410 (OUTLIER) cc_final: 0.8156 (mm) REVERT: F 399 ASP cc_start: 0.8874 (m-30) cc_final: 0.8462 (m-30) REVERT: F 406 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8569 (mm) REVERT: F 423 GLU cc_start: 0.7397 (mp0) cc_final: 0.6819 (pm20) REVERT: F 503 MET cc_start: 0.8703 (tmm) cc_final: 0.8210 (tmm) REVERT: F 532 GLN cc_start: 0.8736 (tm-30) cc_final: 0.8357 (tm-30) REVERT: F 575 SER cc_start: 0.9021 (m) cc_final: 0.8782 (t) REVERT: F 611 LYS cc_start: 0.9188 (ttmt) cc_final: 0.8829 (ttmm) REVERT: F 641 LEU cc_start: 0.9084 (tp) cc_final: 0.8803 (mp) REVERT: F 664 ARG cc_start: 0.8384 (mmm160) cc_final: 0.7764 (tpp80) REVERT: F 671 MET cc_start: 0.9115 (tpp) cc_final: 0.8878 (tpp) REVERT: F 684 GLU cc_start: 0.9154 (tp30) cc_final: 0.8281 (tp30) REVERT: F 695 GLU cc_start: 0.8892 (mm-30) cc_final: 0.8360 (mm-30) REVERT: F 696 ASP cc_start: 0.8789 (m-30) cc_final: 0.8507 (m-30) REVERT: F 708 ASP cc_start: 0.7403 (m-30) cc_final: 0.7170 (m-30) REVERT: F 750 ARG cc_start: 0.9162 (mtt180) cc_final: 0.8892 (mtt90) REVERT: F 752 GLN cc_start: 0.9115 (mm-40) cc_final: 0.8386 (tp-100) REVERT: F 759 ARG cc_start: 0.8783 (mtp85) cc_final: 0.8157 (tmt170) REVERT: F 768 ASP cc_start: 0.8896 (t0) cc_final: 0.8276 (t0) REVERT: F 850 LYS cc_start: 0.8767 (mmtm) cc_final: 0.8390 (mmtm) REVERT: J 47 GLN cc_start: 0.8630 (tp40) cc_final: 0.8124 (tp-100) REVERT: J 70 ASP cc_start: 0.8506 (t0) cc_final: 0.8214 (t0) REVERT: J 109 GLU cc_start: 0.8776 (tp30) cc_final: 0.8162 (tp30) REVERT: J 113 GLN cc_start: 0.8844 (mp10) cc_final: 0.8292 (mp10) REVERT: J 187 LEU cc_start: 0.9512 (mm) cc_final: 0.9203 (pp) REVERT: J 309 ILE cc_start: 0.9214 (pt) cc_final: 0.8819 (mt) REVERT: J 335 GLN cc_start: 0.8389 (tt0) cc_final: 0.8165 (tm-30) REVERT: J 372 VAL cc_start: 0.8816 (t) cc_final: 0.8601 (p) REVERT: J 399 ASP cc_start: 0.8404 (m-30) cc_final: 0.8029 (m-30) REVERT: J 423 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7644 (tp30) REVERT: J 426 ASP cc_start: 0.8663 (t0) cc_final: 0.8126 (t0) REVERT: J 529 ARG cc_start: 0.8669 (tpp80) cc_final: 0.7952 (mmm-85) REVERT: J 537 ASP cc_start: 0.8482 (OUTLIER) cc_final: 0.8233 (m-30) REVERT: J 585 GLU cc_start: 0.8336 (tp30) cc_final: 0.7353 (tp30) REVERT: J 590 ASN cc_start: 0.8669 (t0) cc_final: 0.7834 (m-40) REVERT: J 603 TYR cc_start: 0.8927 (t80) cc_final: 0.8654 (t80) REVERT: J 652 MET cc_start: 0.9470 (mmm) cc_final: 0.9238 (mmm) REVERT: J 655 SER cc_start: 0.9260 (t) cc_final: 0.8972 (p) REVERT: J 667 MET cc_start: 0.9028 (mmm) cc_final: 0.8781 (mmm) REVERT: J 701 ASP cc_start: 0.8564 (p0) cc_final: 0.8095 (p0) REVERT: J 728 TYR cc_start: 0.8987 (t80) cc_final: 0.8779 (t80) REVERT: J 759 ARG cc_start: 0.9044 (mmm-85) cc_final: 0.7727 (ttt-90) REVERT: J 766 MET cc_start: 0.8996 (mmt) cc_final: 0.8603 (mmm) REVERT: J 784 LYS cc_start: 0.8905 (ttmm) cc_final: 0.8628 (ttmm) REVERT: J 803 ASP cc_start: 0.7642 (t0) cc_final: 0.7135 (t0) REVERT: N 20 LEU cc_start: 0.9426 (mm) cc_final: 0.9121 (mm) REVERT: N 26 GLN cc_start: 0.8795 (tt0) cc_final: 0.8402 (tm-30) REVERT: N 29 LEU cc_start: 0.9278 (tp) cc_final: 0.9061 (tt) REVERT: N 138 GLU cc_start: 0.8934 (tm-30) cc_final: 0.8486 (tm-30) REVERT: N 243 MET cc_start: 0.7766 (ptt) cc_final: 0.7460 (ptt) REVERT: N 278 ASP cc_start: 0.8709 (p0) cc_final: 0.8492 (p0) REVERT: N 286 PHE cc_start: 0.9081 (t80) cc_final: 0.8738 (t80) REVERT: N 301 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8152 (tp30) REVERT: N 328 HIS cc_start: 0.8405 (m-70) cc_final: 0.8162 (m-70) REVERT: G 95 MET cc_start: 0.7402 (pmm) cc_final: 0.7155 (pmm) REVERT: G 111 MET cc_start: 0.8679 (OUTLIER) cc_final: 0.8143 (tmm) REVERT: G 157 GLU cc_start: 0.6652 (tp30) cc_final: 0.6214 (tp30) REVERT: G 183 ILE cc_start: 0.9502 (OUTLIER) cc_final: 0.9111 (tp) REVERT: G 203 ASP cc_start: 0.8618 (m-30) cc_final: 0.8385 (m-30) REVERT: G 254 VAL cc_start: 0.9482 (t) cc_final: 0.9239 (p) REVERT: G 396 ARG cc_start: 0.8423 (mmm-85) cc_final: 0.7672 (mmm-85) REVERT: G 399 ASP cc_start: 0.8900 (m-30) cc_final: 0.8547 (m-30) REVERT: G 423 GLU cc_start: 0.7698 (mp0) cc_final: 0.7437 (mp0) REVERT: G 426 ASP cc_start: 0.7981 (t0) cc_final: 0.7327 (t0) REVERT: G 429 ILE cc_start: 0.9145 (tt) cc_final: 0.8859 (tp) REVERT: G 519 MET cc_start: 0.8836 (tpp) cc_final: 0.8468 (tpp) REVERT: G 532 GLN cc_start: 0.8874 (tm-30) cc_final: 0.8551 (tm-30) REVERT: G 537 ASP cc_start: 0.8471 (m-30) cc_final: 0.8111 (m-30) REVERT: G 555 ASP cc_start: 0.8614 (t0) cc_final: 0.8161 (t0) REVERT: G 591 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7862 (tm-30) REVERT: G 592 MET cc_start: 0.8707 (OUTLIER) cc_final: 0.8280 (tpp) REVERT: G 606 GLU cc_start: 0.8740 (tp30) cc_final: 0.8418 (tp30) REVERT: G 611 LYS cc_start: 0.9127 (ttmt) cc_final: 0.8897 (ttmm) REVERT: G 641 LEU cc_start: 0.9003 (tp) cc_final: 0.8791 (mt) REVERT: G 664 ARG cc_start: 0.8317 (mmm-85) cc_final: 0.7876 (tpp80) REVERT: G 667 MET cc_start: 0.8638 (mmm) cc_final: 0.8389 (mmm) REVERT: G 709 MET cc_start: 0.8513 (mmm) cc_final: 0.8259 (mmm) REVERT: G 737 GLU cc_start: 0.8116 (pm20) cc_final: 0.7889 (pm20) REVERT: G 752 GLN cc_start: 0.9026 (mm-40) cc_final: 0.8457 (mm-40) REVERT: G 759 ARG cc_start: 0.8801 (mtp85) cc_final: 0.8374 (ttt180) REVERT: G 764 ARG cc_start: 0.9323 (ttp80) cc_final: 0.9073 (ptm-80) REVERT: G 823 ILE cc_start: 0.9235 (OUTLIER) cc_final: 0.8984 (pt) REVERT: G 859 GLU cc_start: 0.8026 (tm-30) cc_final: 0.7663 (tm-30) REVERT: K 109 GLU cc_start: 0.8759 (tp30) cc_final: 0.8369 (tp30) REVERT: K 122 GLU cc_start: 0.8936 (mp0) cc_final: 0.8509 (mp0) REVERT: K 231 GLU cc_start: 0.8776 (mp0) cc_final: 0.8466 (mp0) REVERT: K 296 CYS cc_start: 0.8884 (m) cc_final: 0.8399 (m) REVERT: K 318 ILE cc_start: 0.9039 (mt) cc_final: 0.8743 (mm) REVERT: K 339 ASP cc_start: 0.8654 (m-30) cc_final: 0.8356 (m-30) REVERT: K 348 MET cc_start: 0.8595 (OUTLIER) cc_final: 0.8361 (mtm) REVERT: K 371 MET cc_start: 0.8694 (mmt) cc_final: 0.8405 (mmt) REVERT: K 394 MET cc_start: 0.8602 (ttt) cc_final: 0.8179 (tpp) REVERT: K 399 ASP cc_start: 0.8384 (m-30) cc_final: 0.7973 (m-30) REVERT: K 409 MET cc_start: 0.8615 (mmm) cc_final: 0.8364 (mmm) REVERT: K 442 ASP cc_start: 0.8299 (t70) cc_final: 0.7999 (t70) REVERT: K 473 ARG cc_start: 0.8637 (mtm110) cc_final: 0.7579 (mtp85) REVERT: K 525 VAL cc_start: 0.9202 (t) cc_final: 0.8900 (p) REVERT: K 529 ARG cc_start: 0.8628 (tpp80) cc_final: 0.8065 (tpp80) REVERT: K 532 GLN cc_start: 0.8924 (tp40) cc_final: 0.8517 (tp-100) REVERT: K 536 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7467 (mm-30) REVERT: K 590 ASN cc_start: 0.8521 (t0) cc_final: 0.8210 (t0) REVERT: K 619 LEU cc_start: 0.8977 (tp) cc_final: 0.8758 (tt) REVERT: K 628 LEU cc_start: 0.8630 (OUTLIER) cc_final: 0.8405 (mp) REVERT: K 643 ASP cc_start: 0.8479 (t70) cc_final: 0.7871 (t0) REVERT: K 665 ASP cc_start: 0.8190 (m-30) cc_final: 0.7911 (m-30) REVERT: K 667 MET cc_start: 0.8818 (mmm) cc_final: 0.8593 (mmm) REVERT: K 686 GLU cc_start: 0.8938 (tp30) cc_final: 0.8412 (tp30) REVERT: K 755 MET cc_start: 0.8716 (tpp) cc_final: 0.8397 (tpp) REVERT: K 759 ARG cc_start: 0.8887 (mmm-85) cc_final: 0.7794 (ttt-90) REVERT: K 765 ILE cc_start: 0.9539 (tp) cc_final: 0.9304 (tp) REVERT: K 784 LYS cc_start: 0.8880 (ttmm) cc_final: 0.8499 (ttmm) REVERT: K 803 ASP cc_start: 0.8017 (t0) cc_final: 0.7506 (t0) REVERT: K 812 TYR cc_start: 0.8115 (t80) cc_final: 0.7830 (t80) REVERT: O 26 GLN cc_start: 0.8803 (tt0) cc_final: 0.8491 (tm-30) REVERT: O 138 GLU cc_start: 0.8900 (tm-30) cc_final: 0.8538 (tm-30) REVERT: O 139 ILE cc_start: 0.9538 (mm) cc_final: 0.9151 (mm) REVERT: O 167 ARG cc_start: 0.8637 (mtp-110) cc_final: 0.8292 (mtm110) REVERT: O 171 LYS cc_start: 0.9212 (mmmm) cc_final: 0.8850 (mttt) REVERT: O 182 GLU cc_start: 0.8400 (pt0) cc_final: 0.8052 (pt0) REVERT: O 185 GLU cc_start: 0.8874 (mm-30) cc_final: 0.8064 (mm-30) REVERT: O 243 MET cc_start: 0.8202 (ptt) cc_final: 0.7726 (ptt) REVERT: O 274 ASN cc_start: 0.8393 (t0) cc_final: 0.7951 (t0) REVERT: O 301 GLU cc_start: 0.8700 (mm-30) cc_final: 0.8265 (tp30) REVERT: O 306 LYS cc_start: 0.9138 (mmmm) cc_final: 0.8755 (mmmm) outliers start: 253 outliers final: 197 residues processed: 2419 average time/residue: 0.7120 time to fit residues: 2973.6274 Evaluate side-chains 2461 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 223 poor density : 2238 time to evaluate : 6.617 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 94 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 380 LEU Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 613 ASP Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 743 GLN Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 772 VAL Chi-restraints excluded: chain A residue 826 LEU Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 416 VAL Chi-restraints excluded: chain B residue 567 VAL Chi-restraints excluded: chain B residue 581 ASN Chi-restraints excluded: chain B residue 617 LEU Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 661 ILE Chi-restraints excluded: chain B residue 700 THR Chi-restraints excluded: chain B residue 741 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 27 ILE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 259 MET Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 68 LEU Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 182 MET Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 477 ILE Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 592 MET Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 619 LEU Chi-restraints excluded: chain D residue 708 ASP Chi-restraints excluded: chain D residue 718 ILE Chi-restraints excluded: chain D residue 729 THR Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 145 LEU Chi-restraints excluded: chain H residue 254 VAL Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 267 LEU Chi-restraints excluded: chain H residue 273 VAL Chi-restraints excluded: chain H residue 278 VAL Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 416 VAL Chi-restraints excluded: chain H residue 467 HIS Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 544 LEU Chi-restraints excluded: chain H residue 567 VAL Chi-restraints excluded: chain H residue 619 LEU Chi-restraints excluded: chain H residue 723 GLN Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 827 ILE Chi-restraints excluded: chain H residue 863 VAL Chi-restraints excluded: chain H residue 883 ILE Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 158 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 244 SER Chi-restraints excluded: chain L residue 259 MET Chi-restraints excluded: chain L residue 272 VAL Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 38 GLU Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 254 VAL Chi-restraints excluded: chain E residue 271 LEU Chi-restraints excluded: chain E residue 273 VAL Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 327 LEU Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 406 LEU Chi-restraints excluded: chain E residue 409 MET Chi-restraints excluded: chain E residue 662 ASN Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 729 THR Chi-restraints excluded: chain E residue 732 LEU Chi-restraints excluded: chain E residue 849 THR Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 100 ARG Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 174 VAL Chi-restraints excluded: chain I residue 191 ILE Chi-restraints excluded: chain I residue 371 MET Chi-restraints excluded: chain I residue 376 VAL Chi-restraints excluded: chain I residue 407 LEU Chi-restraints excluded: chain I residue 416 VAL Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 700 THR Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain I residue 762 LEU Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 158 VAL Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 249 LEU Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain M residue 328 HIS Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 111 MET Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 293 ILE Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 481 GLU Chi-restraints excluded: chain F residue 504 LEU Chi-restraints excluded: chain F residue 527 PHE Chi-restraints excluded: chain F residue 592 MET Chi-restraints excluded: chain F residue 619 LEU Chi-restraints excluded: chain F residue 644 SER Chi-restraints excluded: chain F residue 729 THR Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 766 MET Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 816 LYS Chi-restraints excluded: chain F residue 849 THR Chi-restraints excluded: chain J residue 145 LEU Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 239 LEU Chi-restraints excluded: chain J residue 278 VAL Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 407 LEU Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 750 ARG Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 889 SER Chi-restraints excluded: chain J residue 890 LEU Chi-restraints excluded: chain N residue 151 ILE Chi-restraints excluded: chain N residue 242 VAL Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain N residue 267 SER Chi-restraints excluded: chain N residue 272 VAL Chi-restraints excluded: chain N residue 275 SER Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 187 LEU Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 327 LEU Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 357 LEU Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 527 PHE Chi-restraints excluded: chain G residue 592 MET Chi-restraints excluded: chain G residue 627 VAL Chi-restraints excluded: chain G residue 675 LEU Chi-restraints excluded: chain G residue 729 THR Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 823 ILE Chi-restraints excluded: chain G residue 834 ASN Chi-restraints excluded: chain G residue 849 THR Chi-restraints excluded: chain K residue 40 MET Chi-restraints excluded: chain K residue 256 THR Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 348 MET Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 416 VAL Chi-restraints excluded: chain K residue 454 THR Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 531 ASN Chi-restraints excluded: chain K residue 538 LEU Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 628 LEU Chi-restraints excluded: chain K residue 741 VAL Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain K residue 820 GLU Chi-restraints excluded: chain K residue 883 ILE Chi-restraints excluded: chain O residue 158 VAL Chi-restraints excluded: chain O residue 272 VAL Chi-restraints excluded: chain O residue 290 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 795 optimal weight: 8.9990 chunk 928 optimal weight: 6.9990 chunk 613 optimal weight: 0.0060 chunk 380 optimal weight: 10.0000 chunk 897 optimal weight: 0.0050 chunk 597 optimal weight: 3.9990 chunk 706 optimal weight: 0.4980 chunk 146 optimal weight: 0.9990 chunk 524 optimal weight: 3.9990 chunk 709 optimal weight: 0.0870 chunk 485 optimal weight: 6.9990 overall best weight: 0.3190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS A 581 ASN ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 743 GLN ** B 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 621 GLN C 22 GLN D 244 HIS D 252 GLN ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 244 HIS H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 531 ASN H 723 GLN H 796 GLN L 170 GLN E 244 HIS E 252 GLN E 535 ASN ** I 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 244 HIS ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 244 HIS ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 581 ASN K 397 GLN ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 531 ASN O 161 GLN O 245 GLN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.078738 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3000 r_free = 0.3000 target = 0.068240 restraints weight = 196973.819| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3051 r_free = 0.3051 target = 0.070878 restraints weight = 90264.814| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3084 r_free = 0.3084 target = 0.072588 restraints weight = 50920.209| |-----------------------------------------------------------------------------| r_work (final): 0.3078 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 moved from start: 0.4447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 78745 Z= 0.196 Angle : 0.695 19.967 106780 Z= 0.339 Chirality : 0.044 0.321 11975 Planarity : 0.004 0.058 13815 Dihedral : 4.089 23.703 10675 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 2.55 % Allowed : 25.49 % Favored : 71.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.63 (0.09), residues: 9490 helix: 1.60 (0.08), residues: 4240 sheet: -0.22 (0.16), residues: 1115 loop : -0.61 (0.09), residues: 4135 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP I 238 HIS 0.024 0.001 HIS G 244 PHE 0.028 0.001 PHE L 322 TYR 0.040 0.001 TYR I 728 ARG 0.017 0.001 ARG B 247 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18980 Ramachandran restraints generated. 9490 Oldfield, 0 Emsley, 9490 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2550 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 214 poor density : 2336 time to evaluate : 6.850 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: A 111 MET cc_start: 0.8645 (tmm) cc_final: 0.8285 (tmm) REVERT: A 157 GLU cc_start: 0.5766 (tp30) cc_final: 0.5548 (tp30) REVERT: A 158 VAL cc_start: 0.8318 (t) cc_final: 0.8043 (m) REVERT: A 172 LEU cc_start: 0.9575 (mt) cc_final: 0.9259 (mt) REVERT: A 192 ILE cc_start: 0.8548 (mp) cc_final: 0.8046 (pt) REVERT: A 261 GLN cc_start: 0.8808 (tp40) cc_final: 0.8575 (tp40) REVERT: A 262 ASP cc_start: 0.8507 (p0) cc_final: 0.7690 (p0) REVERT: A 276 GLN cc_start: 0.8486 (tp40) cc_final: 0.8129 (tp40) REVERT: A 283 ARG cc_start: 0.8523 (ttm110) cc_final: 0.8137 (mtt-85) REVERT: A 297 LEU cc_start: 0.7925 (tp) cc_final: 0.7638 (tt) REVERT: A 328 THR cc_start: 0.8745 (OUTLIER) cc_final: 0.8506 (t) REVERT: A 423 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7151 (mp0) REVERT: A 512 GLU cc_start: 0.8555 (mp0) cc_final: 0.8261 (mp0) REVERT: A 519 MET cc_start: 0.8832 (tpp) cc_final: 0.8376 (mmm) REVERT: A 536 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7187 (mm-30) REVERT: A 614 MET cc_start: 0.8854 (mmm) cc_final: 0.8599 (tpt) REVERT: A 671 MET cc_start: 0.8793 (tpp) cc_final: 0.8501 (tpp) REVERT: A 695 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8345 (mm-30) REVERT: A 696 ASP cc_start: 0.8718 (m-30) cc_final: 0.8384 (m-30) REVERT: A 718 ILE cc_start: 0.8971 (OUTLIER) cc_final: 0.8407 (pt) REVERT: A 719 GLU cc_start: 0.8634 (mp0) cc_final: 0.8412 (mm-30) REVERT: A 724 GLU cc_start: 0.8614 (tp30) cc_final: 0.8330 (tp30) REVERT: A 731 MET cc_start: 0.8615 (tpp) cc_final: 0.8258 (mmm) REVERT: A 759 ARG cc_start: 0.8688 (mtp85) cc_final: 0.8006 (tmt170) REVERT: A 771 TRP cc_start: 0.8826 (m100) cc_final: 0.8358 (m100) REVERT: A 817 TYR cc_start: 0.8506 (m-80) cc_final: 0.8277 (m-80) REVERT: A 848 MET cc_start: 0.8256 (mmp) cc_final: 0.7853 (mmm) REVERT: A 850 LYS cc_start: 0.8633 (mmtm) cc_final: 0.8421 (mmmt) REVERT: A 884 MET cc_start: 0.7575 (mmm) cc_final: 0.6894 (tpp) REVERT: A 885 ASP cc_start: 0.7871 (t0) cc_final: 0.7365 (t70) REVERT: A 888 GLN cc_start: 0.9072 (mt0) cc_final: 0.8774 (tt0) REVERT: B 70 ASP cc_start: 0.8877 (t0) cc_final: 0.8253 (t0) REVERT: B 111 MET cc_start: 0.8858 (tpt) cc_final: 0.8640 (tpp) REVERT: B 128 SER cc_start: 0.9099 (t) cc_final: 0.8846 (p) REVERT: B 133 LYS cc_start: 0.9314 (mttm) cc_final: 0.8878 (mttm) REVERT: B 231 GLU cc_start: 0.8941 (mm-30) cc_final: 0.8717 (mp0) REVERT: B 240 GLU cc_start: 0.8758 (tt0) cc_final: 0.8358 (tm-30) REVERT: B 259 ARG cc_start: 0.8271 (tpp80) cc_final: 0.7833 (ttm-80) REVERT: B 317 ARG cc_start: 0.9088 (mtp180) cc_final: 0.8664 (mtp-110) REVERT: B 318 ILE cc_start: 0.8856 (mt) cc_final: 0.8653 (mm) REVERT: B 348 MET cc_start: 0.8573 (mtm) cc_final: 0.8262 (mtm) REVERT: B 355 LEU cc_start: 0.8666 (OUTLIER) cc_final: 0.8300 (mm) REVERT: B 371 MET cc_start: 0.8592 (mmt) cc_final: 0.8206 (mmt) REVERT: B 394 MET cc_start: 0.8436 (ttt) cc_final: 0.8063 (ttt) REVERT: B 426 ASP cc_start: 0.8569 (t0) cc_final: 0.8321 (t0) REVERT: B 473 ARG cc_start: 0.8634 (mtm110) cc_final: 0.7816 (mtp85) REVERT: B 524 MET cc_start: 0.9307 (mmt) cc_final: 0.8800 (mmm) REVERT: B 529 ARG cc_start: 0.8561 (tpp80) cc_final: 0.8294 (tpp80) REVERT: B 532 GLN cc_start: 0.8961 (tp40) cc_final: 0.8722 (tp40) REVERT: B 575 SER cc_start: 0.9085 (m) cc_final: 0.8685 (p) REVERT: B 594 GLU cc_start: 0.7523 (tp30) cc_final: 0.7281 (tp30) REVERT: B 600 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7972 (mt-10) REVERT: B 611 LYS cc_start: 0.9308 (ttmt) cc_final: 0.9003 (ttmt) REVERT: B 643 ASP cc_start: 0.8521 (t70) cc_final: 0.7967 (t0) REVERT: B 652 MET cc_start: 0.9223 (mmp) cc_final: 0.8991 (mmm) REVERT: B 667 MET cc_start: 0.8760 (mmm) cc_final: 0.8262 (mmm) REVERT: B 680 LYS cc_start: 0.9222 (mtmt) cc_final: 0.8975 (mtpp) REVERT: B 686 GLU cc_start: 0.8826 (tp30) cc_final: 0.8059 (tp30) REVERT: B 701 ASP cc_start: 0.8751 (p0) cc_final: 0.8400 (p0) REVERT: B 702 GLN cc_start: 0.8799 (mm-40) cc_final: 0.8306 (mm-40) REVERT: B 703 VAL cc_start: 0.8882 (t) cc_final: 0.8581 (m) REVERT: B 723 GLN cc_start: 0.8696 (tp-100) cc_final: 0.8224 (tp40) REVERT: B 731 MET cc_start: 0.8602 (tpp) cc_final: 0.8389 (mmm) REVERT: B 732 LEU cc_start: 0.9366 (mm) cc_final: 0.9112 (mm) REVERT: B 755 MET cc_start: 0.8968 (tpp) cc_final: 0.8598 (mmm) REVERT: B 759 ARG cc_start: 0.8855 (mmm-85) cc_final: 0.7702 (ttt-90) REVERT: B 772 VAL cc_start: 0.9375 (m) cc_final: 0.9021 (p) REVERT: B 786 TYR cc_start: 0.8026 (m-80) cc_final: 0.7690 (m-10) REVERT: B 892 MET cc_start: 0.5201 (OUTLIER) cc_final: 0.4768 (ttt) REVERT: C 20 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8969 (mm) REVERT: C 26 GLN cc_start: 0.8938 (tt0) cc_final: 0.8528 (tm-30) REVERT: C 138 GLU cc_start: 0.8852 (tm-30) cc_final: 0.8506 (tm-30) REVERT: C 139 ILE cc_start: 0.9513 (mm) cc_final: 0.9144 (mm) REVERT: C 171 LYS cc_start: 0.9300 (mmtt) cc_final: 0.8872 (mttp) REVERT: C 185 GLU cc_start: 0.8967 (tp30) cc_final: 0.8379 (tp30) REVERT: C 243 MET cc_start: 0.7847 (ptt) cc_final: 0.6329 (ptt) REVERT: C 245 GLN cc_start: 0.8870 (tt0) cc_final: 0.8529 (tp40) REVERT: C 258 LYS cc_start: 0.9292 (ptpp) cc_final: 0.8646 (mmtm) REVERT: C 301 GLU cc_start: 0.8664 (mm-30) cc_final: 0.8324 (tp30) REVERT: C 304 LYS cc_start: 0.9253 (ttmt) cc_final: 0.8897 (mtpt) REVERT: D 40 MET cc_start: 0.8440 (mmp) cc_final: 0.7915 (mmm) REVERT: D 66 LYS cc_start: 0.8861 (mmmm) cc_final: 0.8636 (tppp) REVERT: D 203 ASP cc_start: 0.8515 (m-30) cc_final: 0.8249 (m-30) REVERT: D 252 GLN cc_start: 0.8054 (OUTLIER) cc_final: 0.7605 (pp30) REVERT: D 262 ASP cc_start: 0.8681 (p0) cc_final: 0.7875 (p0) REVERT: D 283 ARG cc_start: 0.8466 (ttm110) cc_final: 0.8245 (mtt-85) REVERT: D 297 LEU cc_start: 0.8440 (tp) cc_final: 0.8207 (tp) REVERT: D 397 GLN cc_start: 0.8992 (mm110) cc_final: 0.8705 (mm-40) REVERT: D 503 MET cc_start: 0.8738 (tmm) cc_final: 0.8248 (tmm) REVERT: D 555 ASP cc_start: 0.8657 (t0) cc_final: 0.8218 (t0) REVERT: D 671 MET cc_start: 0.8784 (tpp) cc_final: 0.8420 (tpp) REVERT: D 695 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8713 (mm-30) REVERT: D 752 GLN cc_start: 0.9111 (mm-40) cc_final: 0.8550 (mm-40) REVERT: D 758 PHE cc_start: 0.8944 (t80) cc_final: 0.8738 (t80) REVERT: D 759 ARG cc_start: 0.8708 (mtp85) cc_final: 0.8202 (ttt180) REVERT: D 764 ARG cc_start: 0.8826 (ttp80) cc_final: 0.8503 (ttp80) REVERT: D 768 ASP cc_start: 0.8659 (t0) cc_final: 0.8055 (t0) REVERT: D 850 LYS cc_start: 0.8689 (mmtm) cc_final: 0.8452 (mmtm) REVERT: D 880 LYS cc_start: 0.9265 (ptpp) cc_final: 0.9033 (ptmt) REVERT: H 70 ASP cc_start: 0.8853 (t0) cc_final: 0.8381 (t0) REVERT: H 102 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8841 (mm) REVERT: H 132 LYS cc_start: 0.8918 (ttmm) cc_final: 0.8468 (tppt) REVERT: H 133 LYS cc_start: 0.9151 (mttm) cc_final: 0.8936 (mttt) REVERT: H 187 LEU cc_start: 0.9466 (mt) cc_final: 0.9144 (pp) REVERT: H 188 ASP cc_start: 0.8683 (m-30) cc_final: 0.8324 (m-30) REVERT: H 221 GLN cc_start: 0.9271 (tp40) cc_final: 0.8874 (tp40) REVERT: H 241 ARG cc_start: 0.8497 (ttp-110) cc_final: 0.8222 (ttm110) REVERT: H 309 ILE cc_start: 0.9175 (pt) cc_final: 0.8961 (mt) REVERT: H 317 ARG cc_start: 0.9090 (mtp180) cc_final: 0.8889 (mtp180) REVERT: H 371 MET cc_start: 0.8867 (mtt) cc_final: 0.8474 (mmt) REVERT: H 394 MET cc_start: 0.8556 (ttt) cc_final: 0.8230 (ttt) REVERT: H 397 GLN cc_start: 0.8905 (mm110) cc_final: 0.8661 (mm-40) REVERT: H 423 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7683 (tp30) REVERT: H 426 ASP cc_start: 0.8512 (t0) cc_final: 0.8274 (t0) REVERT: H 439 PHE cc_start: 0.8659 (m-80) cc_final: 0.8323 (m-80) REVERT: H 473 ARG cc_start: 0.8603 (mtm110) cc_final: 0.7288 (mtp85) REVERT: H 505 VAL cc_start: 0.9242 (t) cc_final: 0.9028 (p) REVERT: H 522 PHE cc_start: 0.8931 (t80) cc_final: 0.8576 (t80) REVERT: H 529 ARG cc_start: 0.8463 (tpp80) cc_final: 0.7578 (tpp80) REVERT: H 532 GLN cc_start: 0.9177 (tp40) cc_final: 0.8240 (tp-100) REVERT: H 544 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8622 (mt) REVERT: H 600 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8095 (mt-10) REVERT: H 641 LEU cc_start: 0.9206 (tp) cc_final: 0.8993 (tp) REVERT: H 643 ASP cc_start: 0.8421 (m-30) cc_final: 0.7265 (t0) REVERT: H 686 GLU cc_start: 0.8925 (tp30) cc_final: 0.8680 (tp30) REVERT: H 705 MET cc_start: 0.7850 (ttm) cc_final: 0.7513 (mtt) REVERT: H 723 GLN cc_start: 0.8568 (OUTLIER) cc_final: 0.8151 (tp40) REVERT: H 759 ARG cc_start: 0.8928 (mmm-85) cc_final: 0.7526 (ttt-90) REVERT: H 766 MET cc_start: 0.8803 (mmt) cc_final: 0.8483 (mmm) REVERT: H 786 TYR cc_start: 0.8140 (m-80) cc_final: 0.7614 (m-10) REVERT: H 803 ASP cc_start: 0.7999 (t0) cc_final: 0.7710 (t0) REVERT: H 810 LEU cc_start: 0.8691 (pt) cc_final: 0.8357 (pp) REVERT: H 850 LYS cc_start: 0.8968 (mptt) cc_final: 0.8621 (mmtt) REVERT: L 20 LEU cc_start: 0.9269 (mm) cc_final: 0.8880 (mm) REVERT: L 26 GLN cc_start: 0.8677 (tt0) cc_final: 0.8241 (tm-30) REVERT: L 138 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8595 (tm-30) REVERT: L 139 ILE cc_start: 0.9508 (mm) cc_final: 0.9064 (mm) REVERT: L 171 LYS cc_start: 0.9112 (mmmm) cc_final: 0.8725 (mttt) REVERT: L 183 GLN cc_start: 0.9411 (tm-30) cc_final: 0.8974 (tm-30) REVERT: L 243 MET cc_start: 0.7647 (ptt) cc_final: 0.7042 (ptt) REVERT: L 251 MET cc_start: 0.8294 (tmm) cc_final: 0.7999 (tmm) REVERT: L 258 LYS cc_start: 0.9016 (mttt) cc_final: 0.8638 (mmtm) REVERT: E 38 GLU cc_start: 0.8443 (OUTLIER) cc_final: 0.7866 (mp0) REVERT: E 40 MET cc_start: 0.8478 (mmp) cc_final: 0.8204 (mmm) REVERT: E 111 MET cc_start: 0.8689 (tmm) cc_final: 0.8401 (tmm) REVERT: E 134 VAL cc_start: 0.9430 (t) cc_final: 0.9211 (p) REVERT: E 168 PHE cc_start: 0.9083 (p90) cc_final: 0.8626 (p90) REVERT: E 172 LEU cc_start: 0.9500 (mt) cc_final: 0.9168 (mt) REVERT: E 183 ILE cc_start: 0.9379 (mm) cc_final: 0.9138 (tp) REVERT: E 225 GLU cc_start: 0.8890 (tm-30) cc_final: 0.8638 (tm-30) REVERT: E 283 ARG cc_start: 0.8444 (ttm110) cc_final: 0.8214 (mtt-85) REVERT: E 396 ARG cc_start: 0.8585 (mmm-85) cc_final: 0.8368 (mtp85) REVERT: E 399 ASP cc_start: 0.8807 (m-30) cc_final: 0.8468 (m-30) REVERT: E 423 GLU cc_start: 0.7280 (mp0) cc_final: 0.6874 (mp0) REVERT: E 536 GLU cc_start: 0.7829 (tp30) cc_final: 0.7505 (tp30) REVERT: E 585 GLU cc_start: 0.8439 (tp30) cc_final: 0.7819 (tp30) REVERT: E 620 MET cc_start: 0.8934 (ttm) cc_final: 0.8703 (ttm) REVERT: E 667 MET cc_start: 0.8545 (mmm) cc_final: 0.8280 (mmp) REVERT: E 708 ASP cc_start: 0.7738 (m-30) cc_final: 0.7435 (m-30) REVERT: E 709 MET cc_start: 0.8425 (mmm) cc_final: 0.8189 (mmm) REVERT: E 724 GLU cc_start: 0.8753 (tp30) cc_final: 0.8550 (tp30) REVERT: E 732 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8927 (mp) REVERT: E 752 GLN cc_start: 0.9018 (mm-40) cc_final: 0.8262 (tp-100) REVERT: E 759 ARG cc_start: 0.8878 (mtp85) cc_final: 0.8481 (ttt180) REVERT: E 823 ILE cc_start: 0.9096 (mt) cc_final: 0.8858 (pt) REVERT: E 848 MET cc_start: 0.8305 (mmp) cc_final: 0.7930 (mmm) REVERT: E 850 LYS cc_start: 0.8797 (mmtm) cc_final: 0.8206 (mmmt) REVERT: I 40 MET cc_start: 0.8702 (mtp) cc_final: 0.8459 (mtp) REVERT: I 70 ASP cc_start: 0.8583 (t0) cc_final: 0.8016 (t0) REVERT: I 109 GLU cc_start: 0.8748 (tp30) cc_final: 0.8094 (tp30) REVERT: I 113 GLN cc_start: 0.8539 (mp10) cc_final: 0.8146 (mp10) REVERT: I 167 GLU cc_start: 0.7625 (tm-30) cc_final: 0.7094 (tm-30) REVERT: I 231 GLU cc_start: 0.8671 (mp0) cc_final: 0.8317 (mp0) REVERT: I 241 ARG cc_start: 0.8566 (ttm-80) cc_final: 0.8312 (ttm-80) REVERT: I 280 ASP cc_start: 0.8323 (m-30) cc_final: 0.8047 (m-30) REVERT: I 316 GLN cc_start: 0.8838 (mp10) cc_final: 0.8567 (mp10) REVERT: I 335 GLN cc_start: 0.8166 (tt0) cc_final: 0.7929 (tm-30) REVERT: I 371 MET cc_start: 0.8910 (OUTLIER) cc_final: 0.8540 (mtp) REVERT: I 394 MET cc_start: 0.8615 (ttt) cc_final: 0.8350 (ttt) REVERT: I 409 MET cc_start: 0.8816 (mmm) cc_final: 0.8569 (mmm) REVERT: I 426 ASP cc_start: 0.8597 (t0) cc_final: 0.8367 (t0) REVERT: I 519 MET cc_start: 0.8664 (tpp) cc_final: 0.8056 (mmm) REVERT: I 536 GLU cc_start: 0.7724 (tp30) cc_final: 0.7377 (tm-30) REVERT: I 611 LYS cc_start: 0.9333 (ttmt) cc_final: 0.9034 (ttmt) REVERT: I 616 HIS cc_start: 0.9306 (OUTLIER) cc_final: 0.8629 (t-90) REVERT: I 643 ASP cc_start: 0.8370 (t70) cc_final: 0.7789 (t0) REVERT: I 652 MET cc_start: 0.9265 (mmm) cc_final: 0.8609 (mmm) REVERT: I 684 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8270 (mm-30) REVERT: I 686 GLU cc_start: 0.8962 (tp30) cc_final: 0.8468 (tp30) REVERT: I 701 ASP cc_start: 0.8727 (p0) cc_final: 0.8229 (p0) REVERT: I 759 ARG cc_start: 0.8887 (mmm-85) cc_final: 0.7512 (ttt180) REVERT: I 784 LYS cc_start: 0.8819 (tptp) cc_final: 0.8369 (ttmm) REVERT: I 786 TYR cc_start: 0.8093 (m-80) cc_final: 0.7162 (m-10) REVERT: I 848 MET cc_start: 0.8402 (mmm) cc_final: 0.7714 (mmm) REVERT: I 892 MET cc_start: 0.8196 (tpp) cc_final: 0.7309 (mmm) REVERT: M 154 TYR cc_start: 0.8235 (t80) cc_final: 0.7116 (t80) REVERT: M 180 VAL cc_start: 0.9346 (p) cc_final: 0.9125 (m) REVERT: M 183 GLN cc_start: 0.9443 (tm-30) cc_final: 0.9200 (tm-30) REVERT: M 243 MET cc_start: 0.8052 (ptt) cc_final: 0.7610 (ptt) REVERT: M 249 LEU cc_start: 0.7909 (OUTLIER) cc_final: 0.7614 (mm) REVERT: M 258 LYS cc_start: 0.9268 (ptpp) cc_final: 0.8631 (mmtm) REVERT: M 292 ASP cc_start: 0.8108 (t0) cc_final: 0.7770 (t0) REVERT: M 297 GLU cc_start: 0.8288 (mp0) cc_final: 0.8067 (mp0) REVERT: M 301 GLU cc_start: 0.8572 (mm-30) cc_final: 0.8163 (tp30) REVERT: F 40 MET cc_start: 0.8471 (mmp) cc_final: 0.7822 (mmm) REVERT: F 110 GLU cc_start: 0.8466 (pp20) cc_final: 0.8216 (pp20) REVERT: F 182 MET cc_start: 0.8600 (mtp) cc_final: 0.8390 (mtp) REVERT: F 183 ILE cc_start: 0.9461 (OUTLIER) cc_final: 0.9161 (tp) REVERT: F 188 ASP cc_start: 0.8485 (p0) cc_final: 0.8168 (t0) REVERT: F 209 CYS cc_start: 0.8660 (t) cc_final: 0.8356 (t) REVERT: F 214 TYR cc_start: 0.8688 (t80) cc_final: 0.8328 (t80) REVERT: F 301 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6909 (mm-30) REVERT: F 327 LEU cc_start: 0.8397 (OUTLIER) cc_final: 0.8059 (mt) REVERT: F 399 ASP cc_start: 0.8806 (m-30) cc_final: 0.8387 (m-30) REVERT: F 403 ASN cc_start: 0.8757 (t0) cc_final: 0.8363 (t0) REVERT: F 406 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8528 (mm) REVERT: F 423 GLU cc_start: 0.7347 (mp0) cc_final: 0.6760 (pm20) REVERT: F 503 MET cc_start: 0.8632 (tmm) cc_final: 0.8155 (tmm) REVERT: F 575 SER cc_start: 0.8974 (m) cc_final: 0.8723 (t) REVERT: F 611 LYS cc_start: 0.9168 (ttmt) cc_final: 0.8811 (ttmm) REVERT: F 641 LEU cc_start: 0.8997 (tp) cc_final: 0.8726 (mp) REVERT: F 664 ARG cc_start: 0.8352 (mmm160) cc_final: 0.7726 (tpp80) REVERT: F 671 MET cc_start: 0.9091 (tpp) cc_final: 0.8853 (tpp) REVERT: F 684 GLU cc_start: 0.9112 (tp30) cc_final: 0.8261 (tp30) REVERT: F 695 GLU cc_start: 0.8880 (mm-30) cc_final: 0.8342 (mm-30) REVERT: F 696 ASP cc_start: 0.8722 (m-30) cc_final: 0.8467 (m-30) REVERT: F 708 ASP cc_start: 0.7350 (m-30) cc_final: 0.7079 (m-30) REVERT: F 750 ARG cc_start: 0.9116 (mtt180) cc_final: 0.8892 (mmt90) REVERT: F 752 GLN cc_start: 0.9098 (mm-40) cc_final: 0.8373 (tp-100) REVERT: F 759 ARG cc_start: 0.8755 (mtp85) cc_final: 0.8155 (ttt180) REVERT: F 768 ASP cc_start: 0.8827 (t0) cc_final: 0.8222 (t0) REVERT: F 771 TRP cc_start: 0.8776 (m100) cc_final: 0.8031 (m100) REVERT: F 850 LYS cc_start: 0.8723 (mmtm) cc_final: 0.8316 (mmtm) REVERT: J 47 GLN cc_start: 0.8589 (tp40) cc_final: 0.8086 (tp-100) REVERT: J 70 ASP cc_start: 0.8496 (t0) cc_final: 0.8196 (t0) REVERT: J 109 GLU cc_start: 0.8743 (tp30) cc_final: 0.8149 (tp30) REVERT: J 113 GLN cc_start: 0.8817 (mp10) cc_final: 0.8250 (mp10) REVERT: J 187 LEU cc_start: 0.9500 (mm) cc_final: 0.9208 (pp) REVERT: J 309 ILE cc_start: 0.9168 (pt) cc_final: 0.8798 (mt) REVERT: J 335 GLN cc_start: 0.8322 (tt0) cc_final: 0.8090 (tm-30) REVERT: J 394 MET cc_start: 0.8314 (ttt) cc_final: 0.7988 (ttt) REVERT: J 399 ASP cc_start: 0.8387 (m-30) cc_final: 0.7966 (m-30) REVERT: J 423 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7686 (tp30) REVERT: J 426 ASP cc_start: 0.8574 (t0) cc_final: 0.8027 (t0) REVERT: J 529 ARG cc_start: 0.8646 (tpp80) cc_final: 0.7932 (mmm-85) REVERT: J 537 ASP cc_start: 0.8460 (OUTLIER) cc_final: 0.8184 (m-30) REVERT: J 585 GLU cc_start: 0.8319 (tp30) cc_final: 0.7286 (tp30) REVERT: J 590 ASN cc_start: 0.8606 (t0) cc_final: 0.7772 (m-40) REVERT: J 603 TYR cc_start: 0.8800 (t80) cc_final: 0.8421 (t80) REVERT: J 655 SER cc_start: 0.9220 (t) cc_final: 0.8910 (p) REVERT: J 667 MET cc_start: 0.9007 (mmm) cc_final: 0.8725 (mmm) REVERT: J 701 ASP cc_start: 0.8588 (p0) cc_final: 0.8132 (p0) REVERT: J 724 GLU cc_start: 0.8385 (tm-30) cc_final: 0.8164 (tm-30) REVERT: J 728 TYR cc_start: 0.8958 (t80) cc_final: 0.8757 (t80) REVERT: J 759 ARG cc_start: 0.8992 (mmm-85) cc_final: 0.7661 (ttt180) REVERT: J 766 MET cc_start: 0.8872 (mmt) cc_final: 0.8545 (mmm) REVERT: J 784 LYS cc_start: 0.8905 (ttmm) cc_final: 0.8500 (ttmm) REVERT: J 803 ASP cc_start: 0.7603 (t0) cc_final: 0.7087 (t0) REVERT: N 6 LEU cc_start: 0.8630 (tp) cc_final: 0.8327 (tt) REVERT: N 20 LEU cc_start: 0.9383 (mm) cc_final: 0.9126 (mm) REVERT: N 26 GLN cc_start: 0.8685 (tt0) cc_final: 0.8395 (tm-30) REVERT: N 29 LEU cc_start: 0.9248 (tp) cc_final: 0.9037 (tt) REVERT: N 243 MET cc_start: 0.7648 (ptt) cc_final: 0.7319 (ptt) REVERT: N 278 ASP cc_start: 0.8622 (p0) cc_final: 0.8319 (p0) REVERT: N 286 PHE cc_start: 0.9044 (t80) cc_final: 0.8677 (t80) REVERT: N 301 GLU cc_start: 0.8670 (mm-30) cc_final: 0.8190 (tp30) REVERT: N 328 HIS cc_start: 0.8351 (m-70) cc_final: 0.8108 (m-70) REVERT: G 95 MET cc_start: 0.7359 (pmm) cc_final: 0.7126 (pmm) REVERT: G 109 GLU cc_start: 0.8540 (tt0) cc_final: 0.7981 (tm-30) REVERT: G 111 MET cc_start: 0.8588 (OUTLIER) cc_final: 0.8153 (tmm) REVERT: G 157 GLU cc_start: 0.6550 (tp30) cc_final: 0.6199 (tp30) REVERT: G 183 ILE cc_start: 0.9470 (OUTLIER) cc_final: 0.9095 (tp) REVERT: G 203 ASP cc_start: 0.8614 (m-30) cc_final: 0.8402 (m-30) REVERT: G 254 VAL cc_start: 0.9469 (t) cc_final: 0.9216 (p) REVERT: G 399 ASP cc_start: 0.8835 (m-30) cc_final: 0.8447 (m-30) REVERT: G 423 GLU cc_start: 0.7667 (mp0) cc_final: 0.7400 (mp0) REVERT: G 426 ASP cc_start: 0.7893 (t0) cc_final: 0.7302 (t0) REVERT: G 429 ILE cc_start: 0.9105 (tt) cc_final: 0.8823 (tp) REVERT: G 519 MET cc_start: 0.8782 (tpp) cc_final: 0.8470 (tpp) REVERT: G 532 GLN cc_start: 0.8833 (tm-30) cc_final: 0.8496 (tm-30) REVERT: G 537 ASP cc_start: 0.8429 (m-30) cc_final: 0.8053 (m-30) REVERT: G 555 ASP cc_start: 0.8611 (t0) cc_final: 0.8146 (t0) REVERT: G 591 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7860 (tm-30) REVERT: G 592 MET cc_start: 0.8625 (OUTLIER) cc_final: 0.8262 (tpp) REVERT: G 606 GLU cc_start: 0.8695 (tp30) cc_final: 0.8349 (tp30) REVERT: G 611 LYS cc_start: 0.9100 (ttmt) cc_final: 0.8865 (ttmm) REVERT: G 641 LEU cc_start: 0.8900 (tp) cc_final: 0.8556 (mp) REVERT: G 664 ARG cc_start: 0.8295 (mmm-85) cc_final: 0.7824 (tpp80) REVERT: G 667 MET cc_start: 0.8619 (mmm) cc_final: 0.8382 (mmm) REVERT: G 752 GLN cc_start: 0.9004 (mm-40) cc_final: 0.8419 (mm-40) REVERT: G 759 ARG cc_start: 0.8777 (mtp85) cc_final: 0.8356 (ttt180) REVERT: G 823 ILE cc_start: 0.9224 (OUTLIER) cc_final: 0.8984 (pt) REVERT: G 859 GLU cc_start: 0.8002 (tm-30) cc_final: 0.7611 (tm-30) REVERT: K 109 GLU cc_start: 0.8731 (tp30) cc_final: 0.8320 (tp30) REVERT: K 231 GLU cc_start: 0.8730 (mp0) cc_final: 0.8426 (mp0) REVERT: K 296 CYS cc_start: 0.8791 (m) cc_final: 0.8313 (m) REVERT: K 317 ARG cc_start: 0.9147 (mtp180) cc_final: 0.8849 (ttp80) REVERT: K 318 ILE cc_start: 0.9042 (mt) cc_final: 0.8724 (mm) REVERT: K 339 ASP cc_start: 0.8629 (m-30) cc_final: 0.8314 (m-30) REVERT: K 348 MET cc_start: 0.8505 (OUTLIER) cc_final: 0.8205 (mtm) REVERT: K 394 MET cc_start: 0.8626 (ttt) cc_final: 0.8243 (tpp) REVERT: K 399 ASP cc_start: 0.8321 (m-30) cc_final: 0.7939 (m-30) REVERT: K 407 LEU cc_start: 0.8464 (mm) cc_final: 0.7948 (mm) REVERT: K 442 ASP cc_start: 0.8285 (t70) cc_final: 0.7979 (t70) REVERT: K 473 ARG cc_start: 0.8598 (mtm110) cc_final: 0.7472 (mtp85) REVERT: K 525 VAL cc_start: 0.9159 (t) cc_final: 0.8849 (p) REVERT: K 529 ARG cc_start: 0.8608 (tpp80) cc_final: 0.8033 (tpp80) REVERT: K 531 ASN cc_start: 0.9014 (OUTLIER) cc_final: 0.8468 (t0) REVERT: K 532 GLN cc_start: 0.8896 (tp40) cc_final: 0.8514 (tp40) REVERT: K 536 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7448 (mm-30) REVERT: K 590 ASN cc_start: 0.8471 (t0) cc_final: 0.8200 (t0) REVERT: K 619 LEU cc_start: 0.8916 (tp) cc_final: 0.8711 (tt) REVERT: K 628 LEU cc_start: 0.8596 (OUTLIER) cc_final: 0.8364 (mp) REVERT: K 643 ASP cc_start: 0.8429 (t70) cc_final: 0.7818 (t0) REVERT: K 667 MET cc_start: 0.8822 (mmm) cc_final: 0.8564 (mmm) REVERT: K 686 GLU cc_start: 0.8897 (tp30) cc_final: 0.8390 (tp30) REVERT: K 701 ASP cc_start: 0.8815 (p0) cc_final: 0.8609 (p0) REVERT: K 709 MET cc_start: 0.8486 (tpp) cc_final: 0.8252 (tpt) REVERT: K 755 MET cc_start: 0.8681 (tpp) cc_final: 0.8392 (tpp) REVERT: K 759 ARG cc_start: 0.8871 (mmm-85) cc_final: 0.7783 (ttt-90) REVERT: K 764 ARG cc_start: 0.9197 (ttt-90) cc_final: 0.8950 (tpt-90) REVERT: K 765 ILE cc_start: 0.9583 (tp) cc_final: 0.9343 (tp) REVERT: K 766 MET cc_start: 0.8784 (mmt) cc_final: 0.8500 (mmm) REVERT: K 803 ASP cc_start: 0.7971 (t0) cc_final: 0.7467 (t0) REVERT: K 812 TYR cc_start: 0.8043 (t80) cc_final: 0.7803 (t80) REVERT: O 138 GLU cc_start: 0.8873 (tm-30) cc_final: 0.8503 (tm-30) REVERT: O 139 ILE cc_start: 0.9530 (mm) cc_final: 0.9143 (mm) REVERT: O 167 ARG cc_start: 0.8614 (mtp-110) cc_final: 0.8165 (mtm110) REVERT: O 171 LYS cc_start: 0.9184 (mmmm) cc_final: 0.8826 (mttt) REVERT: O 185 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8016 (mm-30) REVERT: O 243 MET cc_start: 0.8202 (ptt) cc_final: 0.7701 (ptt) REVERT: O 258 LYS cc_start: 0.8901 (ttmm) cc_final: 0.8648 (tppp) REVERT: O 274 ASN cc_start: 0.8297 (t0) cc_final: 0.7929 (t0) REVERT: O 301 GLU cc_start: 0.8703 (mm-30) cc_final: 0.8273 (tp30) REVERT: O 306 LYS cc_start: 0.9129 (mmmm) cc_final: 0.8745 (mmmm) outliers start: 214 outliers final: 169 residues processed: 2451 average time/residue: 0.7027 time to fit residues: 2970.0685 Evaluate side-chains 2461 residues out of total 8400 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 194 poor density : 2267 time to evaluate : 6.602 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 187 LEU Chi-restraints excluded: chain A residue 199 THR Chi-restraints excluded: chain A residue 244 HIS Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain A residue 407 LEU Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 527 PHE Chi-restraints excluded: chain A residue 581 ASN Chi-restraints excluded: chain A residue 613 ASP Chi-restraints excluded: chain A residue 718 ILE Chi-restraints excluded: chain A residue 762 LEU Chi-restraints excluded: chain A residue 826 LEU Chi-restraints excluded: chain A residue 849 THR Chi-restraints excluded: chain B residue 102 LEU Chi-restraints excluded: chain B residue 109 GLU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 254 VAL Chi-restraints excluded: chain B residue 256 THR Chi-restraints excluded: chain B residue 273 VAL Chi-restraints excluded: chain B residue 337 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 416 VAL Chi-restraints excluded: chain B residue 581 ASN Chi-restraints excluded: chain B residue 617 LEU Chi-restraints excluded: chain B residue 655 SER Chi-restraints excluded: chain B residue 661 ILE Chi-restraints excluded: chain B residue 741 VAL Chi-restraints excluded: chain B residue 762 LEU Chi-restraints excluded: chain B residue 795 LEU Chi-restraints excluded: chain B residue 827 ILE Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain C residue 13 ILE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 259 MET Chi-restraints excluded: chain C residue 272 VAL Chi-restraints excluded: chain D residue 36 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 187 LEU Chi-restraints excluded: chain D residue 199 THR Chi-restraints excluded: chain D residue 244 HIS Chi-restraints excluded: chain D residue 252 GLN Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 592 MET Chi-restraints excluded: chain D residue 607 LEU Chi-restraints excluded: chain D residue 708 ASP Chi-restraints excluded: chain D residue 729 THR Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 145 LEU Chi-restraints excluded: chain H residue 254 VAL Chi-restraints excluded: chain H residue 256 THR Chi-restraints excluded: chain H residue 273 VAL Chi-restraints excluded: chain H residue 278 VAL Chi-restraints excluded: chain H residue 372 VAL Chi-restraints excluded: chain H residue 376 VAL Chi-restraints excluded: chain H residue 416 VAL Chi-restraints excluded: chain H residue 467 HIS Chi-restraints excluded: chain H residue 525 VAL Chi-restraints excluded: chain H residue 531 ASN Chi-restraints excluded: chain H residue 544 LEU Chi-restraints excluded: chain H residue 619 LEU Chi-restraints excluded: chain H residue 723 GLN Chi-restraints excluded: chain H residue 762 LEU Chi-restraints excluded: chain H residue 822 THR Chi-restraints excluded: chain H residue 863 VAL Chi-restraints excluded: chain H residue 883 ILE Chi-restraints excluded: chain L residue 131 ARG Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 158 VAL Chi-restraints excluded: chain L residue 162 ILE Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain L residue 237 ILE Chi-restraints excluded: chain L residue 259 MET Chi-restraints excluded: chain L residue 272 VAL Chi-restraints excluded: chain L residue 273 SER Chi-restraints excluded: chain L residue 290 THR Chi-restraints excluded: chain E residue 36 LEU Chi-restraints excluded: chain E residue 38 GLU Chi-restraints excluded: chain E residue 109 GLU Chi-restraints excluded: chain E residue 199 THR Chi-restraints excluded: chain E residue 244 HIS Chi-restraints excluded: chain E residue 254 VAL Chi-restraints excluded: chain E residue 273 VAL Chi-restraints excluded: chain E residue 318 ILE Chi-restraints excluded: chain E residue 327 LEU Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 672 LEU Chi-restraints excluded: chain E residue 729 THR Chi-restraints excluded: chain E residue 732 LEU Chi-restraints excluded: chain I residue 145 LEU Chi-restraints excluded: chain I residue 174 VAL Chi-restraints excluded: chain I residue 371 MET Chi-restraints excluded: chain I residue 376 VAL Chi-restraints excluded: chain I residue 407 LEU Chi-restraints excluded: chain I residue 616 HIS Chi-restraints excluded: chain I residue 741 VAL Chi-restraints excluded: chain I residue 762 LEU Chi-restraints excluded: chain I residue 827 ILE Chi-restraints excluded: chain M residue 20 LEU Chi-restraints excluded: chain M residue 158 VAL Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 249 LEU Chi-restraints excluded: chain M residue 259 MET Chi-restraints excluded: chain M residue 272 VAL Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 109 GLU Chi-restraints excluded: chain F residue 111 MET Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 187 LEU Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain F residue 266 VAL Chi-restraints excluded: chain F residue 286 ILE Chi-restraints excluded: chain F residue 293 ILE Chi-restraints excluded: chain F residue 327 LEU Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain F residue 481 GLU Chi-restraints excluded: chain F residue 527 PHE Chi-restraints excluded: chain F residue 592 MET Chi-restraints excluded: chain F residue 619 LEU Chi-restraints excluded: chain F residue 644 SER Chi-restraints excluded: chain F residue 729 THR Chi-restraints excluded: chain F residue 762 LEU Chi-restraints excluded: chain F residue 766 MET Chi-restraints excluded: chain F residue 772 VAL Chi-restraints excluded: chain F residue 816 LYS Chi-restraints excluded: chain J residue 106 THR Chi-restraints excluded: chain J residue 145 LEU Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 239 LEU Chi-restraints excluded: chain J residue 278 VAL Chi-restraints excluded: chain J residue 337 LEU Chi-restraints excluded: chain J residue 537 ASP Chi-restraints excluded: chain J residue 553 LEU Chi-restraints excluded: chain J residue 762 LEU Chi-restraints excluded: chain J residue 889 SER Chi-restraints excluded: chain J residue 890 LEU Chi-restraints excluded: chain N residue 165 VAL Chi-restraints excluded: chain N residue 242 VAL Chi-restraints excluded: chain N residue 244 SER Chi-restraints excluded: chain N residue 257 ARG Chi-restraints excluded: chain N residue 275 SER Chi-restraints excluded: chain N residue 290 THR Chi-restraints excluded: chain G residue 36 LEU Chi-restraints excluded: chain G residue 111 MET Chi-restraints excluded: chain G residue 183 ILE Chi-restraints excluded: chain G residue 187 LEU Chi-restraints excluded: chain G residue 199 THR Chi-restraints excluded: chain G residue 244 HIS Chi-restraints excluded: chain G residue 271 LEU Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 318 ILE Chi-restraints excluded: chain G residue 327 LEU Chi-restraints excluded: chain G residue 328 THR Chi-restraints excluded: chain G residue 357 LEU Chi-restraints excluded: chain G residue 492 MET Chi-restraints excluded: chain G residue 527 PHE Chi-restraints excluded: chain G residue 581 ASN Chi-restraints excluded: chain G residue 592 MET Chi-restraints excluded: chain G residue 627 VAL Chi-restraints excluded: chain G residue 652 MET Chi-restraints excluded: chain G residue 675 LEU Chi-restraints excluded: chain G residue 729 THR Chi-restraints excluded: chain G residue 777 VAL Chi-restraints excluded: chain G residue 823 ILE Chi-restraints excluded: chain G residue 849 THR Chi-restraints excluded: chain K residue 40 MET Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 121 ASP Chi-restraints excluded: chain K residue 256 THR Chi-restraints excluded: chain K residue 271 LEU Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 326 ILE Chi-restraints excluded: chain K residue 348 MET Chi-restraints excluded: chain K residue 390 LEU Chi-restraints excluded: chain K residue 520 LEU Chi-restraints excluded: chain K residue 531 ASN Chi-restraints excluded: chain K residue 538 LEU Chi-restraints excluded: chain K residue 620 MET Chi-restraints excluded: chain K residue 628 LEU Chi-restraints excluded: chain K residue 741 VAL Chi-restraints excluded: chain K residue 810 LEU Chi-restraints excluded: chain K residue 820 GLU Chi-restraints excluded: chain K residue 883 ILE Chi-restraints excluded: chain O residue 158 VAL Chi-restraints excluded: chain O residue 272 VAL Chi-restraints excluded: chain O residue 290 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 950 random chunks: chunk 541 optimal weight: 0.0020 chunk 238 optimal weight: 0.8980 chunk 328 optimal weight: 4.9990 chunk 313 optimal weight: 0.5980 chunk 584 optimal weight: 0.6980 chunk 29 optimal weight: 20.0000 chunk 650 optimal weight: 0.0670 chunk 12 optimal weight: 7.9990 chunk 266 optimal weight: 6.9990 chunk 112 optimal weight: 4.9990 chunk 62 optimal weight: 9.9990 overall best weight: 0.4526 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 244 HIS ** A 723 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 743 GLN B 78 GLN B 221 GLN B 244 HIS ** B 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 22 GLN D 244 HIS ** D 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 244 HIS H 415 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 531 ASN H 723 GLN ** L 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 244 HIS E 252 GLN I 78 GLN ** I 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 621 GLN M 328 HIS ** F 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 244 HIS ** J 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 621 GLN N 161 GLN G 244 HIS ** G 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 531 ASN K 616 HIS O 245 GLN ** O 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.079296 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3010 r_free = 0.3010 target = 0.068745 restraints weight = 197862.887| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3061 r_free = 0.3061 target = 0.071380 restraints weight = 90860.092| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3094 r_free = 0.3094 target = 0.073102 restraints weight = 51428.229| |-----------------------------------------------------------------------------| r_work (final): 0.3090 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8376 moved from start: 0.4530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 78745 Z= 0.198 Angle : 0.703 20.046 106780 Z= 0.343 Chirality : 0.044 0.313 11975 Planarity : 0.004 0.064 13815 Dihedral : 4.078 23.784 10675 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 2.45 % Allowed : 26.18 % Favored : 71.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.62 (0.09), residues: 9490 helix: 1.56 (0.08), residues: 4250 sheet: -0.20 (0.16), residues: 1115 loop : -0.60 (0.09), residues: 4125 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP I 238 HIS 0.019 0.001 HIS A 244 PHE 0.030 0.001 PHE B 126 TYR 0.036 0.001 TYR I 728 ARG 0.015 0.001 ARG C 155 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 42399.65 seconds wall clock time: 726 minutes 52.04 seconds (43612.04 seconds total)