Starting phenix.real_space_refine on Sun Mar 24 06:26:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v7c_31766/03_2024/7v7c_31766.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v7c_31766/03_2024/7v7c_31766.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v7c_31766/03_2024/7v7c_31766.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v7c_31766/03_2024/7v7c_31766.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v7c_31766/03_2024/7v7c_31766.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v7c_31766/03_2024/7v7c_31766.pdb" } resolution = 3.7 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= 0.002 sd= 0.034 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 236 5.16 5 C 25580 2.51 5 N 6890 2.21 5 O 7558 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 107": "NH1" <-> "NH2" Residue "A ARG 405": "NH1" <-> "NH2" Residue "A ARG 842": "NH1" <-> "NH2" Residue "A ARG 1018": "NH1" <-> "NH2" Residue "A ARG 1043": "NH1" <-> "NH2" Residue "A ARG 1053": "NH1" <-> "NH2" Residue "B ARG 103": "NH1" <-> "NH2" Residue "B ARG 722": "NH1" <-> "NH2" Residue "B PHE 1030": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 62": "NH1" <-> "NH2" Residue "D ARG 122": "NH1" <-> "NH2" Residue "D ARG 171": "NH1" <-> "NH2" Residue "D ARG 219": "NH1" <-> "NH2" Residue "D ARG 229": "NH1" <-> "NH2" Residue "D ARG 285": "NH1" <-> "NH2" Residue "D ARG 291": "NH1" <-> "NH2" Residue "E ARG 107": "NH1" <-> "NH2" Residue "E ARG 405": "NH1" <-> "NH2" Residue "E ARG 842": "NH1" <-> "NH2" Residue "E ARG 1018": "NH1" <-> "NH2" Residue "E ARG 1043": "NH1" <-> "NH2" Residue "E ARG 1053": "NH1" <-> "NH2" Residue "F ARG 103": "NH1" <-> "NH2" Residue "F ARG 722": "NH1" <-> "NH2" Residue "F PHE 1030": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 62": "NH1" <-> "NH2" Residue "H ARG 122": "NH1" <-> "NH2" Residue "H ARG 171": "NH1" <-> "NH2" Residue "H ARG 219": "NH1" <-> "NH2" Residue "H ARG 229": "NH1" <-> "NH2" Residue "H ARG 285": "NH1" <-> "NH2" Residue "H ARG 291": "NH1" <-> "NH2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 40264 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 8809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1110, 8809 Classifications: {'peptide': 1110} Link IDs: {'PTRANS': 47, 'TRANS': 1062} Chain breaks: 4 Chain: "B" Number of atoms: 8874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1133, 8874 Classifications: {'peptide': 1133} Link IDs: {'PTRANS': 41, 'TRANS': 1091} Chain breaks: 2 Chain: "C" Number of atoms: 669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 669 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 4, 'TRANS': 74} Chain: "D" Number of atoms: 1780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1780 Classifications: {'peptide': 220} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 204} Chain: "E" Number of atoms: 8809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1110, 8809 Classifications: {'peptide': 1110} Link IDs: {'PTRANS': 47, 'TRANS': 1062} Chain breaks: 4 Chain: "F" Number of atoms: 8874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1133, 8874 Classifications: {'peptide': 1133} Link IDs: {'PTRANS': 41, 'TRANS': 1091} Chain breaks: 2 Chain: "G" Number of atoms: 669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 669 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 4, 'TRANS': 74} Chain: "H" Number of atoms: 1780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1780 Classifications: {'peptide': 220} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 15, 'TRANS': 204} Time building chain proxies: 19.52, per 1000 atoms: 0.48 Number of scatterers: 40264 At special positions: 0 Unit cell: (194.43, 190.133, 171.872, 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 236 16.00 O 7558 8.00 N 6890 7.00 C 25580 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A1019 " - pdb=" SG CYS A1037 " distance=2.03 Simple disulfide: pdb=" SG CYS B 18 " - pdb=" SG CYS B 313 " distance=2.04 Simple disulfide: pdb=" SG CYS E1019 " - pdb=" SG CYS E1037 " distance=2.03 Simple disulfide: pdb=" SG CYS F 18 " - pdb=" SG CYS F 313 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 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: 13.86 Conformation dependent library (CDL) restraints added in 6.9 seconds 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9540 Finding SS restraints... Secondary structure from input PDB file: 134 helices and 66 sheets defined 28.9% alpha, 18.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.01 Creating SS restraints... Processing helix chain 'A' and resid 9 through 22 removed outlier: 3.774A pdb=" N LEU A 17 " --> pdb=" O GLU A 13 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLN A 20 " --> pdb=" O THR A 16 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TRP A 21 " --> pdb=" O LEU A 17 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU A 22 " --> pdb=" O LEU A 18 " (cutoff:3.500A) Processing helix chain 'A' and resid 36 through 48 removed outlier: 4.511A pdb=" N ILE A 42 " --> pdb=" O MET A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 53 removed outlier: 3.977A pdb=" N GLY A 52 " --> pdb=" O TYR A 49 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP A 53 " --> pdb=" O ARG A 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 49 through 53' Processing helix chain 'A' and resid 61 through 66 Processing helix chain 'A' and resid 69 through 80 removed outlier: 3.712A pdb=" N HIS A 73 " --> pdb=" O CYS A 69 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU A 74 " --> pdb=" O MET A 70 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ARG A 76 " --> pdb=" O GLY A 72 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ILE A 77 " --> pdb=" O HIS A 73 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU A 78 " --> pdb=" O LEU A 74 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 95 removed outlier: 3.656A pdb=" N VAL A 89 " --> pdb=" O MET A 85 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN A 90 " --> pdb=" O ASN A 86 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL A 93 " --> pdb=" O VAL A 89 " (cutoff:3.500A) Processing helix chain 'A' and resid 98 through 110 removed outlier: 3.563A pdb=" N ALA A 104 " --> pdb=" O PRO A 100 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ALA A 105 " --> pdb=" O LEU A 101 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG A 107 " --> pdb=" O THR A 103 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N LEU A 108 " --> pdb=" O ALA A 104 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LEU A 110 " --> pdb=" O CYS A 106 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 113 No H-bonds generated for 'chain 'A' and resid 111 through 113' Processing helix chain 'A' and resid 126 through 138 removed outlier: 3.892A pdb=" N GLU A 130 " --> pdb=" O GLU A 126 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N PHE A 133 " --> pdb=" O VAL A 129 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 148 removed outlier: 4.015A pdb=" N TYR A 146 " --> pdb=" O PRO A 142 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR A 148 " --> pdb=" O ARG A 144 " (cutoff:3.500A) Processing helix chain 'A' and resid 151 through 157 Processing helix chain 'A' and resid 157 through 164 removed outlier: 3.672A pdb=" N ALA A 161 " --> pdb=" O ASN A 157 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 191 removed outlier: 3.837A pdb=" N LEU A 171 " --> pdb=" O GLU A 167 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA A 173 " --> pdb=" O SER A 169 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG A 177 " --> pdb=" O ALA A 173 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU A 181 " --> pdb=" O ARG A 177 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU A 182 " --> pdb=" O ARG A 178 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLN A 183 " --> pdb=" O LEU A 179 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU A 184 " --> pdb=" O ARG A 180 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL A 187 " --> pdb=" O GLN A 183 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ALA A 188 " --> pdb=" O LEU A 184 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 338 removed outlier: 3.511A pdb=" N LEU A 334 " --> pdb=" O ILE A 330 " (cutoff:3.500A) Proline residue: A 336 - end of helix Processing helix chain 'A' and resid 343 through 350 Processing helix chain 'A' and resid 351 through 359 Processing helix chain 'A' and resid 367 through 382 removed outlier: 4.344A pdb=" N THR A 371 " --> pdb=" O ASP A 367 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS A 376 " --> pdb=" O PHE A 372 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N HIS A 377 " --> pdb=" O GLU A 373 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 394 removed outlier: 3.934A pdb=" N GLU A 390 " --> pdb=" O LYS A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 395 through 401 removed outlier: 3.561A pdb=" N LYS A 399 " --> pdb=" O GLY A 395 " (cutoff:3.500A) Processing helix chain 'A' and resid 409 through 421 removed outlier: 3.743A pdb=" N TYR A 418 " --> pdb=" O SER A 414 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 431 removed outlier: 3.916A pdb=" N ARG A 429 " --> pdb=" O ASP A 425 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS A 431 " --> pdb=" O MET A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 435 through 451 removed outlier: 4.440A pdb=" N SER A 439 " --> pdb=" O HIS A 435 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN A 443 " --> pdb=" O SER A 439 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N TRP A 447 " --> pdb=" O ASN A 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 468 removed outlier: 3.613A pdb=" N HIS A 459 " --> pdb=" O SER A 455 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR A 461 " --> pdb=" O CYS A 457 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N MET A 462 " --> pdb=" O CYS A 458 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE A 464 " --> pdb=" O ALA A 460 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE A 466 " --> pdb=" O MET A 462 " (cutoff:3.500A) Processing helix chain 'A' and resid 470 through 480 removed outlier: 3.570A pdb=" N LEU A 474 " --> pdb=" O PHE A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 491 removed outlier: 3.933A pdb=" N ASN A 488 " --> pdb=" O ARG A 484 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU A 489 " --> pdb=" O ARG A 485 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE A 490 " --> pdb=" O LEU A 486 " (cutoff:3.500A) Processing helix chain 'A' and resid 507 through 512 removed outlier: 3.687A pdb=" N ALA A 512 " --> pdb=" O ASP A 508 " (cutoff:3.500A) Processing helix chain 'A' and resid 512 through 541 removed outlier: 4.007A pdb=" N LYS A 518 " --> pdb=" O ARG A 514 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA A 530 " --> pdb=" O LYS A 526 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ALA A 533 " --> pdb=" O GLU A 529 " (cutoff:3.500A) Processing helix chain 'A' and resid 567 through 576 removed outlier: 3.623A pdb=" N GLU A 573 " --> pdb=" O VAL A 569 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE A 574 " --> pdb=" O GLU A 570 " (cutoff:3.500A) Processing helix chain 'A' and resid 577 through 579 No H-bonds generated for 'chain 'A' and resid 577 through 579' Processing helix chain 'A' and resid 585 through 595 removed outlier: 4.181A pdb=" N PHE A 591 " --> pdb=" O PRO A 587 " (cutoff:3.500A) Processing helix chain 'A' and resid 596 through 607 Processing helix chain 'A' and resid 615 through 631 removed outlier: 3.525A pdb=" N ILE A 629 " --> pdb=" O ASP A 625 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU A 630 " --> pdb=" O VAL A 626 " (cutoff:3.500A) Processing helix chain 'A' and resid 633 through 638 removed outlier: 3.677A pdb=" N GLN A 637 " --> pdb=" O VAL A 633 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU A 638 " --> pdb=" O PRO A 634 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 633 through 638' Processing helix chain 'A' and resid 639 through 641 No H-bonds generated for 'chain 'A' and resid 639 through 641' Processing helix chain 'A' and resid 657 through 668 removed outlier: 4.023A pdb=" N ILE A 661 " --> pdb=" O VAL A 657 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLY A 668 " --> pdb=" O GLY A 664 " (cutoff:3.500A) Processing helix chain 'A' and resid 675 through 690 removed outlier: 3.511A pdb=" N GLN A 683 " --> pdb=" O LYS A 679 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE A 684 " --> pdb=" O SER A 680 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE A 685 " --> pdb=" O ALA A 681 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N CYS A 688 " --> pdb=" O ILE A 684 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 732 Processing helix chain 'A' and resid 733 through 742 removed outlier: 3.789A pdb=" N VAL A 737 " --> pdb=" O ASN A 733 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU A 739 " --> pdb=" O ILE A 735 " (cutoff:3.500A) Processing helix chain 'A' and resid 750 through 766 removed outlier: 3.705A pdb=" N ALA A 761 " --> pdb=" O LEU A 757 " (cutoff:3.500A) Processing helix chain 'A' and resid 768 through 778 removed outlier: 3.942A pdb=" N GLN A 773 " --> pdb=" O SER A 769 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS A 777 " --> pdb=" O GLN A 773 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU A 778 " --> pdb=" O ILE A 774 " (cutoff:3.500A) Processing helix chain 'A' and resid 794 through 798 Processing helix chain 'A' and resid 801 through 816 removed outlier: 3.735A pdb=" N GLU A 811 " --> pdb=" O LYS A 807 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL A 816 " --> pdb=" O LEU A 812 " (cutoff:3.500A) Processing helix chain 'A' and resid 828 through 840 removed outlier: 3.581A pdb=" N GLN A 833 " --> pdb=" O LEU A 829 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS A 834 " --> pdb=" O ALA A 830 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA A 835 " --> pdb=" O ARG A 831 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL A 837 " --> pdb=" O GLN A 833 " (cutoff:3.500A) Processing helix chain 'A' and resid 847 through 861 removed outlier: 4.244A pdb=" N LEU A 853 " --> pdb=" O GLU A 849 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER A 860 " --> pdb=" O ASN A 856 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 874 removed outlier: 4.193A pdb=" N LYS A 872 " --> pdb=" O THR A 868 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU A 873 " --> pdb=" O VAL A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 1003 through 1017 Processing helix chain 'A' and resid 1049 through 1057 Processing helix chain 'A' and resid 1068 through 1075 Processing helix chain 'A' and resid 1292 through 1295 removed outlier: 3.667A pdb=" N ASP A1295 " --> pdb=" O PRO A1292 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1292 through 1295' Processing helix chain 'B' and resid 1044 through 1059 removed outlier: 3.868A pdb=" N ASN B1049 " --> pdb=" O GLU B1045 " (cutoff:3.500A) Processing helix chain 'B' and resid 1069 through 1074 Processing helix chain 'B' and resid 1091 through 1095 Processing helix chain 'B' and resid 1096 through 1100 Processing helix chain 'B' and resid 1101 through 1109 removed outlier: 4.624A pdb=" N GLU B1107 " --> pdb=" O PRO B1103 " (cutoff:3.500A) Processing helix chain 'B' and resid 1125 through 1138 removed outlier: 3.540A pdb=" N LEU B1129 " --> pdb=" O THR B1125 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS B1131 " --> pdb=" O ASP B1127 " (cutoff:3.500A) Processing helix chain 'C' and resid 14 through 19 Processing helix chain 'C' and resid 19 through 31 removed outlier: 4.312A pdb=" N GLU C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N GLU C 25 " --> pdb=" O GLU C 21 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA C 30 " --> pdb=" O LEU C 26 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) Processing helix chain 'C' and resid 35 through 48 removed outlier: 4.119A pdb=" N LEU C 39 " --> pdb=" O PRO C 35 " (cutoff:3.500A) Processing helix chain 'C' and resid 56 through 72 removed outlier: 3.603A pdb=" N ILE C 61 " --> pdb=" O VAL C 57 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE C 70 " --> pdb=" O GLN C 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 106 removed outlier: 4.320A pdb=" N HIS D 101 " --> pdb=" O TRP D 98 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU D 102 " --> pdb=" O LYS D 99 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N SER D 103 " --> pdb=" O LYS D 100 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLY D 104 " --> pdb=" O HIS D 101 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N PHE D 106 " --> pdb=" O SER D 103 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 125 removed outlier: 3.546A pdb=" N GLY D 116 " --> pdb=" O ILE D 112 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE D 117 " --> pdb=" O LYS D 113 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ALA D 119 " --> pdb=" O MET D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 130 through 135 removed outlier: 4.083A pdb=" N PHE D 135 " --> pdb=" O PRO D 131 " (cutoff:3.500A) Processing helix chain 'D' and resid 176 through 190 removed outlier: 3.585A pdb=" N TYR D 183 " --> pdb=" O LEU D 179 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LYS D 184 " --> pdb=" O GLU D 180 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLU D 185 " --> pdb=" O ASN D 181 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU D 186 " --> pdb=" O ILE D 182 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR D 188 " --> pdb=" O LYS D 184 " (cutoff:3.500A) Processing helix chain 'D' and resid 230 through 240 removed outlier: 3.598A pdb=" N PHE D 234 " --> pdb=" O GLY D 230 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N THR D 235 " --> pdb=" O TRP D 231 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N VAL D 238 " --> pdb=" O PHE D 234 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER D 240 " --> pdb=" O ASP D 236 " (cutoff:3.500A) Processing helix chain 'D' and resid 255 through 262 removed outlier: 3.635A pdb=" N LYS D 260 " --> pdb=" O SER D 256 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS D 261 " --> pdb=" O TYR D 257 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLY D 262 " --> pdb=" O ALA D 258 " (cutoff:3.500A) Processing helix chain 'D' and resid 292 through 297 removed outlier: 3.955A pdb=" N THR D 296 " --> pdb=" O PHE D 293 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 303 Processing helix chain 'E' and resid 9 through 22 removed outlier: 3.774A pdb=" N LEU E 17 " --> pdb=" O GLU E 13 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLN E 20 " --> pdb=" O THR E 16 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TRP E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU E 22 " --> pdb=" O LEU E 18 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 48 removed outlier: 4.511A pdb=" N ILE E 42 " --> pdb=" O MET E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 49 through 53 removed outlier: 3.976A pdb=" N GLY E 52 " --> pdb=" O TYR E 49 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP E 53 " --> pdb=" O ARG E 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 49 through 53' Processing helix chain 'E' and resid 61 through 66 Processing helix chain 'E' and resid 69 through 80 removed outlier: 3.712A pdb=" N HIS E 73 " --> pdb=" O CYS E 69 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU E 74 " --> pdb=" O MET E 70 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ARG E 76 " --> pdb=" O GLY E 72 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N ILE E 77 " --> pdb=" O HIS E 73 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEU E 78 " --> pdb=" O LEU E 74 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 95 removed outlier: 3.655A pdb=" N VAL E 89 " --> pdb=" O MET E 85 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASN E 90 " --> pdb=" O ASN E 86 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL E 93 " --> pdb=" O VAL E 89 " (cutoff:3.500A) Processing helix chain 'E' and resid 98 through 110 removed outlier: 3.563A pdb=" N ALA E 104 " --> pdb=" O PRO E 100 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ALA E 105 " --> pdb=" O LEU E 101 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG E 107 " --> pdb=" O THR E 103 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N LEU E 108 " --> pdb=" O ALA E 104 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LEU E 110 " --> pdb=" O CYS E 106 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 113 No H-bonds generated for 'chain 'E' and resid 111 through 113' Processing helix chain 'E' and resid 126 through 138 removed outlier: 3.891A pdb=" N GLU E 130 " --> pdb=" O GLU E 126 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N PHE E 133 " --> pdb=" O VAL E 129 " (cutoff:3.500A) Processing helix chain 'E' and resid 140 through 148 removed outlier: 4.016A pdb=" N TYR E 146 " --> pdb=" O PRO E 142 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N THR E 148 " --> pdb=" O ARG E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 151 through 157 Processing helix chain 'E' and resid 157 through 164 removed outlier: 3.672A pdb=" N ALA E 161 " --> pdb=" O ASN E 157 " (cutoff:3.500A) Processing helix chain 'E' and resid 167 through 191 removed outlier: 3.837A pdb=" N LEU E 171 " --> pdb=" O GLU E 167 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA E 173 " --> pdb=" O SER E 169 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG E 177 " --> pdb=" O ALA E 173 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU E 181 " --> pdb=" O ARG E 177 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LEU E 182 " --> pdb=" O ARG E 178 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLN E 183 " --> pdb=" O LEU E 179 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU E 184 " --> pdb=" O ARG E 180 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL E 187 " --> pdb=" O GLN E 183 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ALA E 188 " --> pdb=" O LEU E 184 " (cutoff:3.500A) Processing helix chain 'E' and resid 324 through 338 removed outlier: 3.511A pdb=" N LEU E 334 " --> pdb=" O ILE E 330 " (cutoff:3.500A) Proline residue: E 336 - end of helix Processing helix chain 'E' and resid 343 through 350 Processing helix chain 'E' and resid 351 through 359 Processing helix chain 'E' and resid 367 through 382 removed outlier: 4.344A pdb=" N THR E 371 " --> pdb=" O ASP E 367 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS E 376 " --> pdb=" O PHE E 372 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N HIS E 377 " --> pdb=" O GLU E 373 " (cutoff:3.500A) Processing helix chain 'E' and resid 384 through 394 removed outlier: 3.934A pdb=" N GLU E 390 " --> pdb=" O LYS E 386 " (cutoff:3.500A) Processing helix chain 'E' and resid 395 through 401 removed outlier: 3.562A pdb=" N LYS E 399 " --> pdb=" O GLY E 395 " (cutoff:3.500A) Processing helix chain 'E' and resid 409 through 421 removed outlier: 3.743A pdb=" N TYR E 418 " --> pdb=" O SER E 414 " (cutoff:3.500A) Processing helix chain 'E' and resid 425 through 431 removed outlier: 3.916A pdb=" N ARG E 429 " --> pdb=" O ASP E 425 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS E 431 " --> pdb=" O MET E 427 " (cutoff:3.500A) Processing helix chain 'E' and resid 435 through 451 removed outlier: 4.440A pdb=" N SER E 439 " --> pdb=" O HIS E 435 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN E 443 " --> pdb=" O SER E 439 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N TRP E 447 " --> pdb=" O ASN E 443 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 468 removed outlier: 3.613A pdb=" N HIS E 459 " --> pdb=" O SER E 455 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR E 461 " --> pdb=" O CYS E 457 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N MET E 462 " --> pdb=" O CYS E 458 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE E 464 " --> pdb=" O ALA E 460 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE E 466 " --> pdb=" O MET E 462 " (cutoff:3.500A) Processing helix chain 'E' and resid 470 through 480 removed outlier: 3.570A pdb=" N LEU E 474 " --> pdb=" O PHE E 470 " (cutoff:3.500A) Processing helix chain 'E' and resid 482 through 491 removed outlier: 3.933A pdb=" N ASN E 488 " --> pdb=" O ARG E 484 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LEU E 489 " --> pdb=" O ARG E 485 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing helix chain 'E' and resid 507 through 512 removed outlier: 3.689A pdb=" N ALA E 512 " --> pdb=" O ASP E 508 " (cutoff:3.500A) Processing helix chain 'E' and resid 512 through 541 removed outlier: 4.007A pdb=" N LYS E 518 " --> pdb=" O ARG E 514 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA E 530 " --> pdb=" O LYS E 526 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ALA E 533 " --> pdb=" O GLU E 529 " (cutoff:3.500A) Processing helix chain 'E' and resid 567 through 576 removed outlier: 3.623A pdb=" N GLU E 573 " --> pdb=" O VAL E 569 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE E 574 " --> pdb=" O GLU E 570 " (cutoff:3.500A) Processing helix chain 'E' and resid 577 through 579 No H-bonds generated for 'chain 'E' and resid 577 through 579' Processing helix chain 'E' and resid 585 through 595 removed outlier: 4.182A pdb=" N PHE E 591 " --> pdb=" O PRO E 587 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 607 Processing helix chain 'E' and resid 615 through 631 removed outlier: 3.524A pdb=" N ILE E 629 " --> pdb=" O ASP E 625 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU E 630 " --> pdb=" O VAL E 626 " (cutoff:3.500A) Processing helix chain 'E' and resid 633 through 638 removed outlier: 3.676A pdb=" N GLN E 637 " --> pdb=" O VAL E 633 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU E 638 " --> pdb=" O PRO E 634 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 633 through 638' Processing helix chain 'E' and resid 639 through 641 No H-bonds generated for 'chain 'E' and resid 639 through 641' Processing helix chain 'E' and resid 657 through 668 removed outlier: 4.022A pdb=" N ILE E 661 " --> pdb=" O VAL E 657 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLY E 668 " --> pdb=" O GLY E 664 " (cutoff:3.500A) Processing helix chain 'E' and resid 675 through 690 removed outlier: 3.511A pdb=" N GLN E 683 " --> pdb=" O LYS E 679 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE E 684 " --> pdb=" O SER E 680 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE E 685 " --> pdb=" O ALA E 681 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N CYS E 688 " --> pdb=" O ILE E 684 " (cutoff:3.500A) Processing helix chain 'E' and resid 717 through 732 Processing helix chain 'E' and resid 733 through 742 removed outlier: 3.789A pdb=" N VAL E 737 " --> pdb=" O ASN E 733 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU E 739 " --> pdb=" O ILE E 735 " (cutoff:3.500A) Processing helix chain 'E' and resid 750 through 766 removed outlier: 3.705A pdb=" N ALA E 761 " --> pdb=" O LEU E 757 " (cutoff:3.500A) Processing helix chain 'E' and resid 768 through 778 removed outlier: 3.942A pdb=" N GLN E 773 " --> pdb=" O SER E 769 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N LYS E 777 " --> pdb=" O GLN E 773 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU E 778 " --> pdb=" O ILE E 774 " (cutoff:3.500A) Processing helix chain 'E' and resid 794 through 798 Processing helix chain 'E' and resid 801 through 816 removed outlier: 3.735A pdb=" N GLU E 811 " --> pdb=" O LYS E 807 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL E 816 " --> pdb=" O LEU E 812 " (cutoff:3.500A) Processing helix chain 'E' and resid 828 through 840 removed outlier: 3.581A pdb=" N GLN E 833 " --> pdb=" O LEU E 829 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS E 834 " --> pdb=" O ALA E 830 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA E 835 " --> pdb=" O ARG E 831 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL E 837 " --> pdb=" O GLN E 833 " (cutoff:3.500A) Processing helix chain 'E' and resid 847 through 861 removed outlier: 4.244A pdb=" N LEU E 853 " --> pdb=" O GLU E 849 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER E 860 " --> pdb=" O ASN E 856 " (cutoff:3.500A) Processing helix chain 'E' and resid 866 through 874 removed outlier: 4.193A pdb=" N LYS E 872 " --> pdb=" O THR E 868 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLU E 873 " --> pdb=" O VAL E 869 " (cutoff:3.500A) Processing helix chain 'E' and resid 1003 through 1017 Processing helix chain 'E' and resid 1049 through 1057 Processing helix chain 'E' and resid 1068 through 1075 Processing helix chain 'E' and resid 1292 through 1295 removed outlier: 3.667A pdb=" N ASP E1295 " --> pdb=" O PRO E1292 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1292 through 1295' Processing helix chain 'F' and resid 1044 through 1059 removed outlier: 3.868A pdb=" N ASN F1049 " --> pdb=" O GLU F1045 " (cutoff:3.500A) Processing helix chain 'F' and resid 1069 through 1074 Processing helix chain 'F' and resid 1091 through 1095 Processing helix chain 'F' and resid 1096 through 1100 Processing helix chain 'F' and resid 1101 through 1109 removed outlier: 4.624A pdb=" N GLU F1107 " --> pdb=" O PRO F1103 " (cutoff:3.500A) Processing helix chain 'F' and resid 1125 through 1138 removed outlier: 3.539A pdb=" N LEU F1129 " --> pdb=" O THR F1125 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS F1131 " --> pdb=" O ASP F1127 " (cutoff:3.500A) Processing helix chain 'G' and resid 14 through 19 Processing helix chain 'G' and resid 19 through 31 removed outlier: 4.311A pdb=" N GLU G 24 " --> pdb=" O LEU G 20 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N GLU G 25 " --> pdb=" O GLU G 21 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA G 30 " --> pdb=" O LEU G 26 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL G 31 " --> pdb=" O LYS G 27 " (cutoff:3.500A) Processing helix chain 'G' and resid 35 through 48 removed outlier: 4.119A pdb=" N LEU G 39 " --> pdb=" O PRO G 35 " (cutoff:3.500A) Processing helix chain 'G' and resid 56 through 72 removed outlier: 3.603A pdb=" N ILE G 61 " --> pdb=" O VAL G 57 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE G 70 " --> pdb=" O GLN G 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 96 through 106 removed outlier: 4.321A pdb=" N HIS H 101 " --> pdb=" O TRP H 98 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU H 102 " --> pdb=" O LYS H 99 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N SER H 103 " --> pdb=" O LYS H 100 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLY H 104 " --> pdb=" O HIS H 101 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N PHE H 106 " --> pdb=" O SER H 103 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 125 removed outlier: 3.545A pdb=" N GLY H 116 " --> pdb=" O ILE H 112 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE H 117 " --> pdb=" O LYS H 113 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ALA H 119 " --> pdb=" O MET H 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 130 through 135 removed outlier: 4.083A pdb=" N PHE H 135 " --> pdb=" O PRO H 131 " (cutoff:3.500A) Processing helix chain 'H' and resid 176 through 190 removed outlier: 3.585A pdb=" N TYR H 183 " --> pdb=" O LEU H 179 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LYS H 184 " --> pdb=" O GLU H 180 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N GLU H 185 " --> pdb=" O ASN H 181 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU H 186 " --> pdb=" O ILE H 182 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N THR H 188 " --> pdb=" O LYS H 184 " (cutoff:3.500A) Processing helix chain 'H' and resid 230 through 240 removed outlier: 3.599A pdb=" N PHE H 234 " --> pdb=" O GLY H 230 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR H 235 " --> pdb=" O TRP H 231 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL H 238 " --> pdb=" O PHE H 234 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER H 240 " --> pdb=" O ASP H 236 " (cutoff:3.500A) Processing helix chain 'H' and resid 255 through 262 removed outlier: 3.634A pdb=" N LYS H 260 " --> pdb=" O SER H 256 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LYS H 261 " --> pdb=" O TYR H 257 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLY H 262 " --> pdb=" O ALA H 258 " (cutoff:3.500A) Processing helix chain 'H' and resid 292 through 297 removed outlier: 3.955A pdb=" N THR H 296 " --> pdb=" O PHE H 293 " (cutoff:3.500A) Processing helix chain 'H' and resid 298 through 303 Processing sheet with id=AA1, first strand: chain 'A' and resid 645 through 647 removed outlier: 3.572A pdb=" N VAL A 646 " --> pdb=" O VAL A 654 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL A 654 " --> pdb=" O VAL A 646 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 1080 through 1086 removed outlier: 6.198A pdb=" N GLU A1388 " --> pdb=" O PRO A1082 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N SER A1084 " --> pdb=" O LEU A1386 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASP A1381 " --> pdb=" O GLN A1372 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL A1368 " --> pdb=" O ARG A1385 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP A1356 " --> pdb=" O ILE A1369 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ASN A1371 " --> pdb=" O ILE A1354 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ILE A1354 " --> pdb=" O ASN A1371 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 1096 through 1098 removed outlier: 6.389A pdb=" N GLY A1111 " --> pdb=" O THR A1097 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU A1110 " --> pdb=" O LYS A1118 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N ALA A1129 " --> pdb=" O LEU A1119 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1140 through 1143 removed outlier: 3.791A pdb=" N LEU A1150 " --> pdb=" O TRP A1164 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N HIS A1174 " --> pdb=" O LEU A1163 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1181 through 1184 removed outlier: 3.745A pdb=" N TYR A1181 " --> pdb=" O THR A1195 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N ALA A1200 " --> pdb=" O THR A1213 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N THR A1213 " --> pdb=" O ALA A1200 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N ILE A1202 " --> pdb=" O LEU A1211 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 1242 through 1245 removed outlier: 6.645A pdb=" N LEU A1243 " --> pdb=" O ILE A1252 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN A1250 " --> pdb=" O ASP A1245 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 1265 through 1266 removed outlier: 3.509A pdb=" N HIS A1289 " --> pdb=" O ILE A1279 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1297 through 1301 removed outlier: 3.542A pdb=" N ALA A1311 " --> pdb=" O ARG A1298 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ASN A1338 " --> pdb=" O PRO A1344 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 1004 through 1008 removed outlier: 6.270A pdb=" N GLY B1031 " --> pdb=" O ASN B1005 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N PHE B1007 " --> pdb=" O LEU B1029 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N LEU B1029 " --> pdb=" O PHE B1007 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N GLY B1026 " --> pdb=" O SER B1042 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N SER B1042 " --> pdb=" O GLY B1026 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLY B1038 " --> pdb=" O PHE B1030 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ILE B1037 " --> pdb=" O ALA B 9 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 18 through 21 removed outlier: 3.679A pdb=" N LYS B 53 " --> pdb=" O ILE B 41 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 63 through 67 removed outlier: 3.603A pdb=" N VAL B 63 " --> pdb=" O LEU B 80 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ALA B 86 " --> pdb=" O HIS B 105 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N HIS B 105 " --> pdb=" O ALA B 86 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE B 88 " --> pdb=" O ARG B 103 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 121 through 124 Processing sheet with id=AB4, first strand: chain 'B' and resid 164 through 169 removed outlier: 6.591A pdb=" N VAL B 181 " --> pdb=" O ILE B 165 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N VAL B 167 " --> pdb=" O CYS B 179 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N CYS B 179 " --> pdb=" O VAL B 167 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N PHE B 169 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N THR B 177 " --> pdb=" O PHE B 169 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE B 178 " --> pdb=" O TYR B 193 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU B 194 " --> pdb=" O ASN B 203 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 218 through 222 removed outlier: 3.698A pdb=" N GLY B 228 " --> pdb=" O VAL B 222 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 237 through 240 removed outlier: 3.621A pdb=" N LEU B 246 " --> pdb=" O TYR B 239 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 258 through 263 removed outlier: 6.879A pdb=" N GLY B 274 " --> pdb=" O VAL B 259 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N HIS B 261 " --> pdb=" O LEU B 272 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N LEU B 272 " --> pdb=" O HIS B 261 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU B 273 " --> pdb=" O PHE B 281 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N ARG B 279 " --> pdb=" O ASP B 275 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N LEU B 280 " --> pdb=" O LEU B 304 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N LEU B 304 " --> pdb=" O LEU B 280 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N MET B 282 " --> pdb=" O VAL B 302 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N VAL B 302 " --> pdb=" O MET B 282 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU B 284 " --> pdb=" O LEU B 300 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LEU B 300 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLU B 286 " --> pdb=" O LYS B 298 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 313 through 318 removed outlier: 3.663A pdb=" N GLY B 325 " --> pdb=" O CYS B 313 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N VAL B 321 " --> pdb=" O LEU B 317 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N SER B 331 " --> pdb=" O THR B 352 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N THR B 352 " --> pdb=" O SER B 331 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N LEU B 333 " --> pdb=" O MET B 350 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 362 through 365 Processing sheet with id=AC1, first strand: chain 'B' and resid 400 through 402 removed outlier: 3.620A pdb=" N ILE B 701 " --> pdb=" O ALA B 400 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 427 through 428 removed outlier: 3.677A pdb=" N VAL B 435 " --> pdb=" O THR B 446 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 469 through 471 Processing sheet with id=AC4, first strand: chain 'B' and resid 500 through 503 removed outlier: 3.544A pdb=" N VAL B 508 " --> pdb=" O LEU B 519 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL B 510 " --> pdb=" O TYR B 517 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N TYR B 518 " --> pdb=" O SER B 530 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N SER B 530 " --> pdb=" O TYR B 518 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N GLN B 520 " --> pdb=" O GLN B 528 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N GLN B 528 " --> pdb=" O GLN B 520 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N HIS B 522 " --> pdb=" O LEU B 526 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N LEU B 526 " --> pdb=" O HIS B 522 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 538 through 540 removed outlier: 7.147A pdb=" N GLY B 559 " --> pdb=" O ALA B 539 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 568 through 569 Processing sheet with id=AC7, first strand: chain 'B' and resid 588 through 595 removed outlier: 4.231A pdb=" N ILE B 591 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N LEU B 603 " --> pdb=" O ILE B 591 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N MET B 593 " --> pdb=" O TYR B 601 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N TYR B 601 " --> pdb=" O MET B 593 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N CYS B 604 " --> pdb=" O PHE B 612 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N PHE B 612 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ALA B 610 " --> pdb=" O LEU B 606 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 637 through 640 removed outlier: 3.551A pdb=" N SER B 669 " --> pdb=" O VAL B 658 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU B 736 " --> pdb=" O ARG B 722 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE B 724 " --> pdb=" O GLY B 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY B 734 " --> pdb=" O ILE B 724 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU B 736 " --> pdb=" O ARG B 722 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ILE B 724 " --> pdb=" O GLY B 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY B 734 " --> pdb=" O ILE B 724 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE B 794 " --> pdb=" O PHE B 733 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN B 790 " --> pdb=" O SER B 737 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 811 through 817 removed outlier: 5.136A pdb=" N ALA B 813 " --> pdb=" O ALA B 834 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ALA B 834 " --> pdb=" O ALA B 813 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG B 847 " --> pdb=" O THR B 833 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE B 848 " --> pdb=" O GLU B 863 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLU B 863 " --> pdb=" O ILE B 848 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N VAL B 850 " --> pdb=" O VAL B 861 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 874 through 876 Processing sheet with id=AD4, first strand: chain 'B' and resid 913 through 917 removed outlier: 3.534A pdb=" N TYR B 913 " --> pdb=" O GLY B 924 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY B 924 " --> pdb=" O TYR B 913 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE B 920 " --> pdb=" O LYS B 917 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N VAL B 930 " --> pdb=" O ARG B 947 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N ARG B 947 " --> pdb=" O VAL B 930 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N LEU B 932 " --> pdb=" O ILE B 945 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE B 945 " --> pdb=" O LEU B 932 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU B 943 " --> pdb=" O ALA B 934 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ASN B 941 " --> pdb=" O LYS B 936 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 954 through 959 removed outlier: 4.187A pdb=" N ALA B 956 " --> pdb=" O ALA B 968 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ASN B 973 " --> pdb=" O GLU B 969 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N LEU B 974 " --> pdb=" O LEU B 997 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LEU B 997 " --> pdb=" O LEU B 974 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL B 976 " --> pdb=" O VAL B 995 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 148 through 150 removed outlier: 7.065A pdb=" N VAL D 148 " --> pdb=" O LEU D 210 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'E' and resid 645 through 647 removed outlier: 3.571A pdb=" N VAL E 646 " --> pdb=" O VAL E 654 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL E 654 " --> pdb=" O VAL E 646 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'E' and resid 1080 through 1086 removed outlier: 6.199A pdb=" N GLU E1388 " --> pdb=" O PRO E1082 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER E1084 " --> pdb=" O LEU E1386 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ASP E1381 " --> pdb=" O GLN E1372 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL E1368 " --> pdb=" O ARG E1385 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ASP E1356 " --> pdb=" O ILE E1369 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ASN E1371 " --> pdb=" O ILE E1354 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ILE E1354 " --> pdb=" O ASN E1371 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 1096 through 1098 removed outlier: 6.387A pdb=" N GLY E1111 " --> pdb=" O THR E1097 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU E1110 " --> pdb=" O LYS E1118 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N ALA E1129 " --> pdb=" O LEU E1119 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 1140 through 1143 removed outlier: 3.791A pdb=" N LEU E1150 " --> pdb=" O TRP E1164 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N HIS E1174 " --> pdb=" O LEU E1163 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'E' and resid 1181 through 1184 removed outlier: 3.744A pdb=" N TYR E1181 " --> pdb=" O THR E1195 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N ALA E1200 " --> pdb=" O THR E1213 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N THR E1213 " --> pdb=" O ALA E1200 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ILE E1202 " --> pdb=" O LEU E1211 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'E' and resid 1242 through 1245 removed outlier: 6.644A pdb=" N LEU E1243 " --> pdb=" O ILE E1252 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN E1250 " --> pdb=" O ASP E1245 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 1265 through 1266 removed outlier: 3.509A pdb=" N HIS E1289 " --> pdb=" O ILE E1279 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 1297 through 1301 removed outlier: 3.541A pdb=" N ALA E1311 " --> pdb=" O ARG E1298 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ASN E1338 " --> pdb=" O PRO E1344 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'F' and resid 1004 through 1008 removed outlier: 6.271A pdb=" N GLY F1031 " --> pdb=" O ASN F1005 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N PHE F1007 " --> pdb=" O LEU F1029 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N LEU F1029 " --> pdb=" O PHE F1007 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N GLY F1026 " --> pdb=" O SER F1042 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N SER F1042 " --> pdb=" O GLY F1026 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLY F1038 " --> pdb=" O PHE F1030 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N ILE F1037 " --> pdb=" O ALA F 9 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'F' and resid 18 through 21 removed outlier: 3.678A pdb=" N LYS F 53 " --> pdb=" O ILE F 41 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'F' and resid 63 through 67 removed outlier: 3.603A pdb=" N VAL F 63 " --> pdb=" O LEU F 80 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N ALA F 86 " --> pdb=" O HIS F 105 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N HIS F 105 " --> pdb=" O ALA F 86 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE F 88 " --> pdb=" O ARG F 103 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'F' and resid 121 through 124 Processing sheet with id=AF1, first strand: chain 'F' and resid 164 through 169 removed outlier: 6.592A pdb=" N VAL F 181 " --> pdb=" O ILE F 165 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N VAL F 167 " --> pdb=" O CYS F 179 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N CYS F 179 " --> pdb=" O VAL F 167 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N PHE F 169 " --> pdb=" O THR F 177 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N THR F 177 " --> pdb=" O PHE F 169 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE F 178 " --> pdb=" O TYR F 193 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU F 194 " --> pdb=" O ASN F 203 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'F' and resid 218 through 222 removed outlier: 3.699A pdb=" N GLY F 228 " --> pdb=" O VAL F 222 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'F' and resid 237 through 240 removed outlier: 3.620A pdb=" N LEU F 246 " --> pdb=" O TYR F 239 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'F' and resid 258 through 263 removed outlier: 6.879A pdb=" N GLY F 274 " --> pdb=" O VAL F 259 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N HIS F 261 " --> pdb=" O LEU F 272 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N LEU F 272 " --> pdb=" O HIS F 261 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU F 273 " --> pdb=" O PHE F 281 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N ARG F 279 " --> pdb=" O ASP F 275 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N LEU F 280 " --> pdb=" O LEU F 304 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LEU F 304 " --> pdb=" O LEU F 280 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N MET F 282 " --> pdb=" O VAL F 302 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N VAL F 302 " --> pdb=" O MET F 282 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N LEU F 284 " --> pdb=" O LEU F 300 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LEU F 300 " --> pdb=" O LEU F 284 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLU F 286 " --> pdb=" O LYS F 298 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'F' and resid 313 through 318 removed outlier: 3.663A pdb=" N GLY F 325 " --> pdb=" O CYS F 313 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N VAL F 321 " --> pdb=" O LEU F 317 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N SER F 331 " --> pdb=" O THR F 352 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N THR F 352 " --> pdb=" O SER F 331 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N LEU F 333 " --> pdb=" O MET F 350 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'F' and resid 362 through 365 Processing sheet with id=AF7, first strand: chain 'F' and resid 400 through 402 removed outlier: 3.619A pdb=" N ILE F 701 " --> pdb=" O ALA F 400 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'F' and resid 427 through 428 removed outlier: 3.677A pdb=" N VAL F 435 " --> pdb=" O THR F 446 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'F' and resid 469 through 471 Processing sheet with id=AG1, first strand: chain 'F' and resid 500 through 503 removed outlier: 3.544A pdb=" N VAL F 508 " --> pdb=" O LEU F 519 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL F 510 " --> pdb=" O TYR F 517 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR F 518 " --> pdb=" O SER F 530 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N SER F 530 " --> pdb=" O TYR F 518 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N GLN F 520 " --> pdb=" O GLN F 528 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N GLN F 528 " --> pdb=" O GLN F 520 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N HIS F 522 " --> pdb=" O LEU F 526 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LEU F 526 " --> pdb=" O HIS F 522 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'F' and resid 538 through 540 removed outlier: 7.146A pdb=" N GLY F 559 " --> pdb=" O ALA F 539 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 568 through 569 Processing sheet with id=AG4, first strand: chain 'F' and resid 588 through 595 removed outlier: 4.231A pdb=" N ILE F 591 " --> pdb=" O LEU F 603 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N LEU F 603 " --> pdb=" O ILE F 591 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N MET F 593 " --> pdb=" O TYR F 601 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N TYR F 601 " --> pdb=" O MET F 593 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N CYS F 604 " --> pdb=" O PHE F 612 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N PHE F 612 " --> pdb=" O CYS F 604 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ALA F 610 " --> pdb=" O LEU F 606 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 637 through 640 removed outlier: 3.550A pdb=" N SER F 669 " --> pdb=" O VAL F 658 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'F' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU F 736 " --> pdb=" O ARG F 722 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ILE F 724 " --> pdb=" O GLY F 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY F 734 " --> pdb=" O ILE F 724 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'F' and resid 720 through 726 removed outlier: 6.385A pdb=" N LEU F 736 " --> pdb=" O ARG F 722 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ILE F 724 " --> pdb=" O GLY F 734 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY F 734 " --> pdb=" O ILE F 724 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE F 794 " --> pdb=" O PHE F 733 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN F 790 " --> pdb=" O SER F 737 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'F' and resid 811 through 817 removed outlier: 5.135A pdb=" N ALA F 813 " --> pdb=" O ALA F 834 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ALA F 834 " --> pdb=" O ALA F 813 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG F 847 " --> pdb=" O THR F 833 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE F 848 " --> pdb=" O GLU F 863 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLU F 863 " --> pdb=" O ILE F 848 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N VAL F 850 " --> pdb=" O VAL F 861 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'F' and resid 874 through 876 Processing sheet with id=AH1, first strand: chain 'F' and resid 913 through 917 removed outlier: 3.534A pdb=" N TYR F 913 " --> pdb=" O GLY F 924 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY F 924 " --> pdb=" O TYR F 913 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE F 920 " --> pdb=" O LYS F 917 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N VAL F 930 " --> pdb=" O ARG F 947 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N ARG F 947 " --> pdb=" O VAL F 930 " (cutoff:3.500A) removed outlier: 7.466A pdb=" N LEU F 932 " --> pdb=" O ILE F 945 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE F 945 " --> pdb=" O LEU F 932 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU F 943 " --> pdb=" O ALA F 934 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN F 941 " --> pdb=" O LYS F 936 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'F' and resid 954 through 959 removed outlier: 4.187A pdb=" N ALA F 956 " --> pdb=" O ALA F 968 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASN F 973 " --> pdb=" O GLU F 969 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N LEU F 974 " --> pdb=" O LEU F 997 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LEU F 997 " --> pdb=" O LEU F 974 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL F 976 " --> pdb=" O VAL F 995 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'H' and resid 148 through 150 removed outlier: 7.066A pdb=" N VAL H 148 " --> pdb=" O LEU H 210 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH3 1188 hydrogen bonds defined for protein. 3270 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: 16.98 Time building geometry restraints manager: 15.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 12839 1.34 - 1.46: 7360 1.46 - 1.58: 20545 1.58 - 1.70: 0 1.70 - 1.82: 360 Bond restraints: 41104 Sorted by residual: bond pdb=" CA ASP E 875 " pdb=" C ASP E 875 " ideal model delta sigma weight residual 1.524 1.482 0.042 1.26e-02 6.30e+03 1.08e+01 bond pdb=" CA ASP A 875 " pdb=" C ASP A 875 " ideal model delta sigma weight residual 1.524 1.482 0.041 1.26e-02 6.30e+03 1.07e+01 bond pdb=" C LEU A 876 " pdb=" O LEU A 876 " ideal model delta sigma weight residual 1.246 1.216 0.030 9.20e-03 1.18e+04 1.04e+01 bond pdb=" C LEU E 876 " pdb=" O LEU E 876 " ideal model delta sigma weight residual 1.246 1.217 0.029 9.20e-03 1.18e+04 1.01e+01 bond pdb=" N LEU A 876 " pdb=" CA LEU A 876 " ideal model delta sigma weight residual 1.463 1.428 0.035 1.22e-02 6.72e+03 8.08e+00 ... (remaining 41099 not shown) Histogram of bond angle deviations from ideal: 99.04 - 106.06: 924 106.06 - 113.08: 22196 113.08 - 120.10: 15010 120.10 - 127.12: 17073 127.12 - 134.14: 481 Bond angle restraints: 55684 Sorted by residual: angle pdb=" C LEU E 876 " pdb=" N PRO E 877 " pdb=" CA PRO E 877 " ideal model delta sigma weight residual 119.05 126.47 -7.42 1.11e+00 8.12e-01 4.47e+01 angle pdb=" C LEU A 876 " pdb=" N PRO A 877 " pdb=" CA PRO A 877 " ideal model delta sigma weight residual 119.05 126.43 -7.38 1.11e+00 8.12e-01 4.42e+01 angle pdb=" C THR A 825 " pdb=" N ASP A 826 " pdb=" CA ASP A 826 " ideal model delta sigma weight residual 122.82 129.30 -6.48 1.42e+00 4.96e-01 2.08e+01 angle pdb=" C THR E 825 " pdb=" N ASP E 826 " pdb=" CA ASP E 826 " ideal model delta sigma weight residual 122.82 129.30 -6.48 1.42e+00 4.96e-01 2.08e+01 angle pdb=" N GLU B 224 " pdb=" CA GLU B 224 " pdb=" C GLU B 224 " ideal model delta sigma weight residual 109.81 119.77 -9.96 2.21e+00 2.05e-01 2.03e+01 ... (remaining 55679 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.04: 23682 16.04 - 32.09: 862 32.09 - 48.13: 212 48.13 - 64.17: 8 64.17 - 80.22: 12 Dihedral angle restraints: 24776 sinusoidal: 10020 harmonic: 14756 Sorted by residual: dihedral pdb=" CA ARG B 589 " pdb=" C ARG B 589 " pdb=" N SER B 590 " pdb=" CA SER B 590 " ideal model delta harmonic sigma weight residual 180.00 -129.66 -50.34 0 5.00e+00 4.00e-02 1.01e+02 dihedral pdb=" CA ARG F 589 " pdb=" C ARG F 589 " pdb=" N SER F 590 " pdb=" CA SER F 590 " ideal model delta harmonic sigma weight residual 180.00 -129.69 -50.31 0 5.00e+00 4.00e-02 1.01e+02 dihedral pdb=" CA PRO A1061 " pdb=" C PRO A1061 " pdb=" N LYS A1062 " pdb=" CA LYS A1062 " ideal model delta harmonic sigma weight residual -180.00 -146.44 -33.56 0 5.00e+00 4.00e-02 4.50e+01 ... (remaining 24773 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 4479 0.053 - 0.105: 1398 0.105 - 0.158: 375 0.158 - 0.210: 38 0.210 - 0.263: 4 Chirality restraints: 6294 Sorted by residual: chirality pdb=" CB VAL D 169 " pdb=" CA VAL D 169 " pdb=" CG1 VAL D 169 " pdb=" CG2 VAL D 169 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.72e+00 chirality pdb=" CB VAL H 169 " pdb=" CA VAL H 169 " pdb=" CG1 VAL H 169 " pdb=" CG2 VAL H 169 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.71e+00 chirality pdb=" CA ASP A 826 " pdb=" N ASP A 826 " pdb=" C ASP A 826 " pdb=" CB ASP A 826 " both_signs ideal model delta sigma weight residual False 2.51 2.29 0.22 2.00e-01 2.50e+01 1.22e+00 ... (remaining 6291 not shown) Planarity restraints: 7182 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARG B 928 " 0.013 2.00e-02 2.50e+03 2.61e-02 6.84e+00 pdb=" C ARG B 928 " -0.045 2.00e-02 2.50e+03 pdb=" O ARG B 928 " 0.017 2.00e-02 2.50e+03 pdb=" N SER B 929 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG F 928 " 0.013 2.00e-02 2.50e+03 2.60e-02 6.75e+00 pdb=" C ARG F 928 " -0.045 2.00e-02 2.50e+03 pdb=" O ARG F 928 " 0.017 2.00e-02 2.50e+03 pdb=" N SER F 929 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP A 66 " -0.042 5.00e-02 4.00e+02 6.34e-02 6.43e+00 pdb=" N PRO A 67 " 0.110 5.00e-02 4.00e+02 pdb=" CA PRO A 67 " -0.033 5.00e-02 4.00e+02 pdb=" CD PRO A 67 " -0.035 5.00e-02 4.00e+02 ... (remaining 7179 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 9968 2.79 - 3.32: 34762 3.32 - 3.85: 64525 3.85 - 4.37: 75094 4.37 - 4.90: 126654 Nonbonded interactions: 311003 Sorted by model distance: nonbonded pdb=" OG SER B 428 " pdb=" O THR B 457 " model vdw 2.268 2.440 nonbonded pdb=" OG SER F 428 " pdb=" O THR F 457 " model vdw 2.269 2.440 nonbonded pdb=" OG1 THR A1277 " pdb=" O VAL A1291 " model vdw 2.274 2.440 nonbonded pdb=" OG1 THR E1277 " pdb=" O VAL E1291 " model vdw 2.274 2.440 nonbonded pdb=" OE1 GLU A1272 " pdb=" OH TYR A1342 " model vdw 2.275 2.440 ... (remaining 310998 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' } ncs_group { reference = chain 'B' selection = chain 'F' } ncs_group { reference = chain 'C' selection = chain 'G' } ncs_group { reference = chain 'D' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.320 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: 0.030 Extract box with map and model: 8.710 Check model and map are aligned: 0.580 Set scattering table: 0.320 Process input model: 99.000 Find NCS groups from input model: 2.760 Set up NCS constraints: 0.260 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: 0.010 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 115.700 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6814 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 : 0.005 0.107 41104 Z= 0.336 Angle : 0.864 12.220 55684 Z= 0.472 Chirality : 0.054 0.263 6294 Planarity : 0.007 0.063 7182 Dihedral : 9.605 80.217 15224 Min Nonbonded Distance : 2.268 Molprobity Statistics. All-atom Clashscore : 5.66 Ramachandran Plot: Outliers : 0.04 % Allowed : 9.00 % Favored : 90.96 % Rotamer: Outliers : 0.09 % Allowed : 1.50 % Favored : 98.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % 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: -4.75 (0.10), residues: 5044 helix: -4.13 (0.07), residues: 1240 sheet: -2.36 (0.15), residues: 1098 loop : -3.04 (0.10), residues: 2706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.003 TRP B 953 HIS 0.015 0.002 HIS E1174 PHE 0.039 0.003 PHE F 226 TYR 0.020 0.002 TYR A 419 ARG 0.011 0.001 ARG A1087 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1436 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1432 time to evaluate : 4.353 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: A 1 MET cc_start: 0.5678 (mpt) cc_final: 0.5462 (mpt) REVERT: A 77 ILE cc_start: 0.7922 (mt) cc_final: 0.7603 (mp) REVERT: A 113 MET cc_start: 0.6062 (ttp) cc_final: 0.5838 (ttp) REVERT: A 155 MET cc_start: 0.6486 (mmp) cc_final: 0.6046 (mmp) REVERT: A 168 ASN cc_start: 0.8629 (m-40) cc_final: 0.8148 (m-40) REVERT: A 170 GLN cc_start: 0.8002 (mt0) cc_final: 0.7686 (tt0) REVERT: A 171 LEU cc_start: 0.8033 (tp) cc_final: 0.7756 (tp) REVERT: A 176 LEU cc_start: 0.8570 (mt) cc_final: 0.8311 (mt) REVERT: A 181 GLU cc_start: 0.8441 (mt-10) cc_final: 0.7650 (pt0) REVERT: A 185 GLN cc_start: 0.8143 (mt0) cc_final: 0.7733 (mm-40) REVERT: A 325 ILE cc_start: 0.8503 (tt) cc_final: 0.8079 (tp) REVERT: A 328 ARG cc_start: 0.8091 (ttm170) cc_final: 0.7835 (ttt-90) REVERT: A 330 ILE cc_start: 0.8329 (mt) cc_final: 0.7923 (tp) REVERT: A 331 LEU cc_start: 0.8232 (mt) cc_final: 0.7873 (mt) REVERT: A 344 LEU cc_start: 0.8156 (tp) cc_final: 0.7903 (tp) REVERT: A 347 PHE cc_start: 0.8185 (m-10) cc_final: 0.7720 (m-80) REVERT: A 348 MET cc_start: 0.6902 (mtp) cc_final: 0.6561 (mtp) REVERT: A 354 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7409 (pt0) REVERT: A 357 MET cc_start: 0.7042 (mtt) cc_final: 0.6596 (mtt) REVERT: A 369 LEU cc_start: 0.8032 (tp) cc_final: 0.7654 (tp) REVERT: A 376 LYS cc_start: 0.8276 (tttt) cc_final: 0.7758 (mtmm) REVERT: A 382 LEU cc_start: 0.8380 (mt) cc_final: 0.8130 (mm) REVERT: A 386 LYS cc_start: 0.8462 (tttt) cc_final: 0.8237 (ttmt) REVERT: A 401 LEU cc_start: 0.8063 (mt) cc_final: 0.7653 (mt) REVERT: A 427 MET cc_start: 0.7613 (mmm) cc_final: 0.7033 (mmm) REVERT: A 428 GLU cc_start: 0.7127 (tt0) cc_final: 0.6882 (tt0) REVERT: A 450 GLU cc_start: 0.6871 (tp30) cc_final: 0.6345 (tp30) REVERT: A 462 MET cc_start: 0.7306 (mmm) cc_final: 0.7037 (mmm) REVERT: A 476 LEU cc_start: 0.8635 (mt) cc_final: 0.8430 (mt) REVERT: A 484 ARG cc_start: 0.7440 (ttm110) cc_final: 0.6817 (ttm110) REVERT: A 489 LEU cc_start: 0.8769 (tt) cc_final: 0.8410 (tp) REVERT: A 493 LEU cc_start: 0.8195 (mt) cc_final: 0.7667 (mt) REVERT: A 494 GLU cc_start: 0.6809 (mp0) cc_final: 0.6397 (mp0) REVERT: A 515 GLN cc_start: 0.8185 (tt0) cc_final: 0.7568 (tp40) REVERT: A 525 ARG cc_start: 0.7445 (ttt180) cc_final: 0.7244 (ttt90) REVERT: A 534 ILE cc_start: 0.8556 (mt) cc_final: 0.8211 (tt) REVERT: A 535 LYS cc_start: 0.8026 (mmmt) cc_final: 0.7721 (tppt) REVERT: A 537 GLU cc_start: 0.7049 (mt-10) cc_final: 0.6441 (mt-10) REVERT: A 571 MET cc_start: 0.7348 (tpp) cc_final: 0.6491 (tpp) REVERT: A 589 GLU cc_start: 0.7077 (mm-30) cc_final: 0.6837 (mm-30) REVERT: A 594 LEU cc_start: 0.8291 (mt) cc_final: 0.8076 (mt) REVERT: A 599 LEU cc_start: 0.7897 (tp) cc_final: 0.7304 (tt) REVERT: A 622 PHE cc_start: 0.7917 (m-80) cc_final: 0.7495 (m-10) REVERT: A 635 LYS cc_start: 0.8382 (mtmt) cc_final: 0.7883 (ttmm) REVERT: A 638 LEU cc_start: 0.8329 (mt) cc_final: 0.7868 (mp) REVERT: A 659 ILE cc_start: 0.8788 (mm) cc_final: 0.8506 (mt) REVERT: A 680 SER cc_start: 0.8746 (m) cc_final: 0.8500 (t) REVERT: A 683 GLN cc_start: 0.8301 (mm-40) cc_final: 0.7839 (mm-40) REVERT: A 720 HIS cc_start: 0.6645 (t70) cc_final: 0.6360 (t70) REVERT: A 724 LYS cc_start: 0.8438 (tttt) cc_final: 0.8033 (ttpt) REVERT: A 743 SER cc_start: 0.8218 (m) cc_final: 0.7831 (p) REVERT: A 759 CYS cc_start: 0.8478 (t) cc_final: 0.7998 (t) REVERT: A 760 LYS cc_start: 0.8819 (tttt) cc_final: 0.8112 (tttm) REVERT: A 767 ARG cc_start: 0.7713 (mtm-85) cc_final: 0.7349 (mtp180) REVERT: A 773 GLN cc_start: 0.7117 (tm-30) cc_final: 0.6652 (tp40) REVERT: A 775 ILE cc_start: 0.8710 (tt) cc_final: 0.8356 (mt) REVERT: A 777 LYS cc_start: 0.8226 (mmtt) cc_final: 0.7846 (mmmt) REVERT: A 787 GLN cc_start: 0.7831 (mm-40) cc_final: 0.7534 (mm-40) REVERT: A 804 LYS cc_start: 0.7835 (pttp) cc_final: 0.7555 (pttp) REVERT: A 807 LYS cc_start: 0.8065 (mttt) cc_final: 0.7734 (mttt) REVERT: A 808 TYR cc_start: 0.7897 (m-80) cc_final: 0.7586 (m-80) REVERT: A 811 GLU cc_start: 0.7714 (tt0) cc_final: 0.7380 (tp30) REVERT: A 855 ARG cc_start: 0.7900 (ttp80) cc_final: 0.7459 (ttp-170) REVERT: A 868 THR cc_start: 0.8207 (p) cc_final: 0.7832 (t) REVERT: A 872 LYS cc_start: 0.8486 (tptp) cc_final: 0.7904 (tptp) REVERT: A 1005 ASP cc_start: 0.7594 (m-30) cc_final: 0.7112 (m-30) REVERT: A 1008 ILE cc_start: 0.8037 (mm) cc_final: 0.7809 (mm) REVERT: A 1014 GLU cc_start: 0.7271 (mm-30) cc_final: 0.6939 (mm-30) REVERT: A 1039 GLU cc_start: 0.7243 (pt0) cc_final: 0.6934 (pt0) REVERT: A 1044 ARG cc_start: 0.7458 (mtp85) cc_final: 0.7170 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8222 (tt0) cc_final: 0.8001 (tt0) REVERT: A 1056 ARG cc_start: 0.8110 (ttm-80) cc_final: 0.7690 (tpt-90) REVERT: A 1071 PHE cc_start: 0.8068 (m-80) cc_final: 0.7599 (m-80) REVERT: A 1179 ASP cc_start: 0.7203 (m-30) cc_final: 0.6393 (m-30) REVERT: A 1192 VAL cc_start: 0.8290 (t) cc_final: 0.8083 (p) REVERT: A 1196 LYS cc_start: 0.7917 (pttt) cc_final: 0.7624 (pttt) REVERT: A 1205 ILE cc_start: 0.8274 (mt) cc_final: 0.8041 (mm) REVERT: A 1210 LYS cc_start: 0.6541 (mttt) cc_final: 0.5559 (mttp) REVERT: A 1219 LEU cc_start: 0.8118 (tp) cc_final: 0.7425 (tp) REVERT: A 1235 ASP cc_start: 0.7555 (m-30) cc_final: 0.7340 (m-30) REVERT: A 1277 THR cc_start: 0.8377 (t) cc_final: 0.8127 (t) REVERT: A 1290 THR cc_start: 0.7844 (m) cc_final: 0.7498 (p) REVERT: A 1294 LEU cc_start: 0.8192 (mt) cc_final: 0.7846 (mt) REVERT: A 1352 ARG cc_start: 0.7519 (mmt-90) cc_final: 0.7141 (mmt-90) REVERT: A 1364 CYS cc_start: 0.7888 (m) cc_final: 0.7390 (t) REVERT: A 1365 TYR cc_start: 0.8506 (m-80) cc_final: 0.8193 (m-80) REVERT: A 1380 MET cc_start: 0.6078 (mtp) cc_final: 0.5378 (mtp) REVERT: A 1391 ARG cc_start: 0.7238 (ttt180) cc_final: 0.6928 (ttt180) REVERT: A 1392 GLN cc_start: 0.7855 (mt0) cc_final: 0.7635 (mt0) REVERT: B 19 VAL cc_start: 0.7618 (t) cc_final: 0.7274 (p) REVERT: B 33 ILE cc_start: 0.8521 (mt) cc_final: 0.8280 (mm) REVERT: B 58 TYR cc_start: 0.7290 (m-10) cc_final: 0.7075 (m-80) REVERT: B 63 VAL cc_start: 0.8427 (t) cc_final: 0.8088 (m) REVERT: B 68 ARG cc_start: 0.7873 (ttm110) cc_final: 0.7570 (ttp80) REVERT: B 85 ASN cc_start: 0.7937 (t0) cc_final: 0.7650 (t0) REVERT: B 90 GLU cc_start: 0.7427 (tt0) cc_final: 0.6994 (pt0) REVERT: B 92 LYS cc_start: 0.8196 (tttt) cc_final: 0.7889 (tttt) REVERT: B 99 ASP cc_start: 0.7244 (t0) cc_final: 0.7040 (t0) REVERT: B 129 ARG cc_start: 0.7836 (mmt180) cc_final: 0.7582 (mtt-85) REVERT: B 157 ILE cc_start: 0.8055 (mt) cc_final: 0.7784 (mm) REVERT: B 158 ARG cc_start: 0.7996 (ttt90) cc_final: 0.7501 (ttt-90) REVERT: B 171 TYR cc_start: 0.7767 (m-80) cc_final: 0.7319 (m-80) REVERT: B 180 PHE cc_start: 0.7356 (m-10) cc_final: 0.7092 (m-10) REVERT: B 188 ARG cc_start: 0.7052 (ptm160) cc_final: 0.6624 (ptm160) REVERT: B 196 SER cc_start: 0.8151 (t) cc_final: 0.7838 (p) REVERT: B 197 LEU cc_start: 0.8709 (mt) cc_final: 0.8477 (mt) REVERT: B 200 LYS cc_start: 0.8115 (mttt) cc_final: 0.7847 (mttt) REVERT: B 215 GLU cc_start: 0.7122 (mm-30) cc_final: 0.6744 (mt-10) REVERT: B 218 MET cc_start: 0.7630 (ptp) cc_final: 0.7428 (ptp) REVERT: B 234 GLN cc_start: 0.7036 (tp40) cc_final: 0.6367 (tp40) REVERT: B 248 ILE cc_start: 0.7870 (pt) cc_final: 0.7669 (pt) REVERT: B 252 ILE cc_start: 0.8427 (mm) cc_final: 0.8180 (tp) REVERT: B 260 CYS cc_start: 0.7801 (p) cc_final: 0.7297 (p) REVERT: B 263 ARG cc_start: 0.7685 (ttp-170) cc_final: 0.7298 (ttp-170) REVERT: B 265 ASP cc_start: 0.7565 (m-30) cc_final: 0.6080 (m-30) REVERT: B 270 ARG cc_start: 0.7878 (mtm180) cc_final: 0.6947 (mtm-85) REVERT: B 281 PHE cc_start: 0.8077 (m-10) cc_final: 0.7777 (m-80) REVERT: B 283 LEU cc_start: 0.8184 (tp) cc_final: 0.7755 (tp) REVERT: B 284 LEU cc_start: 0.8025 (mp) cc_final: 0.7640 (mt) REVERT: B 291 MET cc_start: 0.5209 (mtt) cc_final: 0.4687 (tmm) REVERT: B 299 ASP cc_start: 0.7305 (t0) cc_final: 0.6973 (t0) REVERT: B 301 ARG cc_start: 0.7538 (mtt180) cc_final: 0.6480 (ttm-80) REVERT: B 312 GLU cc_start: 0.7014 (mp0) cc_final: 0.6481 (mp0) REVERT: B 314 LEU cc_start: 0.8012 (tp) cc_final: 0.7672 (tp) REVERT: B 319 ASN cc_start: 0.7832 (m-40) cc_final: 0.7552 (t0) REVERT: B 328 LEU cc_start: 0.7805 (mt) cc_final: 0.7485 (mt) REVERT: B 330 ASP cc_start: 0.6536 (m-30) cc_final: 0.6176 (m-30) REVERT: B 335 LYS cc_start: 0.7711 (tttt) cc_final: 0.7485 (ttpp) REVERT: B 354 THR cc_start: 0.8292 (m) cc_final: 0.8091 (t) REVERT: B 369 ARG cc_start: 0.7942 (mtt180) cc_final: 0.7691 (mtt180) REVERT: B 384 GLU cc_start: 0.7245 (mm-30) cc_final: 0.6969 (mm-30) REVERT: B 391 ARG cc_start: 0.6394 (mtm180) cc_final: 0.6035 (mtm180) REVERT: B 723 LYS cc_start: 0.7716 (mttp) cc_final: 0.7466 (mttp) REVERT: B 739 ARG cc_start: 0.7025 (ttp-110) cc_final: 0.6725 (mtp-110) REVERT: B 761 LEU cc_start: 0.8342 (mt) cc_final: 0.8045 (mt) REVERT: B 792 LEU cc_start: 0.8425 (mt) cc_final: 0.8153 (mt) REVERT: B 794 ILE cc_start: 0.8344 (mt) cc_final: 0.7959 (mm) REVERT: B 795 ASP cc_start: 0.7511 (t0) cc_final: 0.7179 (t70) REVERT: B 800 GLU cc_start: 0.7580 (tt0) cc_final: 0.7236 (tt0) REVERT: B 808 LEU cc_start: 0.8253 (mt) cc_final: 0.8029 (mt) REVERT: B 824 ASP cc_start: 0.8246 (t0) cc_final: 0.7627 (t0) REVERT: B 828 TYR cc_start: 0.7902 (m-80) cc_final: 0.7479 (m-80) REVERT: B 831 VAL cc_start: 0.8544 (t) cc_final: 0.8316 (p) REVERT: B 837 TYR cc_start: 0.8253 (m-80) cc_final: 0.7955 (m-80) REVERT: B 844 LYS cc_start: 0.8186 (mttt) cc_final: 0.7965 (mttt) REVERT: B 847 ARG cc_start: 0.7912 (ptt180) cc_final: 0.7704 (ptm-80) REVERT: B 848 ILE cc_start: 0.8617 (mt) cc_final: 0.8391 (mp) REVERT: B 864 LYS cc_start: 0.8343 (tttp) cc_final: 0.7492 (tttp) REVERT: B 872 SER cc_start: 0.8860 (t) cc_final: 0.8296 (m) REVERT: B 879 LYS cc_start: 0.7281 (mmtm) cc_final: 0.6861 (mmtm) REVERT: B 891 TYR cc_start: 0.7562 (m-10) cc_final: 0.7087 (m-10) REVERT: B 897 LYS cc_start: 0.8390 (mtmt) cc_final: 0.7972 (mtmt) REVERT: B 898 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7120 (mt-10) REVERT: B 899 LEU cc_start: 0.7733 (mt) cc_final: 0.7348 (mt) REVERT: B 910 MET cc_start: 0.6671 (tpp) cc_final: 0.6246 (tpp) REVERT: B 936 LYS cc_start: 0.8003 (mmtt) cc_final: 0.7633 (mmtp) REVERT: B 942 PHE cc_start: 0.7926 (m-80) cc_final: 0.7614 (m-80) REVERT: B 943 GLU cc_start: 0.7482 (tt0) cc_final: 0.7134 (tm-30) REVERT: B 944 GLU cc_start: 0.7317 (mt-10) cc_final: 0.7043 (mt-10) REVERT: B 993 GLN cc_start: 0.7962 (mm-40) cc_final: 0.7666 (mm-40) REVERT: B 1048 TYR cc_start: 0.8522 (t80) cc_final: 0.8126 (t80) REVERT: B 1049 ASN cc_start: 0.8427 (m-40) cc_final: 0.8206 (m110) REVERT: B 1050 LEU cc_start: 0.8702 (tp) cc_final: 0.7628 (tp) REVERT: B 1054 MET cc_start: 0.7894 (mtp) cc_final: 0.7414 (mtp) REVERT: B 1058 LEU cc_start: 0.8546 (mt) cc_final: 0.8328 (tp) REVERT: B 1063 LYS cc_start: 0.8708 (mmtt) cc_final: 0.8322 (mmtt) REVERT: B 1067 LYS cc_start: 0.8529 (mttt) cc_final: 0.8246 (mtpt) REVERT: B 1074 ARG cc_start: 0.8319 (mmt180) cc_final: 0.7488 (mmt180) REVERT: B 1097 PHE cc_start: 0.7876 (t80) cc_final: 0.7637 (t80) REVERT: B 1128 ASP cc_start: 0.7603 (m-30) cc_final: 0.7306 (t0) REVERT: B 1131 LYS cc_start: 0.8707 (tttt) cc_final: 0.8138 (tttt) REVERT: B 1135 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7267 (tm-30) REVERT: B 1136 LEU cc_start: 0.8632 (mt) cc_final: 0.8352 (mt) REVERT: B 1138 ARG cc_start: 0.7968 (mtp180) cc_final: 0.7768 (mtp180) REVERT: C 8 GLN cc_start: 0.7471 (mt0) cc_final: 0.7108 (mt0) REVERT: C 19 THR cc_start: 0.9007 (m) cc_final: 0.8724 (p) REVERT: C 23 LEU cc_start: 0.8622 (tp) cc_final: 0.8291 (tp) REVERT: C 27 LYS cc_start: 0.7845 (mtmt) cc_final: 0.7613 (mtmt) REVERT: C 50 TYR cc_start: 0.6309 (m-80) cc_final: 0.6057 (m-80) REVERT: C 58 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7367 (mt-10) REVERT: C 62 ARG cc_start: 0.8035 (mmm-85) cc_final: 0.7259 (mmm-85) REVERT: C 66 GLN cc_start: 0.8114 (mt0) cc_final: 0.7437 (mt0) REVERT: E 1 MET cc_start: 0.5803 (mpt) cc_final: 0.5519 (mpt) REVERT: E 77 ILE cc_start: 0.7956 (mt) cc_final: 0.7742 (mm) REVERT: E 101 LEU cc_start: 0.8870 (tp) cc_final: 0.8647 (tp) REVERT: E 155 MET cc_start: 0.6619 (mmp) cc_final: 0.6177 (mmp) REVERT: E 168 ASN cc_start: 0.8684 (m-40) cc_final: 0.8271 (m-40) REVERT: E 170 GLN cc_start: 0.8075 (mt0) cc_final: 0.7703 (tt0) REVERT: E 174 ILE cc_start: 0.7667 (OUTLIER) cc_final: 0.7439 (mp) REVERT: E 176 LEU cc_start: 0.8610 (mt) cc_final: 0.8397 (mt) REVERT: E 177 ARG cc_start: 0.7996 (mmt90) cc_final: 0.7448 (ttm-80) REVERT: E 180 ARG cc_start: 0.7928 (ttm-80) cc_final: 0.7369 (tpp80) REVERT: E 181 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8046 (pt0) REVERT: E 325 ILE cc_start: 0.8536 (tt) cc_final: 0.8167 (mp) REVERT: E 331 LEU cc_start: 0.8204 (mt) cc_final: 0.7983 (mt) REVERT: E 347 PHE cc_start: 0.8158 (m-10) cc_final: 0.7722 (m-80) REVERT: E 348 MET cc_start: 0.6734 (mtp) cc_final: 0.6394 (mtp) REVERT: E 354 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7991 (pt0) REVERT: E 356 MET cc_start: 0.8579 (mmm) cc_final: 0.8220 (mpp) REVERT: E 376 LYS cc_start: 0.8290 (tttt) cc_final: 0.7858 (mttm) REVERT: E 377 HIS cc_start: 0.8343 (t-170) cc_final: 0.8052 (t70) REVERT: E 382 LEU cc_start: 0.8353 (mt) cc_final: 0.8102 (mm) REVERT: E 386 LYS cc_start: 0.8475 (tttt) cc_final: 0.8142 (ttmt) REVERT: E 401 LEU cc_start: 0.7987 (mt) cc_final: 0.7764 (mt) REVERT: E 427 MET cc_start: 0.7735 (mmm) cc_final: 0.7213 (mmm) REVERT: E 428 GLU cc_start: 0.7166 (tt0) cc_final: 0.6603 (tt0) REVERT: E 450 GLU cc_start: 0.6968 (tp30) cc_final: 0.6272 (tp30) REVERT: E 461 THR cc_start: 0.7507 (m) cc_final: 0.6415 (p) REVERT: E 466 ILE cc_start: 0.8709 (mt) cc_final: 0.8452 (mm) REVERT: E 475 GLU cc_start: 0.7578 (tt0) cc_final: 0.7327 (tt0) REVERT: E 476 LEU cc_start: 0.8593 (mt) cc_final: 0.8387 (mt) REVERT: E 484 ARG cc_start: 0.7431 (ttm110) cc_final: 0.6794 (ttm110) REVERT: E 485 ARG cc_start: 0.7710 (mmt90) cc_final: 0.7426 (mmm-85) REVERT: E 486 LEU cc_start: 0.8390 (tt) cc_final: 0.8135 (tp) REVERT: E 489 LEU cc_start: 0.8790 (tt) cc_final: 0.8562 (tp) REVERT: E 493 LEU cc_start: 0.8022 (mt) cc_final: 0.7530 (mt) REVERT: E 494 GLU cc_start: 0.6830 (mp0) cc_final: 0.6451 (mp0) REVERT: E 515 GLN cc_start: 0.8058 (tt0) cc_final: 0.7445 (tp40) REVERT: E 525 ARG cc_start: 0.7341 (ttt180) cc_final: 0.6763 (ttt90) REVERT: E 534 ILE cc_start: 0.8472 (mt) cc_final: 0.8171 (tt) REVERT: E 537 GLU cc_start: 0.7091 (mt-10) cc_final: 0.6527 (mt-10) REVERT: E 571 MET cc_start: 0.7319 (tpp) cc_final: 0.6416 (tpp) REVERT: E 585 TRP cc_start: 0.8109 (m-10) cc_final: 0.7653 (m-10) REVERT: E 589 GLU cc_start: 0.7252 (mm-30) cc_final: 0.6774 (mp0) REVERT: E 594 LEU cc_start: 0.8112 (mt) cc_final: 0.7908 (mt) REVERT: E 599 LEU cc_start: 0.7896 (tp) cc_final: 0.7192 (tt) REVERT: E 622 PHE cc_start: 0.7792 (m-80) cc_final: 0.7350 (m-10) REVERT: E 625 ASP cc_start: 0.7472 (m-30) cc_final: 0.7190 (m-30) REVERT: E 629 ILE cc_start: 0.8641 (mt) cc_final: 0.8368 (mm) REVERT: E 635 LYS cc_start: 0.8305 (mtmt) cc_final: 0.7964 (ttpt) REVERT: E 638 LEU cc_start: 0.8451 (mt) cc_final: 0.7935 (mp) REVERT: E 657 VAL cc_start: 0.8322 (m) cc_final: 0.8101 (p) REVERT: E 663 LEU cc_start: 0.8654 (mt) cc_final: 0.8441 (mt) REVERT: E 667 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7400 (mt-10) REVERT: E 676 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7158 (mm-30) REVERT: E 679 LYS cc_start: 0.8746 (mtmt) cc_final: 0.8433 (mtpp) REVERT: E 680 SER cc_start: 0.8706 (m) cc_final: 0.8408 (t) REVERT: E 683 GLN cc_start: 0.8302 (mm-40) cc_final: 0.8040 (mm-40) REVERT: E 724 LYS cc_start: 0.8425 (tttt) cc_final: 0.8220 (ttpt) REVERT: E 735 ILE cc_start: 0.8924 (tp) cc_final: 0.8677 (mp) REVERT: E 743 SER cc_start: 0.8318 (m) cc_final: 0.7842 (p) REVERT: E 753 GLN cc_start: 0.8016 (mt0) cc_final: 0.7710 (mt0) REVERT: E 759 CYS cc_start: 0.8534 (t) cc_final: 0.8098 (t) REVERT: E 760 LYS cc_start: 0.8807 (tttt) cc_final: 0.8057 (tttm) REVERT: E 767 ARG cc_start: 0.7745 (mtm-85) cc_final: 0.7458 (mtp180) REVERT: E 773 GLN cc_start: 0.7108 (tm-30) cc_final: 0.6766 (tp40) REVERT: E 775 ILE cc_start: 0.8682 (tt) cc_final: 0.8293 (mt) REVERT: E 777 LYS cc_start: 0.8267 (mmtt) cc_final: 0.7952 (mmmt) REVERT: E 787 GLN cc_start: 0.7911 (mm-40) cc_final: 0.7565 (mm-40) REVERT: E 807 LYS cc_start: 0.8048 (mttt) cc_final: 0.7678 (ttpt) REVERT: E 808 TYR cc_start: 0.7989 (m-80) cc_final: 0.7258 (m-80) REVERT: E 811 GLU cc_start: 0.7736 (tt0) cc_final: 0.7362 (tp30) REVERT: E 842 ARG cc_start: 0.7233 (mmt90) cc_final: 0.6764 (tpp80) REVERT: E 872 LYS cc_start: 0.8517 (tptp) cc_final: 0.8067 (tptp) REVERT: E 1005 ASP cc_start: 0.7518 (m-30) cc_final: 0.7048 (m-30) REVERT: E 1014 GLU cc_start: 0.7218 (mm-30) cc_final: 0.6858 (mm-30) REVERT: E 1039 GLU cc_start: 0.7223 (pt0) cc_final: 0.6889 (pt0) REVERT: E 1044 ARG cc_start: 0.7477 (mtp85) cc_final: 0.7180 (mmm-85) REVERT: E 1056 ARG cc_start: 0.8064 (ttm-80) cc_final: 0.7661 (ttt90) REVERT: E 1071 PHE cc_start: 0.8067 (m-80) cc_final: 0.7621 (m-80) REVERT: E 1121 ASN cc_start: 0.7269 (t0) cc_final: 0.7030 (t0) REVERT: E 1127 GLU cc_start: 0.7177 (tt0) cc_final: 0.6966 (tm-30) REVERT: E 1179 ASP cc_start: 0.7355 (m-30) cc_final: 0.6575 (m-30) REVERT: E 1196 LYS cc_start: 0.7881 (pttt) cc_final: 0.7657 (pttt) REVERT: E 1219 LEU cc_start: 0.8274 (tp) cc_final: 0.7516 (tp) REVERT: E 1271 LEU cc_start: 0.8201 (mt) cc_final: 0.7926 (mt) REVERT: E 1290 THR cc_start: 0.7987 (m) cc_final: 0.7719 (p) REVERT: E 1294 LEU cc_start: 0.8131 (mt) cc_final: 0.7855 (mt) REVERT: E 1298 ARG cc_start: 0.6999 (ttp-110) cc_final: 0.6695 (ttp-110) REVERT: E 1351 LYS cc_start: 0.8152 (mmtt) cc_final: 0.7735 (mmtt) REVERT: E 1352 ARG cc_start: 0.7388 (mmt-90) cc_final: 0.7005 (mmt-90) REVERT: E 1354 ILE cc_start: 0.7476 (mm) cc_final: 0.7246 (mm) REVERT: E 1360 ASP cc_start: 0.7434 (m-30) cc_final: 0.6938 (m-30) REVERT: E 1364 CYS cc_start: 0.7787 (m) cc_final: 0.7095 (t) REVERT: E 1365 TYR cc_start: 0.8408 (m-80) cc_final: 0.7926 (m-80) REVERT: E 1380 MET cc_start: 0.6057 (mtp) cc_final: 0.5747 (mtp) REVERT: E 1391 ARG cc_start: 0.7201 (ttt180) cc_final: 0.6823 (ttt180) REVERT: E 1392 GLN cc_start: 0.7728 (mt0) cc_final: 0.7422 (mm-40) REVERT: F 11 LYS cc_start: 0.7975 (mtpt) cc_final: 0.7767 (mtpt) REVERT: F 33 ILE cc_start: 0.8471 (mt) cc_final: 0.8248 (mm) REVERT: F 60 LYS cc_start: 0.7480 (mttt) cc_final: 0.6700 (ttmm) REVERT: F 61 ILE cc_start: 0.8281 (mt) cc_final: 0.8043 (mt) REVERT: F 63 VAL cc_start: 0.8350 (t) cc_final: 0.8075 (p) REVERT: F 66 LEU cc_start: 0.8611 (mt) cc_final: 0.8205 (mt) REVERT: F 68 ARG cc_start: 0.7893 (ttm110) cc_final: 0.7669 (ttp80) REVERT: F 85 ASN cc_start: 0.8057 (t0) cc_final: 0.7765 (t0) REVERT: F 90 GLU cc_start: 0.7430 (tt0) cc_final: 0.7132 (tt0) REVERT: F 101 ILE cc_start: 0.8235 (mt) cc_final: 0.8022 (pt) REVERT: F 158 ARG cc_start: 0.7992 (ttt90) cc_final: 0.7771 (tpt-90) REVERT: F 171 TYR cc_start: 0.7678 (m-80) cc_final: 0.7230 (m-80) REVERT: F 180 PHE cc_start: 0.7351 (m-10) cc_final: 0.7140 (m-10) REVERT: F 188 ARG cc_start: 0.7200 (ptm160) cc_final: 0.6674 (ptm160) REVERT: F 194 GLU cc_start: 0.6934 (tt0) cc_final: 0.6097 (tm-30) REVERT: F 196 SER cc_start: 0.8122 (t) cc_final: 0.7670 (p) REVERT: F 200 LYS cc_start: 0.8127 (mttt) cc_final: 0.7881 (mttt) REVERT: F 213 GLU cc_start: 0.6867 (tt0) cc_final: 0.6454 (tt0) REVERT: F 234 GLN cc_start: 0.6892 (tp40) cc_final: 0.6304 (tp40) REVERT: F 252 ILE cc_start: 0.8544 (mm) cc_final: 0.8216 (tp) REVERT: F 260 CYS cc_start: 0.7767 (p) cc_final: 0.7273 (p) REVERT: F 262 ASN cc_start: 0.7903 (p0) cc_final: 0.7388 (t0) REVERT: F 263 ARG cc_start: 0.7599 (ttp-170) cc_final: 0.7013 (ttp-170) REVERT: F 270 ARG cc_start: 0.7884 (mtm180) cc_final: 0.7391 (mtm-85) REVERT: F 281 PHE cc_start: 0.8059 (m-10) cc_final: 0.7765 (m-80) REVERT: F 283 LEU cc_start: 0.8293 (tp) cc_final: 0.8065 (tp) REVERT: F 284 LEU cc_start: 0.8066 (mp) cc_final: 0.7763 (mt) REVERT: F 298 LYS cc_start: 0.8456 (tttt) cc_final: 0.8119 (tttt) REVERT: F 301 ARG cc_start: 0.7498 (mtt180) cc_final: 0.6677 (mtm-85) REVERT: F 314 LEU cc_start: 0.8026 (tp) cc_final: 0.7754 (tp) REVERT: F 323 PHE cc_start: 0.7824 (t80) cc_final: 0.7499 (t80) REVERT: F 328 LEU cc_start: 0.7938 (mt) cc_final: 0.7571 (mt) REVERT: F 354 THR cc_start: 0.8175 (m) cc_final: 0.7912 (t) REVERT: F 391 ARG cc_start: 0.6440 (mtm180) cc_final: 0.6076 (mtm180) REVERT: F 437 MET cc_start: 0.3852 (mtp) cc_final: 0.3358 (ppp) REVERT: F 723 LYS cc_start: 0.7623 (mttp) cc_final: 0.7406 (mttp) REVERT: F 738 SER cc_start: 0.8230 (t) cc_final: 0.8025 (p) REVERT: F 752 LEU cc_start: 0.8634 (mt) cc_final: 0.8407 (mp) REVERT: F 761 LEU cc_start: 0.8513 (mt) cc_final: 0.8254 (mt) REVERT: F 790 ASN cc_start: 0.7325 (p0) cc_final: 0.6942 (p0) REVERT: F 792 LEU cc_start: 0.8423 (mt) cc_final: 0.7924 (mt) REVERT: F 794 ILE cc_start: 0.8303 (mt) cc_final: 0.8001 (mp) REVERT: F 800 GLU cc_start: 0.7576 (tt0) cc_final: 0.7179 (tt0) REVERT: F 808 LEU cc_start: 0.8065 (mt) cc_final: 0.7682 (mt) REVERT: F 811 GLU cc_start: 0.7222 (tt0) cc_final: 0.6978 (tt0) REVERT: F 821 LEU cc_start: 0.8418 (mt) cc_final: 0.8055 (mt) REVERT: F 824 ASP cc_start: 0.8182 (t0) cc_final: 0.7764 (t70) REVERT: F 831 VAL cc_start: 0.8571 (t) cc_final: 0.8362 (p) REVERT: F 837 TYR cc_start: 0.8141 (m-80) cc_final: 0.7854 (m-80) REVERT: F 844 LYS cc_start: 0.8234 (mttt) cc_final: 0.7826 (mttt) REVERT: F 848 ILE cc_start: 0.8635 (mt) cc_final: 0.8405 (mp) REVERT: F 855 ASP cc_start: 0.7784 (m-30) cc_final: 0.7363 (t0) REVERT: F 857 LYS cc_start: 0.8549 (tttt) cc_final: 0.8252 (tttt) REVERT: F 864 LYS cc_start: 0.8340 (tttp) cc_final: 0.7834 (tttp) REVERT: F 867 LYS cc_start: 0.8443 (mmtt) cc_final: 0.8070 (mmtt) REVERT: F 872 SER cc_start: 0.8806 (t) cc_final: 0.8258 (m) REVERT: F 879 LYS cc_start: 0.7078 (mmtm) cc_final: 0.6660 (mmtm) REVERT: F 889 ARG cc_start: 0.7827 (ttm170) cc_final: 0.7607 (ttm-80) REVERT: F 891 TYR cc_start: 0.7599 (m-10) cc_final: 0.7142 (m-10) REVERT: F 897 LYS cc_start: 0.8425 (mtmt) cc_final: 0.8156 (mtmt) REVERT: F 899 LEU cc_start: 0.7690 (mt) cc_final: 0.7409 (mt) REVERT: F 910 MET cc_start: 0.6663 (tpp) cc_final: 0.6326 (tpp) REVERT: F 913 TYR cc_start: 0.8078 (m-80) cc_final: 0.6694 (m-80) REVERT: F 915 LYS cc_start: 0.7887 (mmtt) cc_final: 0.7155 (mmtp) REVERT: F 936 LYS cc_start: 0.7899 (mmtt) cc_final: 0.7659 (mmmt) REVERT: F 943 GLU cc_start: 0.7495 (tt0) cc_final: 0.7228 (tm-30) REVERT: F 944 GLU cc_start: 0.7389 (mt-10) cc_final: 0.7010 (mp0) REVERT: F 954 MET cc_start: 0.7063 (mmp) cc_final: 0.6760 (mmp) REVERT: F 959 ILE cc_start: 0.8236 (mt) cc_final: 0.7580 (mp) REVERT: F 993 GLN cc_start: 0.7917 (mm-40) cc_final: 0.7685 (mm-40) REVERT: F 1048 TYR cc_start: 0.8476 (t80) cc_final: 0.8122 (t80) REVERT: F 1049 ASN cc_start: 0.8407 (m-40) cc_final: 0.8033 (m110) REVERT: F 1050 LEU cc_start: 0.8725 (tp) cc_final: 0.7839 (tp) REVERT: F 1057 ARG cc_start: 0.7485 (mmm160) cc_final: 0.7238 (tpp80) REVERT: F 1058 LEU cc_start: 0.8583 (mt) cc_final: 0.8326 (tp) REVERT: F 1067 LYS cc_start: 0.8660 (mttt) cc_final: 0.8093 (mmmm) REVERT: F 1074 ARG cc_start: 0.8316 (mmt180) cc_final: 0.7599 (mmt180) REVERT: F 1097 PHE cc_start: 0.7915 (t80) cc_final: 0.7571 (t80) REVERT: F 1106 GLN cc_start: 0.8353 (pt0) cc_final: 0.7635 (pp30) REVERT: F 1107 GLU cc_start: 0.8078 (mt-10) cc_final: 0.7612 (mt-10) REVERT: F 1122 ARG cc_start: 0.6188 (ttp80) cc_final: 0.5759 (ttp-170) REVERT: F 1128 ASP cc_start: 0.7701 (m-30) cc_final: 0.6962 (t0) REVERT: F 1135 GLU cc_start: 0.7924 (mm-30) cc_final: 0.7258 (tm-30) REVERT: F 1136 LEU cc_start: 0.8703 (mt) cc_final: 0.8221 (mt) REVERT: F 1138 ARG cc_start: 0.7906 (mtp180) cc_final: 0.7681 (mtp180) REVERT: F 1140 HIS cc_start: 0.6845 (t-90) cc_final: 0.6482 (t-90) REVERT: G 19 THR cc_start: 0.8962 (m) cc_final: 0.8757 (p) REVERT: G 23 LEU cc_start: 0.8657 (tp) cc_final: 0.8244 (tp) REVERT: G 27 LYS cc_start: 0.8073 (mtmt) cc_final: 0.7831 (mtmt) REVERT: G 36 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7181 (mtm180) REVERT: G 62 ARG cc_start: 0.8019 (mmm-85) cc_final: 0.7334 (mmm-85) REVERT: G 64 LEU cc_start: 0.7744 (mt) cc_final: 0.7212 (mt) REVERT: H 179 LEU cc_start: 0.8176 (tp) cc_final: 0.7907 (tp) outliers start: 4 outliers final: 2 residues processed: 1435 average time/residue: 0.5429 time to fit residues: 1233.2724 Evaluate side-chains 1210 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1207 time to evaluate : 4.919 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 876 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 427 optimal weight: 6.9990 chunk 383 optimal weight: 5.9990 chunk 212 optimal weight: 6.9990 chunk 131 optimal weight: 2.9990 chunk 258 optimal weight: 0.0970 chunk 204 optimal weight: 0.9990 chunk 396 optimal weight: 2.9990 chunk 153 optimal weight: 0.8980 chunk 241 optimal weight: 4.9990 chunk 295 optimal weight: 3.9990 chunk 459 optimal weight: 2.9990 overall best weight: 1.5984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 102 ASN A 168 ASN A 394 HIS A 488 ASN A 732 ASN A 785 GLN A 788 GLN A 856 ASN A1035 HIS A1134 HIS A1135 ASN A1140 HIS A1174 HIS A1253 HIS ** A1259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 163 HIS B 240 HIS B 337 ASN B 600 HIS B 677 ASN B 708 GLN B 711 HIS B 759 GLN ** B 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 809 GLN ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 905 HIS B 991 HIS ** B1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1055 GLN ** B1077 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 71 HIS D 181 ASN ** D 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 224 ASN E 102 ASN E 168 ASN E 488 ASN E 732 ASN E 785 GLN E 788 GLN E 856 ASN E1035 HIS ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1174 HIS E1253 HIS ** E1259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1289 HIS E1392 GLN F 4 ASN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 163 HIS F 240 HIS F 241 ASN F 337 ASN F 672 ASN F 677 ASN F 708 GLN F 796 GLN F 852 GLN F 885 ASN ** F 905 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 991 HIS F1055 GLN G 71 HIS H 181 ASN ** H 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 224 ASN Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6862 moved from start: 0.2230 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 41104 Z= 0.271 Angle : 0.685 10.372 55684 Z= 0.366 Chirality : 0.047 0.247 6294 Planarity : 0.005 0.051 7182 Dihedral : 6.322 51.908 5466 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.66 % Favored : 91.34 % Rotamer: Outliers : 1.81 % Allowed : 8.12 % Favored : 90.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -3.77 (0.11), residues: 5044 helix: -2.54 (0.11), residues: 1346 sheet: -1.98 (0.16), residues: 1072 loop : -2.72 (0.11), residues: 2626 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP H 98 HIS 0.009 0.001 HIS A1074 PHE 0.030 0.002 PHE B1030 TYR 0.030 0.002 TYR D 156 ARG 0.006 0.001 ARG A 621 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1321 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 1240 time to evaluate : 4.287 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: A 1 MET cc_start: 0.5879 (mpt) cc_final: 0.5664 (mpt) REVERT: A 23 LYS cc_start: 0.7760 (pttt) cc_final: 0.7377 (pttp) REVERT: A 31 MET cc_start: 0.6214 (mtm) cc_final: 0.5918 (mtm) REVERT: A 70 MET cc_start: 0.7202 (tmm) cc_final: 0.6848 (tmm) REVERT: A 94 MET cc_start: 0.5755 (ttp) cc_final: 0.5527 (tpt) REVERT: A 113 MET cc_start: 0.6282 (ttp) cc_final: 0.6040 (ttp) REVERT: A 155 MET cc_start: 0.6372 (mmp) cc_final: 0.5921 (mmp) REVERT: A 168 ASN cc_start: 0.8596 (m110) cc_final: 0.8218 (m110) REVERT: A 170 GLN cc_start: 0.7908 (mt0) cc_final: 0.7356 (tt0) REVERT: A 171 LEU cc_start: 0.7802 (tp) cc_final: 0.7551 (tp) REVERT: A 176 LEU cc_start: 0.8609 (mt) cc_final: 0.8375 (mt) REVERT: A 325 ILE cc_start: 0.8584 (tt) cc_final: 0.8379 (tp) REVERT: A 328 ARG cc_start: 0.7792 (ttm170) cc_final: 0.7198 (ttm-80) REVERT: A 344 LEU cc_start: 0.8152 (tp) cc_final: 0.7859 (tp) REVERT: A 347 PHE cc_start: 0.8290 (m-10) cc_final: 0.7874 (m-80) REVERT: A 348 MET cc_start: 0.7001 (mtp) cc_final: 0.6635 (mtp) REVERT: A 354 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7507 (pt0) REVERT: A 357 MET cc_start: 0.7180 (mtt) cc_final: 0.6696 (mtt) REVERT: A 369 LEU cc_start: 0.8092 (tp) cc_final: 0.6854 (tp) REVERT: A 376 LYS cc_start: 0.8192 (tttt) cc_final: 0.7772 (mttm) REVERT: A 381 LEU cc_start: 0.7794 (mt) cc_final: 0.7303 (tp) REVERT: A 386 LYS cc_start: 0.8506 (tttt) cc_final: 0.8292 (tttt) REVERT: A 390 GLU cc_start: 0.8058 (OUTLIER) cc_final: 0.7798 (tm-30) REVERT: A 420 LEU cc_start: 0.8560 (tt) cc_final: 0.8356 (tt) REVERT: A 427 MET cc_start: 0.7768 (mmm) cc_final: 0.7145 (mpp) REVERT: A 450 GLU cc_start: 0.6921 (tp30) cc_final: 0.6360 (tp30) REVERT: A 474 LEU cc_start: 0.8499 (mt) cc_final: 0.8192 (mm) REVERT: A 484 ARG cc_start: 0.7547 (ttm110) cc_final: 0.6922 (ttm110) REVERT: A 489 LEU cc_start: 0.8789 (tt) cc_final: 0.8432 (tp) REVERT: A 493 LEU cc_start: 0.8173 (mt) cc_final: 0.7606 (mt) REVERT: A 494 GLU cc_start: 0.6794 (mp0) cc_final: 0.6343 (mp0) REVERT: A 534 ILE cc_start: 0.8277 (mt) cc_final: 0.7879 (tt) REVERT: A 537 GLU cc_start: 0.6974 (mt-10) cc_final: 0.6443 (mt-10) REVERT: A 540 LYS cc_start: 0.7971 (mttt) cc_final: 0.7579 (mtmm) REVERT: A 542 SER cc_start: 0.8112 (m) cc_final: 0.7774 (p) REVERT: A 571 MET cc_start: 0.7322 (tpp) cc_final: 0.6380 (tpp) REVERT: A 572 MET cc_start: 0.8037 (mtm) cc_final: 0.7835 (mtm) REVERT: A 574 PHE cc_start: 0.7489 (t80) cc_final: 0.7065 (t80) REVERT: A 589 GLU cc_start: 0.7170 (mm-30) cc_final: 0.6807 (mm-30) REVERT: A 594 LEU cc_start: 0.8327 (mt) cc_final: 0.8020 (mt) REVERT: A 599 LEU cc_start: 0.7764 (tp) cc_final: 0.7398 (tp) REVERT: A 635 LYS cc_start: 0.8359 (mtmt) cc_final: 0.8118 (ttmm) REVERT: A 647 LEU cc_start: 0.7674 (tt) cc_final: 0.7460 (tp) REVERT: A 680 SER cc_start: 0.8720 (m) cc_final: 0.8434 (t) REVERT: A 683 GLN cc_start: 0.8134 (mm-40) cc_final: 0.7865 (mm-40) REVERT: A 720 HIS cc_start: 0.6678 (t70) cc_final: 0.6373 (t70) REVERT: A 724 LYS cc_start: 0.8400 (tttt) cc_final: 0.8122 (ttpt) REVERT: A 743 SER cc_start: 0.8214 (m) cc_final: 0.7915 (p) REVERT: A 755 ARG cc_start: 0.8082 (mtm-85) cc_final: 0.7495 (mtm-85) REVERT: A 759 CYS cc_start: 0.8415 (t) cc_final: 0.7951 (t) REVERT: A 760 LYS cc_start: 0.8584 (tttt) cc_final: 0.7870 (tttp) REVERT: A 767 ARG cc_start: 0.7734 (mtm-85) cc_final: 0.7410 (mtp180) REVERT: A 773 GLN cc_start: 0.7613 (tm-30) cc_final: 0.7129 (tm-30) REVERT: A 775 ILE cc_start: 0.8640 (tt) cc_final: 0.8377 (mt) REVERT: A 777 LYS cc_start: 0.8426 (mmtt) cc_final: 0.8005 (mmmt) REVERT: A 787 GLN cc_start: 0.7786 (mm-40) cc_final: 0.7559 (mm-40) REVERT: A 804 LYS cc_start: 0.7640 (pttp) cc_final: 0.7274 (pttp) REVERT: A 807 LYS cc_start: 0.7935 (mttt) cc_final: 0.7703 (mttt) REVERT: A 808 TYR cc_start: 0.7880 (m-80) cc_final: 0.7573 (m-80) REVERT: A 811 GLU cc_start: 0.7693 (tt0) cc_final: 0.7358 (tp30) REVERT: A 842 ARG cc_start: 0.7097 (mmt90) cc_final: 0.6760 (mmt90) REVERT: A 1014 GLU cc_start: 0.7184 (mm-30) cc_final: 0.6882 (mm-30) REVERT: A 1039 GLU cc_start: 0.7370 (pt0) cc_final: 0.7042 (pt0) REVERT: A 1044 ARG cc_start: 0.7344 (mtp85) cc_final: 0.7132 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8183 (tt0) cc_final: 0.7918 (tt0) REVERT: A 1052 SER cc_start: 0.8235 (m) cc_final: 0.7717 (p) REVERT: A 1056 ARG cc_start: 0.7992 (ttm-80) cc_final: 0.7776 (ttm-80) REVERT: A 1071 PHE cc_start: 0.7982 (m-80) cc_final: 0.7574 (m-80) REVERT: A 1076 ILE cc_start: 0.8848 (tt) cc_final: 0.8335 (tp) REVERT: A 1132 ASN cc_start: 0.6072 (m-40) cc_final: 0.5813 (t0) REVERT: A 1164 TRP cc_start: 0.7205 (m100) cc_final: 0.6454 (m100) REVERT: A 1172 MET cc_start: 0.7267 (mtp) cc_final: 0.6978 (mtp) REVERT: A 1176 PHE cc_start: 0.7444 (m-80) cc_final: 0.7221 (m-80) REVERT: A 1179 ASP cc_start: 0.7245 (m-30) cc_final: 0.7039 (m-30) REVERT: A 1192 VAL cc_start: 0.8338 (t) cc_final: 0.8125 (p) REVERT: A 1210 LYS cc_start: 0.6545 (mttt) cc_final: 0.5035 (mmtp) REVERT: A 1219 LEU cc_start: 0.8021 (tp) cc_final: 0.7592 (tp) REVERT: A 1313 LEU cc_start: 0.7852 (tp) cc_final: 0.7600 (mp) REVERT: A 1352 ARG cc_start: 0.7480 (mmt-90) cc_final: 0.7114 (mmt-90) REVERT: A 1363 ASP cc_start: 0.7411 (t0) cc_final: 0.7131 (m-30) REVERT: A 1364 CYS cc_start: 0.8021 (m) cc_final: 0.7456 (t) REVERT: A 1365 TYR cc_start: 0.8507 (m-80) cc_final: 0.8100 (m-80) REVERT: A 1369 ILE cc_start: 0.7011 (mm) cc_final: 0.6722 (mt) REVERT: A 1380 MET cc_start: 0.6105 (mtp) cc_final: 0.5467 (mtp) REVERT: A 1391 ARG cc_start: 0.7184 (ttt180) cc_final: 0.6919 (ttt180) REVERT: B 20 THR cc_start: 0.8206 (p) cc_final: 0.8004 (m) REVERT: B 33 ILE cc_start: 0.8538 (mt) cc_final: 0.8114 (mt) REVERT: B 40 GLU cc_start: 0.7032 (mt-10) cc_final: 0.6325 (mp0) REVERT: B 42 TYR cc_start: 0.7716 (m-10) cc_final: 0.7016 (m-80) REVERT: B 68 ARG cc_start: 0.7888 (ttm110) cc_final: 0.7443 (ttm170) REVERT: B 90 GLU cc_start: 0.7305 (tt0) cc_final: 0.6865 (pt0) REVERT: B 100 ILE cc_start: 0.8139 (mp) cc_final: 0.7931 (mp) REVERT: B 129 ARG cc_start: 0.7856 (mmt180) cc_final: 0.7600 (mtt-85) REVERT: B 163 HIS cc_start: 0.7515 (t-90) cc_final: 0.7268 (t70) REVERT: B 194 GLU cc_start: 0.7145 (tt0) cc_final: 0.6446 (tm-30) REVERT: B 195 VAL cc_start: 0.8184 (t) cc_final: 0.7665 (m) REVERT: B 196 SER cc_start: 0.8022 (t) cc_final: 0.7393 (p) REVERT: B 197 LEU cc_start: 0.8595 (mt) cc_final: 0.8390 (mt) REVERT: B 234 GLN cc_start: 0.7238 (tp40) cc_final: 0.6634 (tp40) REVERT: B 243 ASP cc_start: 0.6821 (p0) cc_final: 0.6550 (p0) REVERT: B 248 ILE cc_start: 0.7911 (pt) cc_final: 0.7673 (mm) REVERT: B 260 CYS cc_start: 0.7491 (p) cc_final: 0.7082 (p) REVERT: B 262 ASN cc_start: 0.7822 (p0) cc_final: 0.7367 (t0) REVERT: B 265 ASP cc_start: 0.7687 (m-30) cc_final: 0.7392 (m-30) REVERT: B 279 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7191 (mtp85) REVERT: B 283 LEU cc_start: 0.8177 (tp) cc_final: 0.7785 (tt) REVERT: B 284 LEU cc_start: 0.7898 (mp) cc_final: 0.7665 (mt) REVERT: B 291 MET cc_start: 0.5374 (mtt) cc_final: 0.4607 (tmm) REVERT: B 298 LYS cc_start: 0.8397 (tttt) cc_final: 0.8040 (tttt) REVERT: B 299 ASP cc_start: 0.7147 (t0) cc_final: 0.6785 (t0) REVERT: B 301 ARG cc_start: 0.7287 (mtt180) cc_final: 0.6722 (mtm-85) REVERT: B 312 GLU cc_start: 0.7012 (mp0) cc_final: 0.6812 (mp0) REVERT: B 314 LEU cc_start: 0.8129 (tp) cc_final: 0.7686 (tp) REVERT: B 319 ASN cc_start: 0.7903 (m-40) cc_final: 0.7622 (t0) REVERT: B 326 SER cc_start: 0.8209 (t) cc_final: 0.7942 (p) REVERT: B 328 LEU cc_start: 0.7746 (mt) cc_final: 0.7346 (mt) REVERT: B 335 LYS cc_start: 0.7772 (tttt) cc_final: 0.7565 (ttpp) REVERT: B 354 THR cc_start: 0.8362 (m) cc_final: 0.8150 (t) REVERT: B 369 ARG cc_start: 0.7757 (mtt180) cc_final: 0.7544 (mtt180) REVERT: B 437 MET cc_start: 0.2892 (mmt) cc_final: 0.2662 (mmt) REVERT: B 723 LYS cc_start: 0.7616 (mttp) cc_final: 0.7379 (mttp) REVERT: B 739 ARG cc_start: 0.7324 (ttp-110) cc_final: 0.6876 (ptm-80) REVERT: B 750 THR cc_start: 0.8279 (t) cc_final: 0.8066 (p) REVERT: B 761 LEU cc_start: 0.8448 (mt) cc_final: 0.8081 (mm) REVERT: B 784 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7263 (mm-30) REVERT: B 790 ASN cc_start: 0.7428 (p0) cc_final: 0.6859 (p0) REVERT: B 791 LEU cc_start: 0.8580 (tp) cc_final: 0.8372 (tp) REVERT: B 792 LEU cc_start: 0.8525 (mt) cc_final: 0.8058 (mt) REVERT: B 794 ILE cc_start: 0.8156 (mt) cc_final: 0.7789 (mp) REVERT: B 795 ASP cc_start: 0.7555 (t0) cc_final: 0.7216 (t70) REVERT: B 800 GLU cc_start: 0.7682 (tt0) cc_final: 0.7384 (tt0) REVERT: B 808 LEU cc_start: 0.8314 (mt) cc_final: 0.7947 (mt) REVERT: B 820 LYS cc_start: 0.8045 (mttt) cc_final: 0.7760 (mtpp) REVERT: B 824 ASP cc_start: 0.8332 (t0) cc_final: 0.7802 (t0) REVERT: B 831 VAL cc_start: 0.8472 (t) cc_final: 0.8183 (p) REVERT: B 864 LYS cc_start: 0.8452 (tttp) cc_final: 0.7617 (tttp) REVERT: B 872 SER cc_start: 0.8769 (t) cc_final: 0.8267 (m) REVERT: B 879 LYS cc_start: 0.7177 (mmtm) cc_final: 0.6773 (mmtm) REVERT: B 891 TYR cc_start: 0.7560 (m-10) cc_final: 0.6951 (m-10) REVERT: B 897 LYS cc_start: 0.8454 (mtmt) cc_final: 0.8000 (mtmt) REVERT: B 899 LEU cc_start: 0.7675 (mt) cc_final: 0.7444 (mp) REVERT: B 910 MET cc_start: 0.6904 (tpp) cc_final: 0.6643 (tpp) REVERT: B 915 LYS cc_start: 0.8048 (mmtt) cc_final: 0.7499 (mmmt) REVERT: B 943 GLU cc_start: 0.7673 (tt0) cc_final: 0.7325 (tm-30) REVERT: B 944 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6865 (mm-30) REVERT: B 958 GLU cc_start: 0.7472 (tp30) cc_final: 0.7133 (tp30) REVERT: B 989 ARG cc_start: 0.7442 (ptm160) cc_final: 0.6944 (mtm-85) REVERT: B 1006 VAL cc_start: 0.8209 (OUTLIER) cc_final: 0.7901 (p) REVERT: B 1048 TYR cc_start: 0.8489 (t80) cc_final: 0.8213 (t80) REVERT: B 1049 ASN cc_start: 0.8302 (m-40) cc_final: 0.7947 (m110) REVERT: B 1058 LEU cc_start: 0.8546 (mt) cc_final: 0.8341 (tp) REVERT: B 1063 LYS cc_start: 0.8689 (mmtt) cc_final: 0.8333 (mmtt) REVERT: B 1067 LYS cc_start: 0.8557 (mttt) cc_final: 0.8118 (mtpp) REVERT: B 1135 GLU cc_start: 0.7809 (mm-30) cc_final: 0.7507 (tm-30) REVERT: B 1136 LEU cc_start: 0.8662 (mt) cc_final: 0.8356 (mt) REVERT: C 8 GLN cc_start: 0.7494 (mt0) cc_final: 0.7175 (mt0) REVERT: C 19 THR cc_start: 0.8961 (m) cc_final: 0.8586 (p) REVERT: C 21 GLU cc_start: 0.8089 (mt-10) cc_final: 0.7565 (mp0) REVERT: C 58 GLU cc_start: 0.7593 (mt-10) cc_final: 0.7287 (mt-10) REVERT: C 62 ARG cc_start: 0.7944 (mmm-85) cc_final: 0.7401 (mmm-85) REVERT: C 66 GLN cc_start: 0.8034 (mt0) cc_final: 0.7504 (mt0) REVERT: C 68 LEU cc_start: 0.8414 (mt) cc_final: 0.7899 (mt) REVERT: D 102 LEU cc_start: 0.7341 (mt) cc_final: 0.6946 (mt) REVERT: D 179 LEU cc_start: 0.7960 (tp) cc_final: 0.7694 (tp) REVERT: D 240 SER cc_start: 0.7789 (t) cc_final: 0.7571 (p) REVERT: E 1 MET cc_start: 0.6140 (mpt) cc_final: 0.5905 (mpt) REVERT: E 11 LYS cc_start: 0.6982 (tptm) cc_final: 0.6666 (mtmm) REVERT: E 23 LYS cc_start: 0.7529 (OUTLIER) cc_final: 0.6885 (pttt) REVERT: E 77 ILE cc_start: 0.8145 (mt) cc_final: 0.7663 (mp) REVERT: E 94 MET cc_start: 0.5811 (tpp) cc_final: 0.5378 (tpt) REVERT: E 101 LEU cc_start: 0.8854 (tp) cc_final: 0.8624 (tp) REVERT: E 113 MET cc_start: 0.6304 (ttp) cc_final: 0.6013 (ttp) REVERT: E 155 MET cc_start: 0.6545 (mmp) cc_final: 0.6012 (mmp) REVERT: E 168 ASN cc_start: 0.8659 (m110) cc_final: 0.8173 (m110) REVERT: E 171 LEU cc_start: 0.7804 (tp) cc_final: 0.7527 (tp) REVERT: E 174 ILE cc_start: 0.7739 (OUTLIER) cc_final: 0.7476 (mp) REVERT: E 176 LEU cc_start: 0.8662 (mt) cc_final: 0.8417 (mt) REVERT: E 177 ARG cc_start: 0.7942 (mmt90) cc_final: 0.7528 (ttm-80) REVERT: E 180 ARG cc_start: 0.8044 (ttm-80) cc_final: 0.7661 (tpt-90) REVERT: E 325 ILE cc_start: 0.8597 (tt) cc_final: 0.8321 (mp) REVERT: E 328 ARG cc_start: 0.8054 (ttm170) cc_final: 0.7745 (ptm160) REVERT: E 347 PHE cc_start: 0.8310 (m-10) cc_final: 0.7869 (m-80) REVERT: E 369 LEU cc_start: 0.8121 (tp) cc_final: 0.7253 (tp) REVERT: E 376 LYS cc_start: 0.8302 (tttt) cc_final: 0.7905 (mttp) REVERT: E 377 HIS cc_start: 0.8422 (t-170) cc_final: 0.8162 (t-90) REVERT: E 415 MET cc_start: 0.7734 (OUTLIER) cc_final: 0.7353 (ttm) REVERT: E 450 GLU cc_start: 0.7090 (tp30) cc_final: 0.6263 (tp30) REVERT: E 466 ILE cc_start: 0.8795 (mt) cc_final: 0.8545 (mm) REVERT: E 475 GLU cc_start: 0.7748 (tt0) cc_final: 0.7484 (tt0) REVERT: E 484 ARG cc_start: 0.7561 (ttm110) cc_final: 0.6907 (ttm110) REVERT: E 485 ARG cc_start: 0.7883 (mmt90) cc_final: 0.7614 (mmm-85) REVERT: E 489 LEU cc_start: 0.8814 (tt) cc_final: 0.8603 (tp) REVERT: E 493 LEU cc_start: 0.8064 (mt) cc_final: 0.7607 (mt) REVERT: E 494 GLU cc_start: 0.6825 (mp0) cc_final: 0.6501 (mp0) REVERT: E 535 LYS cc_start: 0.8054 (tptt) cc_final: 0.7784 (tptt) REVERT: E 570 GLU cc_start: 0.7472 (tt0) cc_final: 0.7236 (tt0) REVERT: E 571 MET cc_start: 0.7274 (tpp) cc_final: 0.6353 (tpp) REVERT: E 572 MET cc_start: 0.7944 (mtm) cc_final: 0.7631 (mpp) REVERT: E 589 GLU cc_start: 0.7320 (mm-30) cc_final: 0.6971 (mm-30) REVERT: E 621 ARG cc_start: 0.7816 (ttt-90) cc_final: 0.7473 (mtp85) REVERT: E 622 PHE cc_start: 0.7817 (m-80) cc_final: 0.7528 (m-10) REVERT: E 647 LEU cc_start: 0.7722 (tt) cc_final: 0.7512 (tp) REVERT: E 663 LEU cc_start: 0.8651 (mt) cc_final: 0.8439 (mt) REVERT: E 679 LYS cc_start: 0.8577 (mtmt) cc_final: 0.8318 (mtpp) REVERT: E 683 GLN cc_start: 0.8251 (mm-40) cc_final: 0.7643 (mm-40) REVERT: E 724 LYS cc_start: 0.8424 (tttt) cc_final: 0.8220 (ttpt) REVERT: E 743 SER cc_start: 0.8242 (m) cc_final: 0.7849 (t) REVERT: E 759 CYS cc_start: 0.8527 (t) cc_final: 0.8093 (t) REVERT: E 760 LYS cc_start: 0.8612 (tttt) cc_final: 0.7945 (tttp) REVERT: E 767 ARG cc_start: 0.7824 (mtm-85) cc_final: 0.7536 (mtp180) REVERT: E 773 GLN cc_start: 0.7588 (tm-30) cc_final: 0.7146 (tm-30) REVERT: E 775 ILE cc_start: 0.8620 (tt) cc_final: 0.8307 (tp) REVERT: E 777 LYS cc_start: 0.8477 (mmtt) cc_final: 0.8119 (mmmt) REVERT: E 787 GLN cc_start: 0.7874 (mm-40) cc_final: 0.7636 (mm-40) REVERT: E 808 TYR cc_start: 0.7951 (m-80) cc_final: 0.7439 (m-80) REVERT: E 811 GLU cc_start: 0.7712 (tt0) cc_final: 0.7340 (tp30) REVERT: E 813 ILE cc_start: 0.8584 (mt) cc_final: 0.8384 (tt) REVERT: E 843 ILE cc_start: 0.8447 (mp) cc_final: 0.8189 (mt) REVERT: E 1005 ASP cc_start: 0.7715 (m-30) cc_final: 0.7329 (m-30) REVERT: E 1014 GLU cc_start: 0.7134 (mm-30) cc_final: 0.6817 (mm-30) REVERT: E 1052 SER cc_start: 0.8212 (m) cc_final: 0.7672 (p) REVERT: E 1056 ARG cc_start: 0.8005 (ttm-80) cc_final: 0.7720 (tpp80) REVERT: E 1057 ARG cc_start: 0.7554 (ptm160) cc_final: 0.7330 (ptt180) REVERT: E 1062 LYS cc_start: 0.7432 (mtpp) cc_final: 0.7181 (mtpp) REVERT: E 1076 ILE cc_start: 0.8822 (tt) cc_final: 0.8399 (tt) REVERT: E 1166 MET cc_start: 0.7778 (mmm) cc_final: 0.7328 (tpp) REVERT: E 1179 ASP cc_start: 0.7442 (m-30) cc_final: 0.6988 (m-30) REVERT: E 1219 LEU cc_start: 0.8150 (tp) cc_final: 0.7659 (tp) REVERT: E 1332 SER cc_start: 0.7347 (m) cc_final: 0.7070 (t) REVERT: E 1336 THR cc_start: 0.8568 (m) cc_final: 0.8159 (p) REVERT: E 1352 ARG cc_start: 0.7349 (mmt-90) cc_final: 0.7037 (mmt-90) REVERT: E 1354 ILE cc_start: 0.7437 (mm) cc_final: 0.7224 (mm) REVERT: E 1355 PHE cc_start: 0.7908 (m-10) cc_final: 0.7670 (m-10) REVERT: E 1360 ASP cc_start: 0.7182 (m-30) cc_final: 0.6953 (m-30) REVERT: E 1364 CYS cc_start: 0.7941 (m) cc_final: 0.7265 (t) REVERT: E 1391 ARG cc_start: 0.7149 (ttt180) cc_final: 0.6760 (ttt180) REVERT: E 1392 GLN cc_start: 0.7628 (mt0) cc_final: 0.7365 (mm110) REVERT: F 16 ASN cc_start: 0.7179 (m-40) cc_final: 0.6971 (m110) REVERT: F 33 ILE cc_start: 0.8495 (mt) cc_final: 0.8209 (mm) REVERT: F 60 LYS cc_start: 0.7439 (mttt) cc_final: 0.6695 (ttmm) REVERT: F 61 ILE cc_start: 0.8207 (mt) cc_final: 0.7950 (mt) REVERT: F 63 VAL cc_start: 0.8087 (t) cc_final: 0.7732 (p) REVERT: F 68 ARG cc_start: 0.7941 (ttm110) cc_final: 0.7694 (ttp80) REVERT: F 90 GLU cc_start: 0.7529 (tt0) cc_final: 0.7309 (tt0) REVERT: F 120 ILE cc_start: 0.8505 (mt) cc_final: 0.8238 (mp) REVERT: F 163 HIS cc_start: 0.7482 (t-90) cc_final: 0.6987 (t-90) REVERT: F 194 GLU cc_start: 0.7127 (tt0) cc_final: 0.6355 (tm-30) REVERT: F 195 VAL cc_start: 0.8191 (t) cc_final: 0.7615 (m) REVERT: F 196 SER cc_start: 0.7981 (t) cc_final: 0.7408 (p) REVERT: F 215 GLU cc_start: 0.7373 (mm-30) cc_final: 0.7080 (mm-30) REVERT: F 234 GLN cc_start: 0.7204 (tp40) cc_final: 0.6480 (tp40) REVERT: F 260 CYS cc_start: 0.7491 (p) cc_final: 0.7026 (p) REVERT: F 262 ASN cc_start: 0.7863 (p0) cc_final: 0.7343 (t0) REVERT: F 276 MET cc_start: 0.7676 (mtp) cc_final: 0.7373 (mtp) REVERT: F 279 ARG cc_start: 0.7725 (OUTLIER) cc_final: 0.6954 (mtp85) REVERT: F 283 LEU cc_start: 0.8300 (tp) cc_final: 0.7965 (tt) REVERT: F 284 LEU cc_start: 0.7957 (mp) cc_final: 0.7715 (mt) REVERT: F 295 VAL cc_start: 0.7936 (t) cc_final: 0.7717 (m) REVERT: F 301 ARG cc_start: 0.7312 (mtt180) cc_final: 0.6768 (mtm-85) REVERT: F 312 GLU cc_start: 0.6845 (mp0) cc_final: 0.6043 (mp0) REVERT: F 314 LEU cc_start: 0.8110 (tp) cc_final: 0.7502 (tp) REVERT: F 323 PHE cc_start: 0.7719 (t80) cc_final: 0.7378 (t80) REVERT: F 328 LEU cc_start: 0.7823 (mt) cc_final: 0.7432 (mt) REVERT: F 335 LYS cc_start: 0.7826 (tttt) cc_final: 0.7598 (ttpp) REVERT: F 354 THR cc_start: 0.8245 (m) cc_final: 0.8028 (t) REVERT: F 355 ASN cc_start: 0.7974 (t0) cc_final: 0.7750 (t0) REVERT: F 437 MET cc_start: 0.3460 (mtp) cc_final: 0.2965 (ppp) REVERT: F 581 MET cc_start: 0.2685 (tpp) cc_final: 0.1966 (tpp) REVERT: F 723 LYS cc_start: 0.7562 (mttp) cc_final: 0.7329 (mttp) REVERT: F 735 VAL cc_start: 0.8059 (t) cc_final: 0.7827 (m) REVERT: F 738 SER cc_start: 0.8236 (t) cc_final: 0.7864 (p) REVERT: F 761 LEU cc_start: 0.8562 (mt) cc_final: 0.8225 (mt) REVERT: F 790 ASN cc_start: 0.7199 (p0) cc_final: 0.6858 (p0) REVERT: F 791 LEU cc_start: 0.8628 (tp) cc_final: 0.8398 (tp) REVERT: F 792 LEU cc_start: 0.8538 (mt) cc_final: 0.7973 (mt) REVERT: F 794 ILE cc_start: 0.8084 (mt) cc_final: 0.7723 (pt) REVERT: F 795 ASP cc_start: 0.7395 (t0) cc_final: 0.6958 (t0) REVERT: F 800 GLU cc_start: 0.7662 (tt0) cc_final: 0.7360 (tt0) REVERT: F 808 LEU cc_start: 0.8010 (mt) cc_final: 0.7748 (mt) REVERT: F 817 VAL cc_start: 0.8814 (t) cc_final: 0.8396 (m) REVERT: F 821 LEU cc_start: 0.8292 (mt) cc_final: 0.8014 (mt) REVERT: F 831 VAL cc_start: 0.8558 (t) cc_final: 0.8202 (p) REVERT: F 835 MET cc_start: 0.7757 (mmt) cc_final: 0.7483 (mmt) REVERT: F 844 LYS cc_start: 0.8246 (mttt) cc_final: 0.7876 (mttt) REVERT: F 855 ASP cc_start: 0.7868 (m-30) cc_final: 0.7458 (t0) REVERT: F 857 LYS cc_start: 0.8639 (tttt) cc_final: 0.8321 (tttt) REVERT: F 872 SER cc_start: 0.8764 (t) cc_final: 0.8233 (m) REVERT: F 879 LYS cc_start: 0.7067 (mmtm) cc_final: 0.6640 (mmtm) REVERT: F 885 ASN cc_start: 0.8473 (OUTLIER) cc_final: 0.8251 (m-40) REVERT: F 889 ARG cc_start: 0.7972 (ttm170) cc_final: 0.7717 (ttm-80) REVERT: F 897 LYS cc_start: 0.8482 (mtmt) cc_final: 0.8164 (mtmt) REVERT: F 902 GLU cc_start: 0.7290 (tp30) cc_final: 0.6900 (tp30) REVERT: F 913 TYR cc_start: 0.8217 (m-80) cc_final: 0.7236 (m-80) REVERT: F 915 LYS cc_start: 0.8002 (mmtt) cc_final: 0.7392 (mmtp) REVERT: F 936 LYS cc_start: 0.7505 (mmtt) cc_final: 0.7300 (mmmt) REVERT: F 943 GLU cc_start: 0.7640 (tt0) cc_final: 0.7353 (tm-30) REVERT: F 944 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6896 (mt-10) REVERT: F 959 ILE cc_start: 0.7952 (mt) cc_final: 0.7634 (mp) REVERT: F 989 ARG cc_start: 0.7375 (ptm160) cc_final: 0.6819 (ptm160) REVERT: F 995 VAL cc_start: 0.8181 (OUTLIER) cc_final: 0.7787 (p) REVERT: F 1006 VAL cc_start: 0.8199 (OUTLIER) cc_final: 0.7923 (p) REVERT: F 1048 TYR cc_start: 0.8389 (t80) cc_final: 0.8088 (t80) REVERT: F 1063 LYS cc_start: 0.8516 (mmtt) cc_final: 0.8151 (mmtt) REVERT: F 1067 LYS cc_start: 0.8705 (mttt) cc_final: 0.8233 (mmmm) REVERT: F 1106 GLN cc_start: 0.8383 (pt0) cc_final: 0.7654 (pp30) REVERT: F 1128 ASP cc_start: 0.7773 (m-30) cc_final: 0.7208 (t0) REVERT: F 1135 GLU cc_start: 0.7745 (mm-30) cc_final: 0.7415 (tm-30) REVERT: F 1138 ARG cc_start: 0.7974 (mtp180) cc_final: 0.7228 (ttm110) REVERT: G 19 THR cc_start: 0.9001 (m) cc_final: 0.8727 (p) REVERT: G 36 ARG cc_start: 0.7843 (mtm180) cc_final: 0.7433 (mtm180) REVERT: G 68 LEU cc_start: 0.8368 (mt) cc_final: 0.7963 (mt) REVERT: H 240 SER cc_start: 0.7676 (t) cc_final: 0.7319 (p) outliers start: 81 outliers final: 48 residues processed: 1267 average time/residue: 0.5724 time to fit residues: 1165.2407 Evaluate side-chains 1223 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 1165 time to evaluate : 4.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 390 GLU Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 661 ILE Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1248 SER Chi-restraints excluded: chain A residue 1300 VAL Chi-restraints excluded: chain B residue 45 THR Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 256 SER Chi-restraints excluded: chain B residue 279 ARG Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 830 ILE Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 985 THR Chi-restraints excluded: chain B residue 991 HIS Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 144 ARG Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 766 SER Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1300 VAL Chi-restraints excluded: chain E residue 1356 ASP Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 57 MET Chi-restraints excluded: chain F residue 130 MET Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 275 ASP Chi-restraints excluded: chain F residue 279 ARG Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 796 GLN Chi-restraints excluded: chain F residue 830 ILE Chi-restraints excluded: chain F residue 873 MET Chi-restraints excluded: chain F residue 885 ASN Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 985 THR Chi-restraints excluded: chain F residue 991 HIS Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain H residue 99 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 255 optimal weight: 10.0000 chunk 142 optimal weight: 0.9990 chunk 382 optimal weight: 4.9990 chunk 312 optimal weight: 0.0070 chunk 126 optimal weight: 3.9990 chunk 460 optimal weight: 3.9990 chunk 497 optimal weight: 20.0000 chunk 409 optimal weight: 0.0470 chunk 456 optimal weight: 0.9980 chunk 156 optimal weight: 5.9990 chunk 369 optimal weight: 0.8980 overall best weight: 0.5898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1140 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 672 ASN B 711 HIS B 796 GLN B 845 GLN ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 991 HIS ** D 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 259 GLN ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1135 ASN ** E1259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1392 GLN F 4 ASN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 711 HIS F 796 GLN F 905 HIS F 991 HIS ** G 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 259 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6824 moved from start: 0.2749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 41104 Z= 0.167 Angle : 0.618 9.434 55684 Z= 0.322 Chirality : 0.045 0.209 6294 Planarity : 0.004 0.049 7182 Dihedral : 5.708 41.841 5462 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.49 % Favored : 92.51 % Rotamer: Outliers : 2.12 % Allowed : 11.43 % Favored : 86.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -3.16 (0.11), residues: 5044 helix: -1.65 (0.13), residues: 1336 sheet: -1.68 (0.16), residues: 1078 loop : -2.54 (0.11), residues: 2630 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP D 137 HIS 0.012 0.001 HIS F 991 PHE 0.024 0.001 PHE A1301 TYR 0.030 0.001 TYR E 49 ARG 0.012 0.000 ARG A 144 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1273 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1178 time to evaluate : 4.805 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 23 LYS cc_start: 0.7640 (pttt) cc_final: 0.7223 (pttp) REVERT: A 31 MET cc_start: 0.5950 (mtm) cc_final: 0.5720 (mtm) REVERT: A 94 MET cc_start: 0.5676 (ttp) cc_final: 0.5448 (tpt) REVERT: A 113 MET cc_start: 0.6361 (ttp) cc_final: 0.6115 (ttp) REVERT: A 155 MET cc_start: 0.6265 (mmp) cc_final: 0.5796 (mmp) REVERT: A 168 ASN cc_start: 0.8599 (m110) cc_final: 0.8159 (m110) REVERT: A 170 GLN cc_start: 0.7771 (mt0) cc_final: 0.7288 (tt0) REVERT: A 176 LEU cc_start: 0.8605 (mt) cc_final: 0.8346 (mt) REVERT: A 331 LEU cc_start: 0.8006 (mt) cc_final: 0.7679 (mt) REVERT: A 344 LEU cc_start: 0.8096 (tp) cc_final: 0.7784 (tp) REVERT: A 347 PHE cc_start: 0.8315 (m-10) cc_final: 0.7815 (m-80) REVERT: A 348 MET cc_start: 0.6987 (mtp) cc_final: 0.6517 (mtp) REVERT: A 354 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7828 (pt0) REVERT: A 376 LYS cc_start: 0.8103 (tttt) cc_final: 0.7657 (mttm) REVERT: A 377 HIS cc_start: 0.7838 (t-170) cc_final: 0.7634 (t-90) REVERT: A 386 LYS cc_start: 0.8519 (tttt) cc_final: 0.8002 (tttt) REVERT: A 390 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7766 (tm-30) REVERT: A 427 MET cc_start: 0.7619 (mmm) cc_final: 0.7216 (mmm) REVERT: A 447 TRP cc_start: 0.7761 (t60) cc_final: 0.7490 (t-100) REVERT: A 450 GLU cc_start: 0.6933 (tp30) cc_final: 0.6263 (tp30) REVERT: A 462 MET cc_start: 0.7402 (mmm) cc_final: 0.7079 (mmm) REVERT: A 484 ARG cc_start: 0.7539 (ttm110) cc_final: 0.6928 (ttm110) REVERT: A 489 LEU cc_start: 0.8704 (tt) cc_final: 0.8327 (tp) REVERT: A 493 LEU cc_start: 0.8072 (mt) cc_final: 0.7729 (mt) REVERT: A 534 ILE cc_start: 0.8181 (mt) cc_final: 0.7788 (mm) REVERT: A 540 LYS cc_start: 0.7968 (mttt) cc_final: 0.7558 (mtmm) REVERT: A 542 SER cc_start: 0.8155 (m) cc_final: 0.7845 (p) REVERT: A 562 SER cc_start: 0.7848 (m) cc_final: 0.7486 (p) REVERT: A 571 MET cc_start: 0.7223 (tpp) cc_final: 0.6270 (tpp) REVERT: A 574 PHE cc_start: 0.7463 (t80) cc_final: 0.7112 (t80) REVERT: A 589 GLU cc_start: 0.7203 (mm-30) cc_final: 0.6824 (mm-30) REVERT: A 594 LEU cc_start: 0.8314 (mt) cc_final: 0.8012 (mt) REVERT: A 599 LEU cc_start: 0.7750 (tp) cc_final: 0.7432 (tp) REVERT: A 618 ASP cc_start: 0.7504 (m-30) cc_final: 0.7013 (t70) REVERT: A 635 LYS cc_start: 0.8373 (mtmt) cc_final: 0.8072 (ttmm) REVERT: A 647 LEU cc_start: 0.7705 (tt) cc_final: 0.7503 (tp) REVERT: A 680 SER cc_start: 0.8693 (m) cc_final: 0.8445 (t) REVERT: A 724 LYS cc_start: 0.8418 (tttt) cc_final: 0.8131 (ttpt) REVERT: A 743 SER cc_start: 0.8263 (m) cc_final: 0.7857 (t) REVERT: A 755 ARG cc_start: 0.8045 (mtm-85) cc_final: 0.7486 (mtm-85) REVERT: A 759 CYS cc_start: 0.8311 (t) cc_final: 0.7649 (t) REVERT: A 760 LYS cc_start: 0.8475 (tttt) cc_final: 0.7828 (tttp) REVERT: A 773 GLN cc_start: 0.7550 (tm-30) cc_final: 0.7006 (tm-30) REVERT: A 775 ILE cc_start: 0.8594 (tt) cc_final: 0.8360 (mt) REVERT: A 777 LYS cc_start: 0.8322 (mmtt) cc_final: 0.7951 (mmmt) REVERT: A 787 GLN cc_start: 0.7795 (mm-40) cc_final: 0.7558 (mm-40) REVERT: A 804 LYS cc_start: 0.7609 (pttp) cc_final: 0.7218 (pttp) REVERT: A 807 LYS cc_start: 0.7884 (mttt) cc_final: 0.7664 (mttt) REVERT: A 808 TYR cc_start: 0.7894 (m-80) cc_final: 0.7636 (m-80) REVERT: A 811 GLU cc_start: 0.7682 (tt0) cc_final: 0.7339 (tp30) REVERT: A 855 ARG cc_start: 0.7630 (ttp80) cc_final: 0.7356 (ttt-90) REVERT: A 1014 GLU cc_start: 0.7182 (mm-30) cc_final: 0.6891 (mm-30) REVERT: A 1039 GLU cc_start: 0.7456 (pt0) cc_final: 0.7093 (pt0) REVERT: A 1044 ARG cc_start: 0.7325 (mtp85) cc_final: 0.7123 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8131 (tt0) cc_final: 0.7897 (tt0) REVERT: A 1052 SER cc_start: 0.8162 (m) cc_final: 0.7697 (p) REVERT: A 1056 ARG cc_start: 0.7947 (ttm-80) cc_final: 0.7675 (ttm-80) REVERT: A 1057 ARG cc_start: 0.7572 (ptm160) cc_final: 0.7331 (ptt180) REVERT: A 1071 PHE cc_start: 0.7836 (m-80) cc_final: 0.7375 (m-10) REVERT: A 1076 ILE cc_start: 0.8725 (OUTLIER) cc_final: 0.8353 (tt) REVERT: A 1176 PHE cc_start: 0.7434 (m-80) cc_final: 0.7159 (m-80) REVERT: A 1192 VAL cc_start: 0.8323 (t) cc_final: 0.8110 (p) REVERT: A 1210 LYS cc_start: 0.6660 (mttt) cc_final: 0.5058 (mmtp) REVERT: A 1219 LEU cc_start: 0.8005 (tp) cc_final: 0.7543 (tp) REVERT: A 1222 ASN cc_start: 0.8465 (m-40) cc_final: 0.8260 (m-40) REVERT: A 1280 TRP cc_start: 0.7969 (m100) cc_final: 0.7640 (m100) REVERT: A 1313 LEU cc_start: 0.7863 (tp) cc_final: 0.7596 (mp) REVERT: A 1352 ARG cc_start: 0.7235 (mmt-90) cc_final: 0.7027 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7791 (m-10) cc_final: 0.7562 (m-10) REVERT: A 1365 TYR cc_start: 0.8500 (m-80) cc_final: 0.8143 (m-80) REVERT: A 1369 ILE cc_start: 0.6991 (mm) cc_final: 0.6720 (mt) REVERT: A 1380 MET cc_start: 0.6104 (mtp) cc_final: 0.5482 (mtp) REVERT: A 1391 ARG cc_start: 0.7131 (ttt180) cc_final: 0.6902 (ttt180) REVERT: B 40 GLU cc_start: 0.7004 (mt-10) cc_final: 0.6490 (mt-10) REVERT: B 42 TYR cc_start: 0.7648 (m-10) cc_final: 0.6740 (m-80) REVERT: B 90 GLU cc_start: 0.7317 (tt0) cc_final: 0.6697 (pt0) REVERT: B 108 VAL cc_start: 0.8269 (OUTLIER) cc_final: 0.8046 (p) REVERT: B 129 ARG cc_start: 0.7870 (mmt180) cc_final: 0.7439 (mtt-85) REVERT: B 163 HIS cc_start: 0.7507 (t-90) cc_final: 0.7032 (t-90) REVERT: B 194 GLU cc_start: 0.7096 (tt0) cc_final: 0.6342 (tm-30) REVERT: B 195 VAL cc_start: 0.8229 (t) cc_final: 0.7395 (m) REVERT: B 234 GLN cc_start: 0.7324 (tp40) cc_final: 0.6625 (tp40) REVERT: B 235 GLU cc_start: 0.7278 (mm-30) cc_final: 0.6978 (mm-30) REVERT: B 248 ILE cc_start: 0.7801 (pt) cc_final: 0.7582 (mm) REVERT: B 260 CYS cc_start: 0.7508 (p) cc_final: 0.7064 (p) REVERT: B 265 ASP cc_start: 0.7652 (m-30) cc_final: 0.7409 (m-30) REVERT: B 283 LEU cc_start: 0.8205 (tp) cc_final: 0.7839 (tt) REVERT: B 284 LEU cc_start: 0.7934 (mp) cc_final: 0.7700 (mt) REVERT: B 291 MET cc_start: 0.5294 (mtt) cc_final: 0.4600 (tmm) REVERT: B 298 LYS cc_start: 0.8332 (tttt) cc_final: 0.8039 (tttt) REVERT: B 299 ASP cc_start: 0.7106 (t0) cc_final: 0.6751 (t0) REVERT: B 301 ARG cc_start: 0.7330 (mtt180) cc_final: 0.6728 (mtm-85) REVERT: B 312 GLU cc_start: 0.7008 (mp0) cc_final: 0.6668 (mp0) REVERT: B 314 LEU cc_start: 0.8062 (tp) cc_final: 0.7651 (tp) REVERT: B 319 ASN cc_start: 0.7906 (m-40) cc_final: 0.7582 (t0) REVERT: B 326 SER cc_start: 0.8129 (t) cc_final: 0.7651 (p) REVERT: B 328 LEU cc_start: 0.7687 (mt) cc_final: 0.7428 (mt) REVERT: B 437 MET cc_start: 0.2855 (mmt) cc_final: 0.1289 (ppp) REVERT: B 723 LYS cc_start: 0.7585 (mttp) cc_final: 0.7368 (mttp) REVERT: B 727 GLN cc_start: 0.8458 (mm-40) cc_final: 0.8016 (mm110) REVERT: B 739 ARG cc_start: 0.7386 (ttp-110) cc_final: 0.7061 (ptm160) REVERT: B 750 THR cc_start: 0.8329 (t) cc_final: 0.8072 (p) REVERT: B 761 LEU cc_start: 0.8399 (mt) cc_final: 0.8105 (mm) REVERT: B 766 SER cc_start: 0.8683 (t) cc_final: 0.8426 (p) REVERT: B 784 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7249 (mm-30) REVERT: B 790 ASN cc_start: 0.7270 (p0) cc_final: 0.6997 (p0) REVERT: B 792 LEU cc_start: 0.8471 (mt) cc_final: 0.7865 (mt) REVERT: B 795 ASP cc_start: 0.7633 (t0) cc_final: 0.7062 (t70) REVERT: B 800 GLU cc_start: 0.7701 (tt0) cc_final: 0.7425 (tt0) REVERT: B 808 LEU cc_start: 0.8332 (mt) cc_final: 0.7898 (mt) REVERT: B 812 TYR cc_start: 0.7261 (m-10) cc_final: 0.6821 (m-10) REVERT: B 817 VAL cc_start: 0.8760 (t) cc_final: 0.8239 (m) REVERT: B 820 LYS cc_start: 0.8011 (mttt) cc_final: 0.7625 (mtpp) REVERT: B 824 ASP cc_start: 0.8159 (t0) cc_final: 0.7783 (t0) REVERT: B 830 ILE cc_start: 0.8674 (OUTLIER) cc_final: 0.8330 (mm) REVERT: B 831 VAL cc_start: 0.8520 (t) cc_final: 0.8168 (p) REVERT: B 864 LYS cc_start: 0.8327 (tttp) cc_final: 0.7407 (tttp) REVERT: B 872 SER cc_start: 0.8738 (t) cc_final: 0.8214 (m) REVERT: B 879 LYS cc_start: 0.7080 (mmtm) cc_final: 0.6750 (mmtm) REVERT: B 884 ILE cc_start: 0.7851 (OUTLIER) cc_final: 0.7314 (pt) REVERT: B 891 TYR cc_start: 0.7542 (m-10) cc_final: 0.6840 (m-10) REVERT: B 897 LYS cc_start: 0.8447 (mtmt) cc_final: 0.7981 (mtmt) REVERT: B 899 LEU cc_start: 0.7665 (mt) cc_final: 0.7409 (mp) REVERT: B 910 MET cc_start: 0.6739 (tpp) cc_final: 0.6468 (tpp) REVERT: B 913 TYR cc_start: 0.8246 (m-80) cc_final: 0.7396 (m-80) REVERT: B 915 LYS cc_start: 0.8028 (mmtt) cc_final: 0.7547 (mmmt) REVERT: B 936 LYS cc_start: 0.7366 (mmmt) cc_final: 0.7076 (mmmm) REVERT: B 943 GLU cc_start: 0.7556 (tt0) cc_final: 0.7312 (tm-30) REVERT: B 944 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6898 (mm-30) REVERT: B 958 GLU cc_start: 0.7476 (tp30) cc_final: 0.7132 (tp30) REVERT: B 1006 VAL cc_start: 0.8149 (OUTLIER) cc_final: 0.7926 (p) REVERT: B 1048 TYR cc_start: 0.8470 (t80) cc_final: 0.8089 (t80) REVERT: B 1049 ASN cc_start: 0.8191 (m-40) cc_final: 0.7976 (m110) REVERT: B 1063 LYS cc_start: 0.8641 (mmtt) cc_final: 0.8264 (mmtt) REVERT: B 1067 LYS cc_start: 0.8540 (mttt) cc_final: 0.8168 (mtpp) REVERT: B 1129 LEU cc_start: 0.8547 (mt) cc_final: 0.8210 (mt) REVERT: B 1135 GLU cc_start: 0.7813 (mm-30) cc_final: 0.7237 (mm-30) REVERT: B 1138 ARG cc_start: 0.7890 (mtp180) cc_final: 0.7543 (ttm110) REVERT: C 19 THR cc_start: 0.8892 (m) cc_final: 0.8547 (p) REVERT: C 58 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7272 (mt-10) REVERT: C 62 ARG cc_start: 0.7931 (mmm-85) cc_final: 0.7336 (mmm-85) REVERT: C 66 GLN cc_start: 0.8064 (mt0) cc_final: 0.7527 (mt0) REVERT: C 68 LEU cc_start: 0.8422 (mt) cc_final: 0.7920 (mt) REVERT: D 240 SER cc_start: 0.7855 (t) cc_final: 0.7642 (p) REVERT: E 1 MET cc_start: 0.6167 (mpt) cc_final: 0.5920 (mpt) REVERT: E 23 LYS cc_start: 0.7500 (OUTLIER) cc_final: 0.6955 (pttp) REVERT: E 31 MET cc_start: 0.5465 (mpp) cc_final: 0.5093 (mpp) REVERT: E 94 MET cc_start: 0.5709 (tpp) cc_final: 0.5219 (tpt) REVERT: E 101 LEU cc_start: 0.8865 (tp) cc_final: 0.8651 (tp) REVERT: E 113 MET cc_start: 0.6419 (ttp) cc_final: 0.6128 (ttp) REVERT: E 144 ARG cc_start: 0.6912 (OUTLIER) cc_final: 0.6619 (mmt90) REVERT: E 155 MET cc_start: 0.6533 (mmp) cc_final: 0.6006 (mmp) REVERT: E 168 ASN cc_start: 0.8687 (m110) cc_final: 0.8176 (m110) REVERT: E 171 LEU cc_start: 0.7788 (tp) cc_final: 0.7541 (tp) REVERT: E 174 ILE cc_start: 0.7857 (OUTLIER) cc_final: 0.7556 (mp) REVERT: E 176 LEU cc_start: 0.8664 (mt) cc_final: 0.8462 (mt) REVERT: E 177 ARG cc_start: 0.7896 (mmt90) cc_final: 0.7481 (ttm-80) REVERT: E 325 ILE cc_start: 0.8577 (tt) cc_final: 0.8306 (mp) REVERT: E 331 LEU cc_start: 0.8115 (mt) cc_final: 0.7830 (mt) REVERT: E 348 MET cc_start: 0.6788 (mmp) cc_final: 0.6573 (mmp) REVERT: E 376 LYS cc_start: 0.8207 (tttt) cc_final: 0.7783 (mttp) REVERT: E 386 LYS cc_start: 0.8609 (tttt) cc_final: 0.8386 (ttpt) REVERT: E 415 MET cc_start: 0.7653 (OUTLIER) cc_final: 0.7248 (tpp) REVERT: E 427 MET cc_start: 0.7961 (tpp) cc_final: 0.7487 (mmm) REVERT: E 447 TRP cc_start: 0.7745 (t60) cc_final: 0.7513 (t-100) REVERT: E 450 GLU cc_start: 0.7061 (tp30) cc_final: 0.6268 (tp30) REVERT: E 475 GLU cc_start: 0.7691 (tt0) cc_final: 0.7465 (tt0) REVERT: E 484 ARG cc_start: 0.7602 (ttm110) cc_final: 0.6979 (ttm110) REVERT: E 485 ARG cc_start: 0.7856 (mmt90) cc_final: 0.7583 (mmm-85) REVERT: E 489 LEU cc_start: 0.8734 (tt) cc_final: 0.8488 (tp) REVERT: E 493 LEU cc_start: 0.7953 (mt) cc_final: 0.7535 (mt) REVERT: E 494 GLU cc_start: 0.6654 (mp0) cc_final: 0.6387 (mp0) REVERT: E 570 GLU cc_start: 0.7389 (tt0) cc_final: 0.7146 (tt0) REVERT: E 571 MET cc_start: 0.7169 (tpp) cc_final: 0.6264 (tpp) REVERT: E 572 MET cc_start: 0.7891 (mtm) cc_final: 0.7598 (mpp) REVERT: E 589 GLU cc_start: 0.7203 (mm-30) cc_final: 0.6847 (mm-30) REVERT: E 594 LEU cc_start: 0.8111 (mt) cc_final: 0.7805 (mt) REVERT: E 599 LEU cc_start: 0.7635 (tp) cc_final: 0.7401 (tp) REVERT: E 622 PHE cc_start: 0.7843 (m-80) cc_final: 0.7500 (m-10) REVERT: E 663 LEU cc_start: 0.8610 (mt) cc_final: 0.8391 (mt) REVERT: E 679 LYS cc_start: 0.8627 (mtmt) cc_final: 0.8180 (mtpp) REVERT: E 683 GLN cc_start: 0.8117 (mm-40) cc_final: 0.7523 (mm-40) REVERT: E 724 LYS cc_start: 0.8426 (tttt) cc_final: 0.8212 (ttpt) REVERT: E 743 SER cc_start: 0.8351 (m) cc_final: 0.7906 (t) REVERT: E 759 CYS cc_start: 0.8409 (t) cc_final: 0.7963 (t) REVERT: E 760 LYS cc_start: 0.8418 (tttt) cc_final: 0.7699 (tttp) REVERT: E 767 ARG cc_start: 0.7721 (mtm-85) cc_final: 0.7508 (mtp180) REVERT: E 770 THR cc_start: 0.7998 (m) cc_final: 0.7773 (m) REVERT: E 773 GLN cc_start: 0.7482 (tm-30) cc_final: 0.6861 (tp40) REVERT: E 777 LYS cc_start: 0.8377 (mmtt) cc_final: 0.8021 (mmmt) REVERT: E 787 GLN cc_start: 0.7851 (mm-40) cc_final: 0.7585 (mm-40) REVERT: E 807 LYS cc_start: 0.7989 (ttpt) cc_final: 0.7709 (ptmt) REVERT: E 808 TYR cc_start: 0.7864 (m-80) cc_final: 0.7404 (m-80) REVERT: E 811 GLU cc_start: 0.7742 (tt0) cc_final: 0.7308 (tp30) REVERT: E 813 ILE cc_start: 0.8600 (mt) cc_final: 0.8374 (tt) REVERT: E 1014 GLU cc_start: 0.7200 (mm-30) cc_final: 0.6857 (mm-30) REVERT: E 1052 SER cc_start: 0.8116 (m) cc_final: 0.7634 (p) REVERT: E 1056 ARG cc_start: 0.7936 (ttm-80) cc_final: 0.7639 (tpp80) REVERT: E 1071 PHE cc_start: 0.7883 (m-80) cc_final: 0.7328 (m-80) REVERT: E 1076 ILE cc_start: 0.8770 (OUTLIER) cc_final: 0.8282 (tp) REVERT: E 1166 MET cc_start: 0.7720 (mmm) cc_final: 0.7371 (tpp) REVERT: E 1172 MET cc_start: 0.7053 (mtm) cc_final: 0.6812 (mtp) REVERT: E 1219 LEU cc_start: 0.8116 (tp) cc_final: 0.7570 (tp) REVERT: E 1332 SER cc_start: 0.7129 (m) cc_final: 0.6908 (t) REVERT: E 1336 THR cc_start: 0.8560 (m) cc_final: 0.8119 (p) REVERT: E 1351 LYS cc_start: 0.8023 (mmtt) cc_final: 0.7811 (mmtt) REVERT: E 1352 ARG cc_start: 0.7286 (mmt-90) cc_final: 0.7033 (mmt-90) REVERT: E 1391 ARG cc_start: 0.7047 (ttt180) cc_final: 0.6690 (ttt180) REVERT: E 1392 GLN cc_start: 0.7575 (mt0) cc_final: 0.7320 (mm110) REVERT: F 1 MET cc_start: 0.6243 (OUTLIER) cc_final: 0.5485 (ptt) REVERT: F 16 ASN cc_start: 0.6938 (m-40) cc_final: 0.6728 (m110) REVERT: F 42 TYR cc_start: 0.7700 (m-10) cc_final: 0.7010 (m-80) REVERT: F 60 LYS cc_start: 0.7222 (mttt) cc_final: 0.6704 (ttmm) REVERT: F 61 ILE cc_start: 0.8186 (mt) cc_final: 0.7948 (mt) REVERT: F 63 VAL cc_start: 0.8116 (t) cc_final: 0.7781 (p) REVERT: F 68 ARG cc_start: 0.7908 (ttm110) cc_final: 0.7681 (ttp80) REVERT: F 90 GLU cc_start: 0.7492 (tt0) cc_final: 0.7278 (tt0) REVERT: F 108 VAL cc_start: 0.8323 (OUTLIER) cc_final: 0.8113 (p) REVERT: F 120 ILE cc_start: 0.8509 (mt) cc_final: 0.8230 (mp) REVERT: F 194 GLU cc_start: 0.7037 (tt0) cc_final: 0.6314 (tm-30) REVERT: F 195 VAL cc_start: 0.8194 (t) cc_final: 0.7553 (m) REVERT: F 196 SER cc_start: 0.7858 (t) cc_final: 0.7320 (p) REVERT: F 234 GLN cc_start: 0.7346 (tp40) cc_final: 0.6438 (tp40) REVERT: F 260 CYS cc_start: 0.7407 (p) cc_final: 0.6998 (p) REVERT: F 262 ASN cc_start: 0.7735 (p0) cc_final: 0.7352 (t0) REVERT: F 276 MET cc_start: 0.7649 (mtp) cc_final: 0.7322 (mtp) REVERT: F 283 LEU cc_start: 0.8346 (tp) cc_final: 0.8010 (tt) REVERT: F 284 LEU cc_start: 0.8057 (mp) cc_final: 0.7820 (mt) REVERT: F 301 ARG cc_start: 0.7341 (mtt180) cc_final: 0.6787 (mtm-85) REVERT: F 312 GLU cc_start: 0.6856 (mp0) cc_final: 0.6230 (mp0) REVERT: F 314 LEU cc_start: 0.8023 (tp) cc_final: 0.7761 (tp) REVERT: F 328 LEU cc_start: 0.7842 (mt) cc_final: 0.7433 (mt) REVERT: F 354 THR cc_start: 0.8211 (m) cc_final: 0.8004 (t) REVERT: F 362 MET cc_start: 0.7562 (mtm) cc_final: 0.7313 (mtm) REVERT: F 437 MET cc_start: 0.3512 (mtp) cc_final: 0.3023 (ppp) REVERT: F 581 MET cc_start: 0.2671 (tpp) cc_final: 0.1949 (tpp) REVERT: F 735 VAL cc_start: 0.7971 (t) cc_final: 0.7741 (m) REVERT: F 738 SER cc_start: 0.8252 (t) cc_final: 0.7839 (p) REVERT: F 761 LEU cc_start: 0.8544 (mt) cc_final: 0.8173 (mm) REVERT: F 790 ASN cc_start: 0.7206 (p0) cc_final: 0.6998 (p0) REVERT: F 791 LEU cc_start: 0.8623 (tp) cc_final: 0.8365 (tp) REVERT: F 792 LEU cc_start: 0.8471 (mt) cc_final: 0.7904 (mt) REVERT: F 795 ASP cc_start: 0.7579 (t0) cc_final: 0.6952 (t0) REVERT: F 796 GLN cc_start: 0.7001 (OUTLIER) cc_final: 0.6534 (tp-100) REVERT: F 800 GLU cc_start: 0.7713 (tt0) cc_final: 0.7358 (tt0) REVERT: F 808 LEU cc_start: 0.8021 (mt) cc_final: 0.7706 (mt) REVERT: F 812 TYR cc_start: 0.6712 (m-10) cc_final: 0.6386 (m-10) REVERT: F 817 VAL cc_start: 0.8843 (t) cc_final: 0.8419 (m) REVERT: F 821 LEU cc_start: 0.8246 (mt) cc_final: 0.7979 (mt) REVERT: F 824 ASP cc_start: 0.7955 (t0) cc_final: 0.7745 (t0) REVERT: F 831 VAL cc_start: 0.8572 (t) cc_final: 0.8267 (p) REVERT: F 835 MET cc_start: 0.7745 (mmt) cc_final: 0.7502 (mmt) REVERT: F 844 LYS cc_start: 0.8126 (mttt) cc_final: 0.7899 (mttt) REVERT: F 855 ASP cc_start: 0.7805 (m-30) cc_final: 0.7442 (t0) REVERT: F 857 LYS cc_start: 0.8612 (tttt) cc_final: 0.8314 (tttt) REVERT: F 872 SER cc_start: 0.8689 (t) cc_final: 0.8113 (m) REVERT: F 879 LYS cc_start: 0.6876 (mmtm) cc_final: 0.6489 (mmtm) REVERT: F 884 ILE cc_start: 0.7856 (OUTLIER) cc_final: 0.7401 (pt) REVERT: F 897 LYS cc_start: 0.8445 (mtmt) cc_final: 0.7989 (mtmt) REVERT: F 902 GLU cc_start: 0.7280 (tp30) cc_final: 0.7077 (tp30) REVERT: F 910 MET cc_start: 0.6918 (tpp) cc_final: 0.6541 (tpp) REVERT: F 913 TYR cc_start: 0.8229 (m-80) cc_final: 0.7303 (m-80) REVERT: F 915 LYS cc_start: 0.8014 (mmtt) cc_final: 0.7223 (mmtt) REVERT: F 929 SER cc_start: 0.8104 (t) cc_final: 0.7895 (m) REVERT: F 953 TRP cc_start: 0.8276 (m100) cc_final: 0.7939 (m100) REVERT: F 959 ILE cc_start: 0.7957 (mt) cc_final: 0.7554 (mp) REVERT: F 995 VAL cc_start: 0.8200 (OUTLIER) cc_final: 0.7840 (p) REVERT: F 1006 VAL cc_start: 0.8207 (OUTLIER) cc_final: 0.7921 (p) REVERT: F 1048 TYR cc_start: 0.8395 (t80) cc_final: 0.8065 (t80) REVERT: F 1057 ARG cc_start: 0.7624 (mmm160) cc_final: 0.7386 (tpp80) REVERT: F 1063 LYS cc_start: 0.8448 (mmtt) cc_final: 0.8096 (mmtt) REVERT: F 1067 LYS cc_start: 0.8682 (mttt) cc_final: 0.8179 (mmmm) REVERT: F 1106 GLN cc_start: 0.8347 (pt0) cc_final: 0.7645 (pp30) REVERT: F 1128 ASP cc_start: 0.7849 (m-30) cc_final: 0.7197 (t0) REVERT: F 1129 LEU cc_start: 0.8586 (mt) cc_final: 0.8366 (mt) REVERT: F 1135 GLU cc_start: 0.7713 (mm-30) cc_final: 0.7508 (tm-30) REVERT: F 1138 ARG cc_start: 0.7933 (mtp180) cc_final: 0.7636 (ttm-80) REVERT: G 19 THR cc_start: 0.8869 (m) cc_final: 0.8593 (p) REVERT: G 36 ARG cc_start: 0.7795 (mtm180) cc_final: 0.7405 (mtm180) REVERT: G 64 LEU cc_start: 0.7849 (mt) cc_final: 0.7260 (mt) REVERT: G 68 LEU cc_start: 0.8387 (mt) cc_final: 0.7975 (mt) REVERT: H 179 LEU cc_start: 0.7869 (tp) cc_final: 0.7611 (tp) REVERT: H 240 SER cc_start: 0.7744 (t) cc_final: 0.7396 (p) outliers start: 95 outliers final: 46 residues processed: 1217 average time/residue: 0.5352 time to fit residues: 1037.7720 Evaluate side-chains 1199 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 1136 time to evaluate : 3.770 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 390 GLU Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 685 ILE Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1294 LEU Chi-restraints excluded: chain B residue 64 MET Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 372 GLN Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 830 ILE Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain D residue 99 LYS Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 144 ARG Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 685 ILE Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1294 LEU Chi-restraints excluded: chain E residue 1356 ASP Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 57 MET Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 275 ASP Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 796 GLN Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1049 ASN Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain G residue 61 ILE Chi-restraints excluded: chain H residue 99 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 454 optimal weight: 3.9990 chunk 346 optimal weight: 4.9990 chunk 238 optimal weight: 0.9990 chunk 50 optimal weight: 2.9990 chunk 219 optimal weight: 0.8980 chunk 309 optimal weight: 0.9990 chunk 461 optimal weight: 0.9990 chunk 489 optimal weight: 4.9990 chunk 241 optimal weight: 0.9980 chunk 437 optimal weight: 3.9990 chunk 131 optimal weight: 0.0170 overall best weight: 0.7822 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1074 HIS A1140 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** B 370 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 677 ASN B 796 GLN B 806 GLN B 845 GLN ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1174 HIS E1392 GLN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 241 ASN F 600 HIS F 711 HIS F 796 GLN ** G 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6830 moved from start: 0.3101 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 41104 Z= 0.179 Angle : 0.609 9.681 55684 Z= 0.315 Chirality : 0.045 0.249 6294 Planarity : 0.004 0.053 7182 Dihedral : 5.488 38.586 5462 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 12.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.05 % Favored : 91.95 % Rotamer: Outliers : 2.57 % Allowed : 13.15 % Favored : 84.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -2.81 (0.11), residues: 5044 helix: -1.18 (0.14), residues: 1338 sheet: -1.58 (0.16), residues: 1124 loop : -2.39 (0.12), residues: 2582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 137 HIS 0.009 0.001 HIS E1174 PHE 0.028 0.001 PHE D 193 TYR 0.028 0.001 TYR E 49 ARG 0.007 0.000 ARG E1018 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1268 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 1153 time to evaluate : 3.463 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 23 LYS cc_start: 0.7649 (pttt) cc_final: 0.7361 (pttt) REVERT: A 113 MET cc_start: 0.6359 (ttp) cc_final: 0.6117 (ttp) REVERT: A 155 MET cc_start: 0.6306 (mmp) cc_final: 0.5574 (mmp) REVERT: A 170 GLN cc_start: 0.7750 (mt0) cc_final: 0.7314 (tt0) REVERT: A 176 LEU cc_start: 0.8614 (mt) cc_final: 0.8339 (mt) REVERT: A 181 GLU cc_start: 0.8202 (mt-10) cc_final: 0.7487 (pt0) REVERT: A 185 GLN cc_start: 0.7270 (mm-40) cc_final: 0.6903 (mm-40) REVERT: A 331 LEU cc_start: 0.7934 (mt) cc_final: 0.7634 (mt) REVERT: A 344 LEU cc_start: 0.8085 (tp) cc_final: 0.7815 (tp) REVERT: A 347 PHE cc_start: 0.8336 (m-10) cc_final: 0.7798 (m-80) REVERT: A 348 MET cc_start: 0.7043 (mtp) cc_final: 0.6718 (mtp) REVERT: A 354 GLU cc_start: 0.8212 (mt-10) cc_final: 0.7830 (pt0) REVERT: A 376 LYS cc_start: 0.8133 (tttt) cc_final: 0.7687 (mttm) REVERT: A 377 HIS cc_start: 0.7942 (t-170) cc_final: 0.7735 (t70) REVERT: A 427 MET cc_start: 0.7580 (mmm) cc_final: 0.7185 (mmm) REVERT: A 447 TRP cc_start: 0.7790 (t60) cc_final: 0.7456 (t-100) REVERT: A 450 GLU cc_start: 0.6905 (tp30) cc_final: 0.6308 (tp30) REVERT: A 462 MET cc_start: 0.7405 (mmm) cc_final: 0.6800 (mmm) REVERT: A 466 ILE cc_start: 0.8777 (mp) cc_final: 0.8561 (mp) REVERT: A 484 ARG cc_start: 0.7593 (ttm110) cc_final: 0.7004 (ttm110) REVERT: A 489 LEU cc_start: 0.8688 (tt) cc_final: 0.8319 (tp) REVERT: A 493 LEU cc_start: 0.8087 (mt) cc_final: 0.7729 (mt) REVERT: A 540 LYS cc_start: 0.7960 (mttt) cc_final: 0.7505 (mtmm) REVERT: A 542 SER cc_start: 0.8184 (m) cc_final: 0.7901 (p) REVERT: A 571 MET cc_start: 0.7231 (tpp) cc_final: 0.6287 (tpp) REVERT: A 574 PHE cc_start: 0.7503 (t80) cc_final: 0.7112 (t80) REVERT: A 589 GLU cc_start: 0.7262 (mm-30) cc_final: 0.6854 (mm-30) REVERT: A 594 LEU cc_start: 0.8295 (mt) cc_final: 0.8004 (mt) REVERT: A 599 LEU cc_start: 0.7703 (tp) cc_final: 0.7426 (tp) REVERT: A 618 ASP cc_start: 0.7536 (m-30) cc_final: 0.7016 (t70) REVERT: A 635 LYS cc_start: 0.8386 (mtmt) cc_final: 0.8115 (ttmm) REVERT: A 647 LEU cc_start: 0.7756 (tt) cc_final: 0.7533 (tp) REVERT: A 680 SER cc_start: 0.8705 (m) cc_final: 0.8491 (t) REVERT: A 683 GLN cc_start: 0.8064 (mm-40) cc_final: 0.7834 (mm-40) REVERT: A 724 LYS cc_start: 0.8419 (tttt) cc_final: 0.8111 (ttpt) REVERT: A 743 SER cc_start: 0.8247 (m) cc_final: 0.7739 (t) REVERT: A 755 ARG cc_start: 0.8041 (mtm-85) cc_final: 0.7403 (mtm-85) REVERT: A 759 CYS cc_start: 0.8297 (t) cc_final: 0.7616 (t) REVERT: A 760 LYS cc_start: 0.8471 (tttt) cc_final: 0.7826 (tttp) REVERT: A 767 ARG cc_start: 0.7860 (mtp180) cc_final: 0.7646 (mtp180) REVERT: A 773 GLN cc_start: 0.7580 (tm-30) cc_final: 0.6898 (tp40) REVERT: A 775 ILE cc_start: 0.8638 (tt) cc_final: 0.8365 (mt) REVERT: A 777 LYS cc_start: 0.8336 (mmtt) cc_final: 0.7941 (mmmt) REVERT: A 787 GLN cc_start: 0.7834 (mm-40) cc_final: 0.7573 (mm-40) REVERT: A 804 LYS cc_start: 0.7661 (pttp) cc_final: 0.7234 (pttp) REVERT: A 807 LYS cc_start: 0.7855 (mttt) cc_final: 0.7630 (mttt) REVERT: A 808 TYR cc_start: 0.7854 (m-80) cc_final: 0.7615 (m-80) REVERT: A 811 GLU cc_start: 0.7643 (tt0) cc_final: 0.7323 (tp30) REVERT: A 855 ARG cc_start: 0.7651 (ttp80) cc_final: 0.7411 (ttp-170) REVERT: A 1014 GLU cc_start: 0.7169 (mm-30) cc_final: 0.6859 (mm-30) REVERT: A 1044 ARG cc_start: 0.7359 (mtp85) cc_final: 0.7062 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8170 (tt0) cc_final: 0.7892 (tt0) REVERT: A 1052 SER cc_start: 0.8175 (m) cc_final: 0.7709 (p) REVERT: A 1056 ARG cc_start: 0.7973 (ttm-80) cc_final: 0.7743 (ttm-80) REVERT: A 1057 ARG cc_start: 0.7609 (ptm160) cc_final: 0.7396 (ptt180) REVERT: A 1071 PHE cc_start: 0.7856 (m-80) cc_final: 0.7478 (m-80) REVERT: A 1076 ILE cc_start: 0.8724 (OUTLIER) cc_final: 0.8381 (tt) REVERT: A 1104 ARG cc_start: 0.7308 (mmt90) cc_final: 0.7034 (mmt90) REVERT: A 1176 PHE cc_start: 0.7440 (m-80) cc_final: 0.7170 (m-80) REVERT: A 1191 ARG cc_start: 0.8042 (mmt90) cc_final: 0.7640 (mtt90) REVERT: A 1192 VAL cc_start: 0.8348 (t) cc_final: 0.8131 (p) REVERT: A 1210 LYS cc_start: 0.6416 (mttt) cc_final: 0.4951 (tppt) REVERT: A 1219 LEU cc_start: 0.7977 (tp) cc_final: 0.7558 (tp) REVERT: A 1222 ASN cc_start: 0.8470 (m-40) cc_final: 0.8249 (m-40) REVERT: A 1248 SER cc_start: 0.8729 (m) cc_final: 0.8434 (p) REVERT: A 1280 TRP cc_start: 0.7964 (m100) cc_final: 0.7632 (m100) REVERT: A 1313 LEU cc_start: 0.7887 (tp) cc_final: 0.7640 (mp) REVERT: A 1352 ARG cc_start: 0.7224 (mmt-90) cc_final: 0.6989 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7818 (m-10) cc_final: 0.7343 (m-10) REVERT: A 1362 LYS cc_start: 0.7913 (mttp) cc_final: 0.7513 (mtmt) REVERT: A 1365 TYR cc_start: 0.8504 (m-80) cc_final: 0.8187 (m-80) REVERT: A 1369 ILE cc_start: 0.6998 (mm) cc_final: 0.6720 (mt) REVERT: A 1371 ASN cc_start: 0.7567 (t0) cc_final: 0.7187 (t0) REVERT: A 1392 GLN cc_start: 0.7748 (mm-40) cc_final: 0.7545 (mm110) REVERT: B 40 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6435 (mt-10) REVERT: B 42 TYR cc_start: 0.7644 (m-10) cc_final: 0.6598 (m-80) REVERT: B 60 LYS cc_start: 0.7692 (OUTLIER) cc_final: 0.7284 (mtmt) REVERT: B 68 ARG cc_start: 0.7822 (ttm110) cc_final: 0.7541 (ttp80) REVERT: B 90 GLU cc_start: 0.7278 (tt0) cc_final: 0.6669 (pt0) REVERT: B 131 ILE cc_start: 0.8103 (mt) cc_final: 0.7877 (mm) REVERT: B 163 HIS cc_start: 0.7466 (t-90) cc_final: 0.7046 (t-90) REVERT: B 194 GLU cc_start: 0.7086 (tt0) cc_final: 0.6314 (tm-30) REVERT: B 195 VAL cc_start: 0.8239 (t) cc_final: 0.7456 (m) REVERT: B 234 GLN cc_start: 0.7393 (tp40) cc_final: 0.6638 (tp40) REVERT: B 235 GLU cc_start: 0.7254 (mm-30) cc_final: 0.6926 (mm-30) REVERT: B 243 ASP cc_start: 0.6738 (p0) cc_final: 0.4613 (p0) REVERT: B 244 LYS cc_start: 0.7730 (mmtt) cc_final: 0.7107 (mmtt) REVERT: B 248 ILE cc_start: 0.7821 (pt) cc_final: 0.7584 (mm) REVERT: B 260 CYS cc_start: 0.7388 (p) cc_final: 0.7054 (p) REVERT: B 265 ASP cc_start: 0.7708 (m-30) cc_final: 0.7459 (m-30) REVERT: B 291 MET cc_start: 0.5283 (mtt) cc_final: 0.4588 (tmm) REVERT: B 299 ASP cc_start: 0.7104 (t0) cc_final: 0.6736 (t0) REVERT: B 301 ARG cc_start: 0.7306 (mtt180) cc_final: 0.6688 (mtm-85) REVERT: B 312 GLU cc_start: 0.7112 (mp0) cc_final: 0.6303 (mp0) REVERT: B 319 ASN cc_start: 0.7890 (m-40) cc_final: 0.7602 (t0) REVERT: B 326 SER cc_start: 0.8114 (t) cc_final: 0.7343 (p) REVERT: B 328 LEU cc_start: 0.7696 (mt) cc_final: 0.7389 (mt) REVERT: B 365 VAL cc_start: 0.7973 (t) cc_final: 0.7586 (p) REVERT: B 437 MET cc_start: 0.2835 (mmt) cc_final: 0.2553 (mmp) REVERT: B 726 TYR cc_start: 0.6854 (t80) cc_final: 0.6562 (t80) REVERT: B 727 GLN cc_start: 0.8410 (mm-40) cc_final: 0.7983 (mm110) REVERT: B 739 ARG cc_start: 0.7527 (ttp-110) cc_final: 0.7025 (ptm-80) REVERT: B 761 LEU cc_start: 0.8411 (mt) cc_final: 0.8073 (mm) REVERT: B 766 SER cc_start: 0.8742 (t) cc_final: 0.8317 (p) REVERT: B 784 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7274 (mm-30) REVERT: B 792 LEU cc_start: 0.8509 (mt) cc_final: 0.7869 (mt) REVERT: B 795 ASP cc_start: 0.7625 (t0) cc_final: 0.7094 (t70) REVERT: B 800 GLU cc_start: 0.7809 (tt0) cc_final: 0.7484 (tt0) REVERT: B 808 LEU cc_start: 0.8329 (mt) cc_final: 0.7836 (mt) REVERT: B 811 GLU cc_start: 0.7091 (tt0) cc_final: 0.6741 (tt0) REVERT: B 812 TYR cc_start: 0.7308 (m-10) cc_final: 0.6872 (m-10) REVERT: B 817 VAL cc_start: 0.8778 (t) cc_final: 0.8274 (m) REVERT: B 824 ASP cc_start: 0.8149 (t0) cc_final: 0.7782 (t0) REVERT: B 831 VAL cc_start: 0.8350 (t) cc_final: 0.7936 (p) REVERT: B 845 GLN cc_start: 0.7622 (mm110) cc_final: 0.7377 (mm-40) REVERT: B 864 LYS cc_start: 0.8308 (tttp) cc_final: 0.7713 (ttmm) REVERT: B 872 SER cc_start: 0.8679 (t) cc_final: 0.8086 (m) REVERT: B 879 LYS cc_start: 0.7131 (mmtm) cc_final: 0.6743 (mmtm) REVERT: B 884 ILE cc_start: 0.7961 (OUTLIER) cc_final: 0.7404 (pt) REVERT: B 891 TYR cc_start: 0.7655 (m-10) cc_final: 0.7044 (m-10) REVERT: B 897 LYS cc_start: 0.8470 (mtmt) cc_final: 0.8001 (mtmt) REVERT: B 899 LEU cc_start: 0.7680 (mt) cc_final: 0.7291 (mp) REVERT: B 917 LYS cc_start: 0.7925 (tptm) cc_final: 0.7560 (tppt) REVERT: B 936 LYS cc_start: 0.7418 (mmmt) cc_final: 0.7183 (mmmm) REVERT: B 944 GLU cc_start: 0.7129 (mt-10) cc_final: 0.6900 (mp0) REVERT: B 989 ARG cc_start: 0.7412 (ptm160) cc_final: 0.7037 (mtm-85) REVERT: B 1006 VAL cc_start: 0.8244 (OUTLIER) cc_final: 0.8011 (p) REVERT: B 1048 TYR cc_start: 0.8487 (t80) cc_final: 0.8085 (t80) REVERT: B 1049 ASN cc_start: 0.8199 (m-40) cc_final: 0.7998 (m110) REVERT: B 1063 LYS cc_start: 0.8546 (mmtt) cc_final: 0.8213 (mmmt) REVERT: B 1067 LYS cc_start: 0.8556 (mttt) cc_final: 0.8095 (mtpp) REVERT: B 1134 GLU cc_start: 0.7309 (pp20) cc_final: 0.6564 (pp20) REVERT: B 1135 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7151 (mm-30) REVERT: B 1138 ARG cc_start: 0.7894 (mtp180) cc_final: 0.7601 (ttm110) REVERT: C 19 THR cc_start: 0.8970 (m) cc_final: 0.8689 (p) REVERT: C 68 LEU cc_start: 0.8406 (mt) cc_final: 0.7917 (mt) REVERT: D 137 TRP cc_start: 0.7356 (p90) cc_final: 0.7127 (p90) REVERT: D 240 SER cc_start: 0.7818 (t) cc_final: 0.7596 (p) REVERT: D 265 ILE cc_start: 0.4990 (OUTLIER) cc_final: 0.4681 (pt) REVERT: E 1 MET cc_start: 0.6309 (mpt) cc_final: 0.6080 (mpt) REVERT: E 23 LYS cc_start: 0.7496 (OUTLIER) cc_final: 0.6945 (pttp) REVERT: E 31 MET cc_start: 0.5447 (mpp) cc_final: 0.4992 (mpp) REVERT: E 94 MET cc_start: 0.5699 (tpp) cc_final: 0.5235 (tpt) REVERT: E 101 LEU cc_start: 0.8878 (tp) cc_final: 0.8637 (tp) REVERT: E 113 MET cc_start: 0.6430 (ttp) cc_final: 0.6186 (ttp) REVERT: E 144 ARG cc_start: 0.6950 (OUTLIER) cc_final: 0.6429 (mtt-85) REVERT: E 168 ASN cc_start: 0.8705 (m110) cc_final: 0.8247 (m-40) REVERT: E 171 LEU cc_start: 0.7728 (tp) cc_final: 0.7498 (tp) REVERT: E 174 ILE cc_start: 0.7916 (OUTLIER) cc_final: 0.7633 (mp) REVERT: E 176 LEU cc_start: 0.8693 (mt) cc_final: 0.8475 (mt) REVERT: E 177 ARG cc_start: 0.7916 (mmt90) cc_final: 0.7497 (ttm-80) REVERT: E 331 LEU cc_start: 0.8077 (mt) cc_final: 0.7868 (mt) REVERT: E 348 MET cc_start: 0.6824 (mmp) cc_final: 0.6609 (mmp) REVERT: E 369 LEU cc_start: 0.7698 (tp) cc_final: 0.7293 (tp) REVERT: E 376 LYS cc_start: 0.8228 (tttt) cc_final: 0.7789 (mttp) REVERT: E 390 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7504 (mm-30) REVERT: E 415 MET cc_start: 0.7654 (OUTLIER) cc_final: 0.7272 (tpp) REVERT: E 421 SER cc_start: 0.7706 (m) cc_final: 0.7040 (p) REVERT: E 427 MET cc_start: 0.7915 (tpp) cc_final: 0.7497 (mmm) REVERT: E 447 TRP cc_start: 0.7783 (t60) cc_final: 0.7488 (t-100) REVERT: E 450 GLU cc_start: 0.7046 (tp30) cc_final: 0.6262 (tp30) REVERT: E 484 ARG cc_start: 0.7651 (ttm110) cc_final: 0.7039 (ttm110) REVERT: E 485 ARG cc_start: 0.7878 (mmt90) cc_final: 0.7630 (mmm-85) REVERT: E 489 LEU cc_start: 0.8710 (tt) cc_final: 0.8483 (tp) REVERT: E 493 LEU cc_start: 0.7981 (mt) cc_final: 0.7462 (mt) REVERT: E 494 GLU cc_start: 0.6677 (mp0) cc_final: 0.6288 (mp0) REVERT: E 525 ARG cc_start: 0.7345 (ttt180) cc_final: 0.6999 (ttt-90) REVERT: E 535 LYS cc_start: 0.7968 (tptt) cc_final: 0.7617 (tppt) REVERT: E 542 SER cc_start: 0.8421 (m) cc_final: 0.8121 (p) REVERT: E 570 GLU cc_start: 0.7407 (tt0) cc_final: 0.7168 (tt0) REVERT: E 571 MET cc_start: 0.7182 (tpp) cc_final: 0.6294 (tpp) REVERT: E 572 MET cc_start: 0.7925 (mtm) cc_final: 0.7627 (mpp) REVERT: E 589 GLU cc_start: 0.7230 (mm-30) cc_final: 0.6848 (mm-30) REVERT: E 594 LEU cc_start: 0.8104 (mt) cc_final: 0.7803 (mt) REVERT: E 603 LEU cc_start: 0.8616 (tp) cc_final: 0.8407 (tp) REVERT: E 622 PHE cc_start: 0.7764 (m-80) cc_final: 0.7533 (m-10) REVERT: E 663 LEU cc_start: 0.8596 (mt) cc_final: 0.8377 (mt) REVERT: E 679 LYS cc_start: 0.8594 (mtmt) cc_final: 0.8223 (mtpp) REVERT: E 683 GLN cc_start: 0.8106 (mm-40) cc_final: 0.7462 (mm-40) REVERT: E 724 LYS cc_start: 0.8448 (tttt) cc_final: 0.8223 (ttpt) REVERT: E 743 SER cc_start: 0.8352 (m) cc_final: 0.7744 (t) REVERT: E 745 LYS cc_start: 0.7905 (mptt) cc_final: 0.7704 (mmtt) REVERT: E 755 ARG cc_start: 0.7753 (mtm-85) cc_final: 0.7004 (mtm-85) REVERT: E 759 CYS cc_start: 0.8413 (t) cc_final: 0.7835 (t) REVERT: E 760 LYS cc_start: 0.8447 (tttt) cc_final: 0.7680 (tttm) REVERT: E 767 ARG cc_start: 0.7714 (mtm-85) cc_final: 0.7463 (mtp180) REVERT: E 770 THR cc_start: 0.8033 (m) cc_final: 0.7790 (m) REVERT: E 777 LYS cc_start: 0.8392 (mmtt) cc_final: 0.8141 (mmmt) REVERT: E 787 GLN cc_start: 0.7880 (mm-40) cc_final: 0.7605 (mm-40) REVERT: E 807 LYS cc_start: 0.7904 (ttpt) cc_final: 0.7689 (ptmt) REVERT: E 808 TYR cc_start: 0.7845 (m-80) cc_final: 0.7358 (m-80) REVERT: E 811 GLU cc_start: 0.7756 (tt0) cc_final: 0.7366 (tp30) REVERT: E 813 ILE cc_start: 0.8621 (mt) cc_final: 0.8403 (tt) REVERT: E 1014 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6840 (mm-30) REVERT: E 1052 SER cc_start: 0.8130 (m) cc_final: 0.7647 (p) REVERT: E 1056 ARG cc_start: 0.7994 (ttm-80) cc_final: 0.7672 (tpp80) REVERT: E 1063 TYR cc_start: 0.8124 (m-80) cc_final: 0.7913 (m-80) REVERT: E 1071 PHE cc_start: 0.7896 (m-80) cc_final: 0.7357 (m-80) REVERT: E 1076 ILE cc_start: 0.8743 (tt) cc_final: 0.8246 (tp) REVERT: E 1166 MET cc_start: 0.7726 (mmm) cc_final: 0.7380 (tpp) REVERT: E 1219 LEU cc_start: 0.8021 (tp) cc_final: 0.7503 (tp) REVERT: E 1336 THR cc_start: 0.8539 (m) cc_final: 0.8110 (p) REVERT: E 1362 LYS cc_start: 0.8010 (mttp) cc_final: 0.7736 (mtmt) REVERT: E 1391 ARG cc_start: 0.7073 (ttt180) cc_final: 0.6677 (ttt180) REVERT: E 1392 GLN cc_start: 0.7637 (mt0) cc_final: 0.7344 (mm110) REVERT: F 1 MET cc_start: 0.6137 (ptp) cc_final: 0.5411 (ptt) REVERT: F 16 ASN cc_start: 0.6846 (m-40) cc_final: 0.6637 (m-40) REVERT: F 40 GLU cc_start: 0.6941 (mt-10) cc_final: 0.6499 (mt-10) REVERT: F 42 TYR cc_start: 0.7689 (m-10) cc_final: 0.6881 (m-80) REVERT: F 60 LYS cc_start: 0.7142 (mttt) cc_final: 0.6729 (ttmm) REVERT: F 61 ILE cc_start: 0.8234 (mt) cc_final: 0.7976 (mt) REVERT: F 63 VAL cc_start: 0.8187 (t) cc_final: 0.7804 (p) REVERT: F 68 ARG cc_start: 0.7897 (ttm110) cc_final: 0.7582 (ttp80) REVERT: F 90 GLU cc_start: 0.7487 (tt0) cc_final: 0.6950 (tt0) REVERT: F 101 ILE cc_start: 0.8169 (mt) cc_final: 0.7921 (pt) REVERT: F 108 VAL cc_start: 0.8345 (OUTLIER) cc_final: 0.8093 (p) REVERT: F 120 ILE cc_start: 0.8535 (mt) cc_final: 0.8237 (mp) REVERT: F 170 LEU cc_start: 0.8376 (mt) cc_final: 0.8148 (mp) REVERT: F 194 GLU cc_start: 0.7078 (tt0) cc_final: 0.6373 (tm-30) REVERT: F 195 VAL cc_start: 0.8219 (t) cc_final: 0.7592 (m) REVERT: F 196 SER cc_start: 0.7789 (t) cc_final: 0.7262 (p) REVERT: F 234 GLN cc_start: 0.7356 (tp40) cc_final: 0.6464 (tp40) REVERT: F 260 CYS cc_start: 0.7392 (p) cc_final: 0.7021 (p) REVERT: F 262 ASN cc_start: 0.7676 (p0) cc_final: 0.7314 (t0) REVERT: F 276 MET cc_start: 0.7582 (mtp) cc_final: 0.7137 (mtm) REVERT: F 283 LEU cc_start: 0.8283 (tp) cc_final: 0.7935 (tt) REVERT: F 284 LEU cc_start: 0.8075 (mp) cc_final: 0.7858 (mt) REVERT: F 301 ARG cc_start: 0.7338 (mtt180) cc_final: 0.6830 (mtm-85) REVERT: F 312 GLU cc_start: 0.6903 (mp0) cc_final: 0.6201 (mp0) REVERT: F 314 LEU cc_start: 0.8010 (tp) cc_final: 0.7796 (tp) REVERT: F 326 SER cc_start: 0.8309 (t) cc_final: 0.7484 (p) REVERT: F 328 LEU cc_start: 0.7811 (mt) cc_final: 0.7503 (mt) REVERT: F 362 MET cc_start: 0.7580 (mtm) cc_final: 0.7336 (mtm) REVERT: F 437 MET cc_start: 0.3549 (mtp) cc_final: 0.2943 (ppp) REVERT: F 449 MET cc_start: 0.0843 (tpp) cc_final: 0.0593 (tpp) REVERT: F 581 MET cc_start: 0.2803 (tpp) cc_final: 0.2122 (tpp) REVERT: F 727 GLN cc_start: 0.8368 (mm-40) cc_final: 0.7987 (mm110) REVERT: F 738 SER cc_start: 0.8257 (t) cc_final: 0.7848 (p) REVERT: F 761 LEU cc_start: 0.8538 (mt) cc_final: 0.8211 (mm) REVERT: F 792 LEU cc_start: 0.8446 (mt) cc_final: 0.7977 (mt) REVERT: F 795 ASP cc_start: 0.7609 (t0) cc_final: 0.6964 (t0) REVERT: F 800 GLU cc_start: 0.7722 (tt0) cc_final: 0.7369 (tt0) REVERT: F 808 LEU cc_start: 0.8024 (mt) cc_final: 0.7722 (mt) REVERT: F 812 TYR cc_start: 0.6769 (m-10) cc_final: 0.6383 (m-10) REVERT: F 821 LEU cc_start: 0.8290 (mt) cc_final: 0.8054 (mt) REVERT: F 824 ASP cc_start: 0.7949 (t0) cc_final: 0.7713 (t0) REVERT: F 831 VAL cc_start: 0.8541 (t) cc_final: 0.8096 (p) REVERT: F 844 LYS cc_start: 0.8144 (mttt) cc_final: 0.7877 (mttt) REVERT: F 845 GLN cc_start: 0.7759 (mm-40) cc_final: 0.7491 (mm-40) REVERT: F 855 ASP cc_start: 0.7823 (m-30) cc_final: 0.7525 (t0) REVERT: F 857 LYS cc_start: 0.8603 (tttt) cc_final: 0.8295 (tttt) REVERT: F 872 SER cc_start: 0.8685 (t) cc_final: 0.8137 (m) REVERT: F 879 LYS cc_start: 0.6981 (mmtm) cc_final: 0.6573 (mmtm) REVERT: F 884 ILE cc_start: 0.7884 (OUTLIER) cc_final: 0.7405 (pt) REVERT: F 891 TYR cc_start: 0.7634 (m-10) cc_final: 0.6909 (m-10) REVERT: F 897 LYS cc_start: 0.8494 (mtmt) cc_final: 0.8181 (mtmt) REVERT: F 902 GLU cc_start: 0.7264 (tp30) cc_final: 0.6836 (tm-30) REVERT: F 910 MET cc_start: 0.7013 (tpp) cc_final: 0.6615 (tpp) REVERT: F 913 TYR cc_start: 0.8278 (m-80) cc_final: 0.7378 (m-80) REVERT: F 917 LYS cc_start: 0.7719 (ttmm) cc_final: 0.7461 (tppp) REVERT: F 925 ASP cc_start: 0.7315 (t0) cc_final: 0.7087 (t70) REVERT: F 928 ARG cc_start: 0.6697 (tpp80) cc_final: 0.6300 (tpp80) REVERT: F 929 SER cc_start: 0.8072 (t) cc_final: 0.7712 (m) REVERT: F 936 LYS cc_start: 0.7131 (mmmt) cc_final: 0.6908 (mmtp) REVERT: F 953 TRP cc_start: 0.8379 (m100) cc_final: 0.8164 (m100) REVERT: F 959 ILE cc_start: 0.8076 (mt) cc_final: 0.7670 (mp) REVERT: F 995 VAL cc_start: 0.8157 (OUTLIER) cc_final: 0.7835 (p) REVERT: F 1006 VAL cc_start: 0.8228 (OUTLIER) cc_final: 0.7948 (p) REVERT: F 1048 TYR cc_start: 0.8401 (t80) cc_final: 0.8021 (t80) REVERT: F 1057 ARG cc_start: 0.7637 (mmm160) cc_final: 0.7291 (tpp80) REVERT: F 1063 LYS cc_start: 0.8447 (mmtt) cc_final: 0.8071 (mmtt) REVERT: F 1067 LYS cc_start: 0.8671 (mttt) cc_final: 0.8235 (mtpp) REVERT: F 1106 GLN cc_start: 0.8307 (pt0) cc_final: 0.7591 (pp30) REVERT: F 1135 GLU cc_start: 0.7749 (mm-30) cc_final: 0.7415 (tp30) REVERT: F 1138 ARG cc_start: 0.7901 (mtp180) cc_final: 0.7568 (ttm-80) REVERT: G 19 THR cc_start: 0.8993 (m) cc_final: 0.8724 (p) REVERT: G 20 LEU cc_start: 0.8626 (mt) cc_final: 0.8408 (mt) REVERT: G 36 ARG cc_start: 0.7803 (mtm180) cc_final: 0.7424 (mtm180) REVERT: G 64 LEU cc_start: 0.7953 (mt) cc_final: 0.7627 (mt) REVERT: H 179 LEU cc_start: 0.7878 (tp) cc_final: 0.7625 (tp) REVERT: H 240 SER cc_start: 0.7733 (t) cc_final: 0.7479 (t) REVERT: H 265 ILE cc_start: 0.4959 (OUTLIER) cc_final: 0.4630 (pt) outliers start: 115 outliers final: 71 residues processed: 1200 average time/residue: 0.5461 time to fit residues: 1045.0540 Evaluate side-chains 1212 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 1127 time to evaluate : 4.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 661 ILE Chi-restraints excluded: chain A residue 685 ILE Chi-restraints excluded: chain A residue 797 ASP Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1294 LEU Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 60 LYS Chi-restraints excluded: chain B residue 64 MET Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 884 ILE Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 927 MET Chi-restraints excluded: chain B residue 985 THR Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 144 ARG Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 354 GLU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 432 MET Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 689 VAL Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain E residue 1218 ASP Chi-restraints excluded: chain E residue 1246 VAL Chi-restraints excluded: chain E residue 1271 LEU Chi-restraints excluded: chain E residue 1294 LEU Chi-restraints excluded: chain E residue 1312 MET Chi-restraints excluded: chain F residue 11 LYS Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 317 LEU Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 534 MET Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 814 LEU Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 985 THR Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 407 optimal weight: 40.0000 chunk 277 optimal weight: 3.9990 chunk 7 optimal weight: 8.9990 chunk 364 optimal weight: 3.9990 chunk 201 optimal weight: 0.0010 chunk 417 optimal weight: 5.9990 chunk 338 optimal weight: 0.3980 chunk 0 optimal weight: 10.0000 chunk 249 optimal weight: 0.5980 chunk 439 optimal weight: 6.9990 chunk 123 optimal weight: 3.9990 overall best weight: 1.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 433 HIS A1140 HIS ** A1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 337 ASN B 759 GLN ** B 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1077 HIS ** D 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 241 ASN F 337 ASN ** F1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 66 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6878 moved from start: 0.3364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 41104 Z= 0.285 Angle : 0.651 9.656 55684 Z= 0.341 Chirality : 0.046 0.265 6294 Planarity : 0.004 0.047 7182 Dihedral : 5.645 31.093 5462 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 14.27 Ramachandran Plot: Outliers : 0.02 % Allowed : 8.74 % Favored : 91.24 % Rotamer: Outliers : 3.06 % Allowed : 13.55 % Favored : 83.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -2.74 (0.11), residues: 5044 helix: -1.02 (0.14), residues: 1332 sheet: -1.57 (0.16), residues: 1130 loop : -2.38 (0.12), residues: 2582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP E 585 HIS 0.012 0.001 HIS D 157 PHE 0.028 0.002 PHE F 226 TYR 0.028 0.002 TYR E 49 ARG 0.007 0.000 ARG E1018 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1298 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 1161 time to evaluate : 4.509 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 113 MET cc_start: 0.6348 (ttp) cc_final: 0.6094 (ttp) REVERT: A 155 MET cc_start: 0.6212 (mmp) cc_final: 0.5768 (mmp) REVERT: A 176 LEU cc_start: 0.8637 (mt) cc_final: 0.8367 (mt) REVERT: A 328 ARG cc_start: 0.8036 (ttm-80) cc_final: 0.7693 (ttm-80) REVERT: A 331 LEU cc_start: 0.8006 (mt) cc_final: 0.7669 (mt) REVERT: A 344 LEU cc_start: 0.8120 (tp) cc_final: 0.7820 (tp) REVERT: A 348 MET cc_start: 0.7088 (mtp) cc_final: 0.6802 (mtp) REVERT: A 354 GLU cc_start: 0.8320 (mt-10) cc_final: 0.8064 (mt-10) REVERT: A 369 LEU cc_start: 0.8044 (tp) cc_final: 0.7510 (tp) REVERT: A 376 LYS cc_start: 0.8229 (tttt) cc_final: 0.7768 (mttp) REVERT: A 427 MET cc_start: 0.7840 (mmm) cc_final: 0.7436 (mmm) REVERT: A 447 TRP cc_start: 0.7770 (t60) cc_final: 0.7461 (t-100) REVERT: A 450 GLU cc_start: 0.7003 (tp30) cc_final: 0.6302 (tp30) REVERT: A 462 MET cc_start: 0.7455 (mmm) cc_final: 0.6761 (mmm) REVERT: A 466 ILE cc_start: 0.8796 (mp) cc_final: 0.8579 (mp) REVERT: A 474 LEU cc_start: 0.8380 (mt) cc_final: 0.8104 (mm) REVERT: A 484 ARG cc_start: 0.7665 (ttm110) cc_final: 0.7079 (ttm110) REVERT: A 485 ARG cc_start: 0.7996 (mmt90) cc_final: 0.7720 (mtp85) REVERT: A 489 LEU cc_start: 0.8718 (tt) cc_final: 0.8511 (tp) REVERT: A 493 LEU cc_start: 0.8152 (mt) cc_final: 0.7629 (mt) REVERT: A 494 GLU cc_start: 0.6737 (mp0) cc_final: 0.6313 (mp0) REVERT: A 540 LYS cc_start: 0.8003 (mttt) cc_final: 0.7482 (mtmm) REVERT: A 542 SER cc_start: 0.8267 (m) cc_final: 0.7972 (p) REVERT: A 571 MET cc_start: 0.7247 (tpp) cc_final: 0.6317 (tpp) REVERT: A 574 PHE cc_start: 0.7599 (t80) cc_final: 0.7177 (t80) REVERT: A 589 GLU cc_start: 0.7304 (mm-30) cc_final: 0.6900 (mm-30) REVERT: A 594 LEU cc_start: 0.8383 (mt) cc_final: 0.8048 (mt) REVERT: A 599 LEU cc_start: 0.7743 (tp) cc_final: 0.7423 (tp) REVERT: A 618 ASP cc_start: 0.7616 (m-30) cc_final: 0.7163 (t70) REVERT: A 647 LEU cc_start: 0.7830 (tt) cc_final: 0.7603 (tp) REVERT: A 724 LYS cc_start: 0.8469 (tttt) cc_final: 0.8138 (ttpt) REVERT: A 733 ASN cc_start: 0.7701 (t0) cc_final: 0.7495 (t0) REVERT: A 743 SER cc_start: 0.8202 (m) cc_final: 0.7724 (t) REVERT: A 755 ARG cc_start: 0.8005 (mtm-85) cc_final: 0.7319 (mtm-85) REVERT: A 759 CYS cc_start: 0.8299 (t) cc_final: 0.7663 (t) REVERT: A 760 LYS cc_start: 0.8432 (tttt) cc_final: 0.7672 (tttm) REVERT: A 767 ARG cc_start: 0.7869 (mtp180) cc_final: 0.7617 (mtp180) REVERT: A 773 GLN cc_start: 0.7762 (tm-30) cc_final: 0.7180 (tp40) REVERT: A 775 ILE cc_start: 0.8655 (tt) cc_final: 0.8359 (mt) REVERT: A 777 LYS cc_start: 0.8392 (mmtt) cc_final: 0.8004 (mmmt) REVERT: A 787 GLN cc_start: 0.7829 (mm-40) cc_final: 0.7585 (mm-40) REVERT: A 804 LYS cc_start: 0.7744 (pttp) cc_final: 0.7287 (pttp) REVERT: A 807 LYS cc_start: 0.7869 (mttt) cc_final: 0.7614 (mttt) REVERT: A 808 TYR cc_start: 0.7891 (m-80) cc_final: 0.7530 (m-80) REVERT: A 811 GLU cc_start: 0.7721 (tt0) cc_final: 0.7404 (tp30) REVERT: A 1014 GLU cc_start: 0.7185 (mm-30) cc_final: 0.6878 (mm-30) REVERT: A 1029 PHE cc_start: 0.7442 (m-80) cc_final: 0.7224 (m-80) REVERT: A 1044 ARG cc_start: 0.7413 (mtp85) cc_final: 0.7129 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8190 (tt0) cc_final: 0.7983 (tt0) REVERT: A 1052 SER cc_start: 0.8189 (m) cc_final: 0.7693 (p) REVERT: A 1056 ARG cc_start: 0.8156 (ttm-80) cc_final: 0.7917 (ttm-80) REVERT: A 1071 PHE cc_start: 0.8002 (m-80) cc_final: 0.7598 (m-80) REVERT: A 1076 ILE cc_start: 0.8734 (OUTLIER) cc_final: 0.8370 (tt) REVERT: A 1131 TYR cc_start: 0.7347 (m-80) cc_final: 0.6797 (m-80) REVERT: A 1176 PHE cc_start: 0.7475 (m-80) cc_final: 0.7251 (m-80) REVERT: A 1191 ARG cc_start: 0.8043 (mmt90) cc_final: 0.7624 (mtt90) REVERT: A 1210 LYS cc_start: 0.6320 (mttt) cc_final: 0.4922 (mmtp) REVERT: A 1219 LEU cc_start: 0.7990 (tp) cc_final: 0.7568 (tp) REVERT: A 1248 SER cc_start: 0.8753 (m) cc_final: 0.8440 (p) REVERT: A 1262 ILE cc_start: 0.7003 (OUTLIER) cc_final: 0.6767 (mt) REVERT: A 1280 TRP cc_start: 0.8004 (m100) cc_final: 0.7640 (m100) REVERT: A 1313 LEU cc_start: 0.7910 (tp) cc_final: 0.7608 (mp) REVERT: A 1352 ARG cc_start: 0.7272 (mmt-90) cc_final: 0.7048 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7819 (m-10) cc_final: 0.7572 (m-10) REVERT: A 1362 LYS cc_start: 0.7992 (mttp) cc_final: 0.7613 (mtmt) REVERT: A 1369 ILE cc_start: 0.7052 (mm) cc_final: 0.6760 (mt) REVERT: A 1391 ARG cc_start: 0.7179 (ttt180) cc_final: 0.6881 (ttt180) REVERT: A 1392 GLN cc_start: 0.7748 (mm-40) cc_final: 0.7447 (mm-40) REVERT: B 42 TYR cc_start: 0.7673 (m-10) cc_final: 0.7076 (m-80) REVERT: B 68 ARG cc_start: 0.7816 (ttm110) cc_final: 0.7115 (ttm170) REVERT: B 101 ILE cc_start: 0.8420 (OUTLIER) cc_final: 0.8014 (pt) REVERT: B 131 ILE cc_start: 0.8106 (mt) cc_final: 0.7865 (mm) REVERT: B 158 ARG cc_start: 0.8042 (tpt170) cc_final: 0.7837 (tpt170) REVERT: B 194 GLU cc_start: 0.7117 (tt0) cc_final: 0.6370 (tm-30) REVERT: B 195 VAL cc_start: 0.8221 (t) cc_final: 0.7406 (m) REVERT: B 234 GLN cc_start: 0.7441 (tp40) cc_final: 0.6696 (tp40) REVERT: B 235 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6863 (mm-30) REVERT: B 248 ILE cc_start: 0.7827 (pt) cc_final: 0.7597 (mm) REVERT: B 260 CYS cc_start: 0.7342 (p) cc_final: 0.7072 (p) REVERT: B 262 ASN cc_start: 0.7855 (p0) cc_final: 0.7511 (t0) REVERT: B 263 ARG cc_start: 0.7735 (ttp-110) cc_final: 0.7405 (ttm-80) REVERT: B 279 ARG cc_start: 0.7389 (mtm-85) cc_final: 0.7001 (mtm-85) REVERT: B 291 MET cc_start: 0.5421 (mtt) cc_final: 0.4739 (tmm) REVERT: B 299 ASP cc_start: 0.7150 (t0) cc_final: 0.6856 (t0) REVERT: B 301 ARG cc_start: 0.7277 (mtt180) cc_final: 0.6640 (mtm-85) REVERT: B 312 GLU cc_start: 0.7204 (mp0) cc_final: 0.6243 (mp0) REVERT: B 319 ASN cc_start: 0.7914 (m-40) cc_final: 0.7654 (t0) REVERT: B 326 SER cc_start: 0.8230 (t) cc_final: 0.7414 (p) REVERT: B 328 LEU cc_start: 0.7655 (mt) cc_final: 0.7313 (mt) REVERT: B 437 MET cc_start: 0.2813 (mmt) cc_final: 0.2518 (mmp) REVERT: B 723 LYS cc_start: 0.7430 (mttp) cc_final: 0.7122 (mttp) REVERT: B 727 GLN cc_start: 0.8551 (mm-40) cc_final: 0.8307 (mm110) REVERT: B 739 ARG cc_start: 0.7492 (ttp-110) cc_final: 0.7091 (ptm-80) REVERT: B 761 LEU cc_start: 0.8474 (mt) cc_final: 0.8153 (mm) REVERT: B 766 SER cc_start: 0.8770 (t) cc_final: 0.8338 (p) REVERT: B 784 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7408 (mm-30) REVERT: B 792 LEU cc_start: 0.8419 (mt) cc_final: 0.8095 (mt) REVERT: B 800 GLU cc_start: 0.7856 (tt0) cc_final: 0.7505 (tt0) REVERT: B 808 LEU cc_start: 0.8311 (mt) cc_final: 0.7951 (mt) REVERT: B 817 VAL cc_start: 0.8770 (t) cc_final: 0.8226 (m) REVERT: B 824 ASP cc_start: 0.8146 (t0) cc_final: 0.7789 (t0) REVERT: B 831 VAL cc_start: 0.8468 (t) cc_final: 0.8082 (p) REVERT: B 835 MET cc_start: 0.7563 (mmt) cc_final: 0.7131 (mmp) REVERT: B 845 GLN cc_start: 0.7672 (mm110) cc_final: 0.6946 (mm-40) REVERT: B 864 LYS cc_start: 0.8416 (tttp) cc_final: 0.7864 (ttmm) REVERT: B 872 SER cc_start: 0.8744 (t) cc_final: 0.8216 (m) REVERT: B 879 LYS cc_start: 0.7282 (mmtm) cc_final: 0.6807 (mmtm) REVERT: B 891 TYR cc_start: 0.7869 (m-10) cc_final: 0.7261 (m-10) REVERT: B 897 LYS cc_start: 0.8506 (mtmt) cc_final: 0.8014 (mtmt) REVERT: B 899 LEU cc_start: 0.7704 (mt) cc_final: 0.7400 (mp) REVERT: B 958 GLU cc_start: 0.7557 (tp30) cc_final: 0.7337 (tp30) REVERT: B 989 ARG cc_start: 0.7419 (ptm160) cc_final: 0.6980 (mtm110) REVERT: B 1006 VAL cc_start: 0.8210 (OUTLIER) cc_final: 0.7954 (p) REVERT: B 1048 TYR cc_start: 0.8523 (t80) cc_final: 0.8161 (t80) REVERT: B 1049 ASN cc_start: 0.8208 (m-40) cc_final: 0.7894 (m110) REVERT: B 1063 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8349 (mmmt) REVERT: B 1067 LYS cc_start: 0.8556 (mttt) cc_final: 0.8020 (mtpp) REVERT: B 1138 ARG cc_start: 0.7958 (mtp180) cc_final: 0.7673 (ttm110) REVERT: C 19 THR cc_start: 0.8983 (m) cc_final: 0.8672 (p) REVERT: C 20 LEU cc_start: 0.8689 (mt) cc_final: 0.8284 (mt) REVERT: D 137 TRP cc_start: 0.7443 (p90) cc_final: 0.7201 (p90) REVERT: D 265 ILE cc_start: 0.5080 (OUTLIER) cc_final: 0.4749 (pt) REVERT: E 1 MET cc_start: 0.6309 (mpt) cc_final: 0.6031 (mpt) REVERT: E 23 LYS cc_start: 0.7539 (OUTLIER) cc_final: 0.7010 (pttp) REVERT: E 31 MET cc_start: 0.5639 (mpp) cc_final: 0.5187 (mpp) REVERT: E 94 MET cc_start: 0.5665 (tpp) cc_final: 0.5241 (tpt) REVERT: E 101 LEU cc_start: 0.8866 (tp) cc_final: 0.8588 (tp) REVERT: E 113 MET cc_start: 0.6444 (ttp) cc_final: 0.6190 (ttp) REVERT: E 168 ASN cc_start: 0.8683 (m110) cc_final: 0.8264 (m-40) REVERT: E 171 LEU cc_start: 0.7726 (tp) cc_final: 0.7525 (tp) REVERT: E 174 ILE cc_start: 0.7906 (OUTLIER) cc_final: 0.7590 (mp) REVERT: E 176 LEU cc_start: 0.8713 (mt) cc_final: 0.8382 (pp) REVERT: E 177 ARG cc_start: 0.8018 (mmt90) cc_final: 0.7731 (ttm-80) REVERT: E 348 MET cc_start: 0.6882 (mmp) cc_final: 0.6666 (mmp) REVERT: E 369 LEU cc_start: 0.7907 (tp) cc_final: 0.7447 (tp) REVERT: E 376 LYS cc_start: 0.8327 (tttt) cc_final: 0.7894 (mttp) REVERT: E 386 LYS cc_start: 0.8710 (ttpt) cc_final: 0.8478 (ttpt) REVERT: E 390 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7534 (mm-30) REVERT: E 415 MET cc_start: 0.7718 (OUTLIER) cc_final: 0.7326 (tpp) REVERT: E 421 SER cc_start: 0.7972 (m) cc_final: 0.7284 (p) REVERT: E 427 MET cc_start: 0.7860 (tpp) cc_final: 0.7464 (mmm) REVERT: E 447 TRP cc_start: 0.7784 (t60) cc_final: 0.7527 (t-100) REVERT: E 450 GLU cc_start: 0.7083 (tp30) cc_final: 0.6254 (tp30) REVERT: E 484 ARG cc_start: 0.7754 (ttm110) cc_final: 0.7026 (ttm110) REVERT: E 485 ARG cc_start: 0.8005 (mmt90) cc_final: 0.7639 (mmm-85) REVERT: E 489 LEU cc_start: 0.8727 (tt) cc_final: 0.8498 (tp) REVERT: E 493 LEU cc_start: 0.8122 (mt) cc_final: 0.7598 (mt) REVERT: E 494 GLU cc_start: 0.6754 (mp0) cc_final: 0.6403 (mp0) REVERT: E 525 ARG cc_start: 0.7359 (ttt180) cc_final: 0.6940 (ttt-90) REVERT: E 535 LYS cc_start: 0.7924 (tptt) cc_final: 0.7614 (tppt) REVERT: E 571 MET cc_start: 0.7235 (tpp) cc_final: 0.6298 (tpp) REVERT: E 572 MET cc_start: 0.7926 (mtm) cc_final: 0.7666 (mpp) REVERT: E 589 GLU cc_start: 0.7290 (mm-30) cc_final: 0.6872 (mm-30) REVERT: E 594 LEU cc_start: 0.8167 (mt) cc_final: 0.7837 (mt) REVERT: E 599 LEU cc_start: 0.7687 (tp) cc_final: 0.7462 (tp) REVERT: E 622 PHE cc_start: 0.7818 (m-80) cc_final: 0.7465 (m-10) REVERT: E 679 LYS cc_start: 0.8633 (mtmt) cc_final: 0.8245 (mtpp) REVERT: E 683 GLN cc_start: 0.8196 (mm-40) cc_final: 0.7848 (mm-40) REVERT: E 724 LYS cc_start: 0.8438 (tttt) cc_final: 0.8186 (ttpt) REVERT: E 733 ASN cc_start: 0.7755 (t0) cc_final: 0.7554 (t0) REVERT: E 743 SER cc_start: 0.8329 (m) cc_final: 0.7943 (t) REVERT: E 755 ARG cc_start: 0.7764 (mtm-85) cc_final: 0.7309 (mtm-85) REVERT: E 759 CYS cc_start: 0.8370 (t) cc_final: 0.7799 (t) REVERT: E 760 LYS cc_start: 0.8456 (tttt) cc_final: 0.7644 (tttm) REVERT: E 767 ARG cc_start: 0.7785 (mtm-85) cc_final: 0.7560 (mtp180) REVERT: E 772 ARG cc_start: 0.7904 (mtp85) cc_final: 0.7583 (mmm-85) REVERT: E 773 GLN cc_start: 0.7628 (tm-30) cc_final: 0.7262 (tm-30) REVERT: E 777 LYS cc_start: 0.8446 (mmtt) cc_final: 0.8228 (mmmt) REVERT: E 787 GLN cc_start: 0.7908 (mm-40) cc_final: 0.7596 (mm-40) REVERT: E 807 LYS cc_start: 0.7948 (ttpt) cc_final: 0.7717 (ptmt) REVERT: E 808 TYR cc_start: 0.7865 (m-80) cc_final: 0.7202 (m-80) REVERT: E 811 GLU cc_start: 0.7783 (tt0) cc_final: 0.7392 (tp30) REVERT: E 813 ILE cc_start: 0.8611 (mt) cc_final: 0.8404 (tt) REVERT: E 1014 GLU cc_start: 0.7207 (mm-30) cc_final: 0.6862 (mm-30) REVERT: E 1052 SER cc_start: 0.8149 (m) cc_final: 0.7598 (p) REVERT: E 1056 ARG cc_start: 0.8177 (ttm-80) cc_final: 0.7594 (tpp80) REVERT: E 1063 TYR cc_start: 0.8219 (m-80) cc_final: 0.7955 (m-80) REVERT: E 1076 ILE cc_start: 0.8733 (OUTLIER) cc_final: 0.8275 (tp) REVERT: E 1166 MET cc_start: 0.7873 (mmm) cc_final: 0.7480 (tpp) REVERT: E 1210 LYS cc_start: 0.7061 (mttt) cc_final: 0.6542 (mttp) REVERT: E 1219 LEU cc_start: 0.8075 (tp) cc_final: 0.7696 (tp) REVERT: E 1280 TRP cc_start: 0.7974 (m100) cc_final: 0.7598 (m100) REVERT: E 1336 THR cc_start: 0.8514 (m) cc_final: 0.8121 (p) REVERT: E 1362 LYS cc_start: 0.8116 (mttp) cc_final: 0.7789 (mtmt) REVERT: E 1391 ARG cc_start: 0.7077 (ttt180) cc_final: 0.6644 (ttt180) REVERT: E 1392 GLN cc_start: 0.7560 (mt0) cc_final: 0.7307 (mm110) REVERT: F 1 MET cc_start: 0.6193 (ptp) cc_final: 0.5445 (ptt) REVERT: F 16 ASN cc_start: 0.7223 (m-40) cc_final: 0.6981 (m110) REVERT: F 40 GLU cc_start: 0.6900 (mt-10) cc_final: 0.6540 (mt-10) REVERT: F 42 TYR cc_start: 0.7733 (m-10) cc_final: 0.6985 (m-80) REVERT: F 64 MET cc_start: 0.7581 (ttp) cc_final: 0.7316 (ttm) REVERT: F 68 ARG cc_start: 0.7916 (ttm110) cc_final: 0.7672 (ttp80) REVERT: F 90 GLU cc_start: 0.7429 (tt0) cc_final: 0.7106 (tt0) REVERT: F 108 VAL cc_start: 0.8272 (OUTLIER) cc_final: 0.8062 (p) REVERT: F 194 GLU cc_start: 0.7118 (tt0) cc_final: 0.6456 (tm-30) REVERT: F 195 VAL cc_start: 0.8224 (t) cc_final: 0.7593 (m) REVERT: F 196 SER cc_start: 0.7813 (t) cc_final: 0.7328 (p) REVERT: F 219 VAL cc_start: 0.7992 (t) cc_final: 0.7610 (m) REVERT: F 234 GLN cc_start: 0.7350 (tp40) cc_final: 0.6516 (tp40) REVERT: F 257 THR cc_start: 0.8125 (p) cc_final: 0.7579 (t) REVERT: F 260 CYS cc_start: 0.7329 (p) cc_final: 0.7006 (p) REVERT: F 262 ASN cc_start: 0.7805 (p0) cc_final: 0.7438 (t0) REVERT: F 263 ARG cc_start: 0.7713 (ttp-110) cc_final: 0.7010 (ttp-110) REVERT: F 276 MET cc_start: 0.7506 (mtp) cc_final: 0.7046 (mtp) REVERT: F 283 LEU cc_start: 0.8311 (tp) cc_final: 0.7968 (tt) REVERT: F 301 ARG cc_start: 0.7381 (mtt180) cc_final: 0.6831 (mtm-85) REVERT: F 312 GLU cc_start: 0.6921 (mp0) cc_final: 0.6282 (mp0) REVERT: F 314 LEU cc_start: 0.7998 (tp) cc_final: 0.7745 (tp) REVERT: F 326 SER cc_start: 0.8231 (t) cc_final: 0.7534 (p) REVERT: F 328 LEU cc_start: 0.7805 (mt) cc_final: 0.7500 (mt) REVERT: F 362 MET cc_start: 0.7678 (mtm) cc_final: 0.7466 (mtm) REVERT: F 437 MET cc_start: 0.3558 (mtp) cc_final: 0.2952 (ppp) REVERT: F 449 MET cc_start: 0.0948 (tpp) cc_final: 0.0677 (tpp) REVERT: F 581 MET cc_start: 0.2819 (tpp) cc_final: 0.2198 (tpp) REVERT: F 727 GLN cc_start: 0.8467 (mm-40) cc_final: 0.8266 (mm110) REVERT: F 738 SER cc_start: 0.8414 (t) cc_final: 0.7906 (p) REVERT: F 739 ARG cc_start: 0.7660 (ttp80) cc_final: 0.7251 (ptm-80) REVERT: F 761 LEU cc_start: 0.8581 (mt) cc_final: 0.8259 (mm) REVERT: F 792 LEU cc_start: 0.8377 (mt) cc_final: 0.8006 (mt) REVERT: F 795 ASP cc_start: 0.7608 (t0) cc_final: 0.7018 (t70) REVERT: F 800 GLU cc_start: 0.7770 (tt0) cc_final: 0.7426 (tt0) REVERT: F 808 LEU cc_start: 0.8063 (mt) cc_final: 0.7724 (mt) REVERT: F 812 TYR cc_start: 0.6725 (m-10) cc_final: 0.6363 (m-10) REVERT: F 817 VAL cc_start: 0.8696 (t) cc_final: 0.8246 (m) REVERT: F 824 ASP cc_start: 0.7962 (t0) cc_final: 0.7751 (t0) REVERT: F 831 VAL cc_start: 0.8512 (t) cc_final: 0.8169 (p) REVERT: F 835 MET cc_start: 0.7807 (mmt) cc_final: 0.7563 (mmt) REVERT: F 844 LYS cc_start: 0.8154 (mttt) cc_final: 0.7888 (mttt) REVERT: F 855 ASP cc_start: 0.7842 (m-30) cc_final: 0.7481 (t0) REVERT: F 857 LYS cc_start: 0.8621 (tttt) cc_final: 0.8273 (tttt) REVERT: F 872 SER cc_start: 0.8663 (t) cc_final: 0.8117 (m) REVERT: F 879 LYS cc_start: 0.7031 (mmtm) cc_final: 0.6658 (mmtm) REVERT: F 884 ILE cc_start: 0.8071 (OUTLIER) cc_final: 0.7575 (pt) REVERT: F 891 TYR cc_start: 0.7891 (m-10) cc_final: 0.7401 (m-10) REVERT: F 897 LYS cc_start: 0.8545 (mtmt) cc_final: 0.8129 (mtmt) REVERT: F 902 GLU cc_start: 0.7384 (tp30) cc_final: 0.6883 (tm-30) REVERT: F 910 MET cc_start: 0.7066 (tpp) cc_final: 0.6738 (tpp) REVERT: F 913 TYR cc_start: 0.8369 (m-80) cc_final: 0.7431 (m-80) REVERT: F 943 GLU cc_start: 0.7212 (tm-30) cc_final: 0.6726 (tm-30) REVERT: F 954 MET cc_start: 0.7188 (mmm) cc_final: 0.6828 (mmp) REVERT: F 959 ILE cc_start: 0.7959 (mt) cc_final: 0.7580 (mp) REVERT: F 995 VAL cc_start: 0.8217 (OUTLIER) cc_final: 0.7863 (p) REVERT: F 1006 VAL cc_start: 0.8175 (OUTLIER) cc_final: 0.7870 (p) REVERT: F 1033 VAL cc_start: 0.8159 (m) cc_final: 0.7721 (p) REVERT: F 1048 TYR cc_start: 0.8437 (t80) cc_final: 0.8038 (t80) REVERT: F 1057 ARG cc_start: 0.7811 (mmm160) cc_final: 0.7429 (tpp80) REVERT: F 1063 LYS cc_start: 0.8461 (mmtt) cc_final: 0.8088 (mmtt) REVERT: F 1067 LYS cc_start: 0.8690 (mttt) cc_final: 0.8189 (mtpp) REVERT: F 1106 GLN cc_start: 0.8331 (pt0) cc_final: 0.7640 (pp30) REVERT: F 1138 ARG cc_start: 0.7911 (mtp180) cc_final: 0.7580 (ttm-80) REVERT: G 19 THR cc_start: 0.9008 (m) cc_final: 0.8717 (p) REVERT: G 20 LEU cc_start: 0.8719 (mt) cc_final: 0.8515 (mt) REVERT: G 64 LEU cc_start: 0.7990 (mt) cc_final: 0.7625 (mt) REVERT: G 66 GLN cc_start: 0.7838 (mt0) cc_final: 0.7231 (mt0) REVERT: H 179 LEU cc_start: 0.7929 (tp) cc_final: 0.7721 (tp) REVERT: H 240 SER cc_start: 0.7692 (t) cc_final: 0.7393 (p) outliers start: 137 outliers final: 86 residues processed: 1217 average time/residue: 0.5365 time to fit residues: 1039.6601 Evaluate side-chains 1230 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 1131 time to evaluate : 3.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 VAL Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 661 ILE Chi-restraints excluded: chain A residue 685 ILE Chi-restraints excluded: chain A residue 797 ASP Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1067 ASP Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1142 GLU Chi-restraints excluded: chain A residue 1190 ASP Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1256 ASP Chi-restraints excluded: chain A residue 1259 ASN Chi-restraints excluded: chain A residue 1262 ILE Chi-restraints excluded: chain A residue 1294 LEU Chi-restraints excluded: chain A residue 1300 VAL Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 45 THR Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 130 MET Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 296 THR Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 927 MET Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1016 ASN Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 354 GLU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 432 MET Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 689 VAL Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1121 ASN Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1144 SER Chi-restraints excluded: chain E residue 1246 VAL Chi-restraints excluded: chain E residue 1271 LEU Chi-restraints excluded: chain E residue 1294 LEU Chi-restraints excluded: chain E residue 1300 VAL Chi-restraints excluded: chain E residue 1312 MET Chi-restraints excluded: chain E residue 1332 SER Chi-restraints excluded: chain E residue 1364 CYS Chi-restraints excluded: chain F residue 11 LYS Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 57 MET Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 317 LEU Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 534 MET Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 884 ILE Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1049 ASN Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 164 optimal weight: 1.9990 chunk 440 optimal weight: 10.0000 chunk 96 optimal weight: 2.9990 chunk 287 optimal weight: 2.9990 chunk 120 optimal weight: 3.9990 chunk 489 optimal weight: 1.9990 chunk 406 optimal weight: 5.9990 chunk 226 optimal weight: 0.9980 chunk 40 optimal weight: 0.7980 chunk 161 optimal weight: 50.0000 chunk 257 optimal weight: 1.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 602 GLN A1140 HIS ** A1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN B 759 GLN ** B 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 433 HIS ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 261 HIS ** F1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.3591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 41104 Z= 0.260 Angle : 0.651 10.047 55684 Z= 0.338 Chirality : 0.046 0.256 6294 Planarity : 0.004 0.049 7182 Dihedral : 5.582 32.470 5462 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 14.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.82 % Favored : 91.18 % Rotamer: Outliers : 3.06 % Allowed : 14.62 % Favored : 82.31 % 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: -2.65 (0.11), residues: 5044 helix: -0.97 (0.14), residues: 1358 sheet: -1.45 (0.16), residues: 1090 loop : -2.35 (0.12), residues: 2596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP E 585 HIS 0.006 0.001 HIS H 271 PHE 0.033 0.002 PHE D 193 TYR 0.037 0.002 TYR B 726 ARG 0.007 0.000 ARG B 928 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1286 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 1149 time to evaluate : 4.328 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 113 MET cc_start: 0.6343 (ttp) cc_final: 0.6087 (ttp) REVERT: A 155 MET cc_start: 0.6227 (mmp) cc_final: 0.5792 (mmp) REVERT: A 176 LEU cc_start: 0.8663 (mt) cc_final: 0.8417 (mt) REVERT: A 331 LEU cc_start: 0.7973 (mt) cc_final: 0.7660 (mt) REVERT: A 344 LEU cc_start: 0.8104 (tp) cc_final: 0.7801 (tp) REVERT: A 348 MET cc_start: 0.7132 (mtp) cc_final: 0.6815 (mtp) REVERT: A 354 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8053 (mt-10) REVERT: A 369 LEU cc_start: 0.8047 (tp) cc_final: 0.7567 (tp) REVERT: A 376 LYS cc_start: 0.8211 (tttt) cc_final: 0.7784 (mttm) REVERT: A 377 HIS cc_start: 0.8059 (t70) cc_final: 0.7833 (t-90) REVERT: A 427 MET cc_start: 0.7831 (mmm) cc_final: 0.7427 (mmm) REVERT: A 447 TRP cc_start: 0.7822 (t60) cc_final: 0.7443 (t-100) REVERT: A 450 GLU cc_start: 0.6953 (tp30) cc_final: 0.6319 (tp30) REVERT: A 461 THR cc_start: 0.7656 (t) cc_final: 0.7139 (p) REVERT: A 462 MET cc_start: 0.7343 (mmm) cc_final: 0.6631 (mmm) REVERT: A 466 ILE cc_start: 0.8821 (OUTLIER) cc_final: 0.8601 (mp) REVERT: A 484 ARG cc_start: 0.7691 (ttm110) cc_final: 0.7126 (ttm110) REVERT: A 485 ARG cc_start: 0.8029 (mmt90) cc_final: 0.7707 (mtp85) REVERT: A 489 LEU cc_start: 0.8707 (tt) cc_final: 0.8502 (tp) REVERT: A 493 LEU cc_start: 0.8143 (mt) cc_final: 0.7626 (mt) REVERT: A 494 GLU cc_start: 0.6722 (mp0) cc_final: 0.6282 (mp0) REVERT: A 542 SER cc_start: 0.8308 (m) cc_final: 0.8028 (p) REVERT: A 571 MET cc_start: 0.7248 (tpp) cc_final: 0.6322 (tpp) REVERT: A 574 PHE cc_start: 0.7577 (t80) cc_final: 0.7137 (t80) REVERT: A 589 GLU cc_start: 0.7333 (mm-30) cc_final: 0.6890 (mm-30) REVERT: A 594 LEU cc_start: 0.8382 (mt) cc_final: 0.8049 (mt) REVERT: A 598 GLN cc_start: 0.7355 (pp30) cc_final: 0.7071 (pp30) REVERT: A 599 LEU cc_start: 0.7695 (tp) cc_final: 0.7490 (tp) REVERT: A 618 ASP cc_start: 0.7610 (m-30) cc_final: 0.7150 (t70) REVERT: A 724 LYS cc_start: 0.8461 (tttt) cc_final: 0.8112 (ttpt) REVERT: A 733 ASN cc_start: 0.7721 (t0) cc_final: 0.7445 (t0) REVERT: A 743 SER cc_start: 0.8171 (m) cc_final: 0.7425 (t) REVERT: A 745 LYS cc_start: 0.7913 (mmtt) cc_final: 0.7675 (mptt) REVERT: A 755 ARG cc_start: 0.7984 (mtm-85) cc_final: 0.7274 (mtm-85) REVERT: A 760 LYS cc_start: 0.8386 (tttt) cc_final: 0.7646 (tttm) REVERT: A 767 ARG cc_start: 0.7910 (mtp180) cc_final: 0.7587 (mtp180) REVERT: A 773 GLN cc_start: 0.7794 (tm-30) cc_final: 0.7195 (tp40) REVERT: A 775 ILE cc_start: 0.8642 (tt) cc_final: 0.8355 (mt) REVERT: A 777 LYS cc_start: 0.8381 (mmtt) cc_final: 0.8022 (mmmt) REVERT: A 787 GLN cc_start: 0.7850 (mm-40) cc_final: 0.7602 (mm-40) REVERT: A 804 LYS cc_start: 0.7764 (pttp) cc_final: 0.7246 (pttp) REVERT: A 807 LYS cc_start: 0.7880 (mttt) cc_final: 0.7637 (mttt) REVERT: A 808 TYR cc_start: 0.7899 (m-80) cc_final: 0.7660 (m-80) REVERT: A 811 GLU cc_start: 0.7679 (tt0) cc_final: 0.7350 (tp30) REVERT: A 1014 GLU cc_start: 0.7137 (mm-30) cc_final: 0.6830 (mm-30) REVERT: A 1029 PHE cc_start: 0.7476 (m-80) cc_final: 0.7184 (m-80) REVERT: A 1044 ARG cc_start: 0.7409 (mtp85) cc_final: 0.7157 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8177 (tt0) cc_final: 0.7967 (tt0) REVERT: A 1052 SER cc_start: 0.8160 (m) cc_final: 0.7704 (p) REVERT: A 1056 ARG cc_start: 0.8127 (ttm-80) cc_final: 0.7753 (ttm-80) REVERT: A 1071 PHE cc_start: 0.8022 (m-80) cc_final: 0.7619 (m-80) REVERT: A 1076 ILE cc_start: 0.8701 (OUTLIER) cc_final: 0.8392 (tt) REVERT: A 1131 TYR cc_start: 0.7322 (m-80) cc_final: 0.6771 (m-80) REVERT: A 1191 ARG cc_start: 0.8041 (mmt90) cc_final: 0.7604 (mtt90) REVERT: A 1210 LYS cc_start: 0.6485 (mttt) cc_final: 0.5590 (mttp) REVERT: A 1219 LEU cc_start: 0.8014 (tp) cc_final: 0.7598 (tp) REVERT: A 1248 SER cc_start: 0.8738 (m) cc_final: 0.8426 (p) REVERT: A 1280 TRP cc_start: 0.7994 (m100) cc_final: 0.7627 (m100) REVERT: A 1313 LEU cc_start: 0.7930 (tp) cc_final: 0.7636 (mp) REVERT: A 1352 ARG cc_start: 0.7262 (mmt-90) cc_final: 0.7049 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7864 (m-10) cc_final: 0.7546 (m-10) REVERT: A 1362 LYS cc_start: 0.7940 (mttp) cc_final: 0.7559 (mttt) REVERT: A 1392 GLN cc_start: 0.7740 (mm-40) cc_final: 0.7432 (mm-40) REVERT: B 42 TYR cc_start: 0.7626 (m-10) cc_final: 0.7032 (m-80) REVERT: B 64 MET cc_start: 0.7624 (ttp) cc_final: 0.7307 (ttm) REVERT: B 90 GLU cc_start: 0.7168 (tt0) cc_final: 0.6957 (tm-30) REVERT: B 101 ILE cc_start: 0.8389 (OUTLIER) cc_final: 0.7846 (pt) REVERT: B 131 ILE cc_start: 0.8113 (mt) cc_final: 0.7880 (mm) REVERT: B 163 HIS cc_start: 0.7558 (t-90) cc_final: 0.7082 (t-90) REVERT: B 167 VAL cc_start: 0.8565 (OUTLIER) cc_final: 0.8363 (t) REVERT: B 194 GLU cc_start: 0.7071 (tt0) cc_final: 0.6420 (tm-30) REVERT: B 195 VAL cc_start: 0.8186 (t) cc_final: 0.7530 (m) REVERT: B 234 GLN cc_start: 0.7422 (tp40) cc_final: 0.6665 (tp40) REVERT: B 235 GLU cc_start: 0.7205 (mm-30) cc_final: 0.6834 (mm-30) REVERT: B 241 ASN cc_start: 0.7516 (t0) cc_final: 0.7264 (t0) REVERT: B 246 LEU cc_start: 0.8211 (tp) cc_final: 0.7976 (tt) REVERT: B 260 CYS cc_start: 0.7349 (p) cc_final: 0.7070 (p) REVERT: B 262 ASN cc_start: 0.7945 (p0) cc_final: 0.7431 (t0) REVERT: B 265 ASP cc_start: 0.7747 (m-30) cc_final: 0.7432 (m-30) REVERT: B 291 MET cc_start: 0.5348 (mtt) cc_final: 0.4712 (tmm) REVERT: B 298 LYS cc_start: 0.8248 (mtpt) cc_final: 0.7827 (mtpp) REVERT: B 299 ASP cc_start: 0.7173 (t0) cc_final: 0.6874 (t0) REVERT: B 301 ARG cc_start: 0.7296 (mtt180) cc_final: 0.6591 (mtm-85) REVERT: B 312 GLU cc_start: 0.7038 (mp0) cc_final: 0.6394 (mp0) REVERT: B 319 ASN cc_start: 0.7897 (m-40) cc_final: 0.7648 (t0) REVERT: B 326 SER cc_start: 0.8136 (t) cc_final: 0.7569 (p) REVERT: B 328 LEU cc_start: 0.7637 (mt) cc_final: 0.7330 (mt) REVERT: B 365 VAL cc_start: 0.7991 (t) cc_final: 0.7661 (p) REVERT: B 379 SER cc_start: 0.8357 (m) cc_final: 0.7914 (t) REVERT: B 437 MET cc_start: 0.2802 (mmt) cc_final: 0.2515 (mmp) REVERT: B 723 LYS cc_start: 0.7528 (mttp) cc_final: 0.7243 (mttp) REVERT: B 727 GLN cc_start: 0.8500 (mm-40) cc_final: 0.7631 (mm110) REVERT: B 739 ARG cc_start: 0.7463 (ttp-110) cc_final: 0.7250 (ttp-110) REVERT: B 761 LEU cc_start: 0.8492 (mt) cc_final: 0.8161 (mm) REVERT: B 766 SER cc_start: 0.8795 (t) cc_final: 0.8272 (p) REVERT: B 784 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7404 (mm-30) REVERT: B 792 LEU cc_start: 0.8429 (mt) cc_final: 0.8138 (mt) REVERT: B 800 GLU cc_start: 0.7859 (tt0) cc_final: 0.7496 (tt0) REVERT: B 808 LEU cc_start: 0.8386 (mt) cc_final: 0.8027 (mt) REVERT: B 817 VAL cc_start: 0.8748 (t) cc_final: 0.8376 (m) REVERT: B 823 LYS cc_start: 0.8410 (mmtp) cc_final: 0.8127 (mtmm) REVERT: B 824 ASP cc_start: 0.8163 (t0) cc_final: 0.7811 (t0) REVERT: B 831 VAL cc_start: 0.8438 (t) cc_final: 0.8042 (p) REVERT: B 835 MET cc_start: 0.7429 (mmt) cc_final: 0.7220 (mmp) REVERT: B 845 GLN cc_start: 0.7706 (mm110) cc_final: 0.6866 (mm-40) REVERT: B 857 LYS cc_start: 0.8622 (tttt) cc_final: 0.8410 (ptpt) REVERT: B 864 LYS cc_start: 0.8391 (tttp) cc_final: 0.7805 (ttmt) REVERT: B 872 SER cc_start: 0.8795 (t) cc_final: 0.8240 (m) REVERT: B 879 LYS cc_start: 0.7272 (mmtm) cc_final: 0.6806 (mmtm) REVERT: B 891 TYR cc_start: 0.7874 (m-10) cc_final: 0.7307 (m-10) REVERT: B 897 LYS cc_start: 0.8469 (mtmt) cc_final: 0.8006 (mtmt) REVERT: B 899 LEU cc_start: 0.7700 (mt) cc_final: 0.7046 (mt) REVERT: B 925 ASP cc_start: 0.7293 (t0) cc_final: 0.6967 (t70) REVERT: B 943 GLU cc_start: 0.7474 (tm-30) cc_final: 0.6906 (tm-30) REVERT: B 1006 VAL cc_start: 0.8188 (OUTLIER) cc_final: 0.7955 (p) REVERT: B 1048 TYR cc_start: 0.8511 (t80) cc_final: 0.8133 (t80) REVERT: B 1049 ASN cc_start: 0.8162 (m-40) cc_final: 0.7776 (m110) REVERT: B 1063 LYS cc_start: 0.8603 (mmtt) cc_final: 0.8319 (mmtt) REVERT: B 1095 GLU cc_start: 0.7985 (mt-10) cc_final: 0.7615 (mt-10) REVERT: B 1138 ARG cc_start: 0.7950 (mtp180) cc_final: 0.7658 (ttm-80) REVERT: C 8 GLN cc_start: 0.7499 (mt0) cc_final: 0.7127 (mt0) REVERT: C 19 THR cc_start: 0.8966 (m) cc_final: 0.8626 (p) REVERT: C 20 LEU cc_start: 0.8698 (mt) cc_final: 0.8247 (mt) REVERT: C 50 TYR cc_start: 0.6347 (m-80) cc_final: 0.6018 (m-80) REVERT: C 66 GLN cc_start: 0.7997 (OUTLIER) cc_final: 0.7791 (tt0) REVERT: D 137 TRP cc_start: 0.7472 (p90) cc_final: 0.7188 (p90) REVERT: D 265 ILE cc_start: 0.5054 (OUTLIER) cc_final: 0.4706 (pt) REVERT: E 1 MET cc_start: 0.6307 (mpt) cc_final: 0.6028 (mpt) REVERT: E 23 LYS cc_start: 0.7517 (OUTLIER) cc_final: 0.7014 (pttp) REVERT: E 31 MET cc_start: 0.5518 (mpp) cc_final: 0.5150 (mpp) REVERT: E 55 ASP cc_start: 0.7530 (OUTLIER) cc_final: 0.7251 (p0) REVERT: E 94 MET cc_start: 0.5693 (tpp) cc_final: 0.5266 (tpt) REVERT: E 98 GLU cc_start: 0.8089 (mt-10) cc_final: 0.7704 (mt-10) REVERT: E 113 MET cc_start: 0.6434 (ttp) cc_final: 0.6184 (ttp) REVERT: E 168 ASN cc_start: 0.8728 (m110) cc_final: 0.8307 (m-40) REVERT: E 174 ILE cc_start: 0.7839 (OUTLIER) cc_final: 0.7579 (mp) REVERT: E 176 LEU cc_start: 0.8782 (mt) cc_final: 0.8510 (pp) REVERT: E 177 ARG cc_start: 0.7954 (mmt90) cc_final: 0.7507 (mmm160) REVERT: E 180 ARG cc_start: 0.8151 (ttm-80) cc_final: 0.7874 (tpt90) REVERT: E 348 MET cc_start: 0.6845 (mmp) cc_final: 0.6633 (mmp) REVERT: E 369 LEU cc_start: 0.7920 (tp) cc_final: 0.7486 (tp) REVERT: E 376 LYS cc_start: 0.8242 (tttt) cc_final: 0.7822 (mttp) REVERT: E 390 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7536 (mm-30) REVERT: E 415 MET cc_start: 0.7713 (OUTLIER) cc_final: 0.7326 (tpp) REVERT: E 421 SER cc_start: 0.8033 (m) cc_final: 0.7354 (p) REVERT: E 447 TRP cc_start: 0.7818 (t60) cc_final: 0.7538 (t-100) REVERT: E 450 GLU cc_start: 0.7128 (tp30) cc_final: 0.6337 (tp30) REVERT: E 484 ARG cc_start: 0.7743 (ttm110) cc_final: 0.7060 (ttm110) REVERT: E 485 ARG cc_start: 0.8059 (mmt90) cc_final: 0.7656 (mmm-85) REVERT: E 489 LEU cc_start: 0.8725 (tt) cc_final: 0.8497 (tp) REVERT: E 493 LEU cc_start: 0.8093 (mt) cc_final: 0.7538 (mt) REVERT: E 494 GLU cc_start: 0.6767 (mp0) cc_final: 0.6411 (mp0) REVERT: E 525 ARG cc_start: 0.7349 (ttt180) cc_final: 0.7004 (ttt-90) REVERT: E 535 LYS cc_start: 0.7893 (tptt) cc_final: 0.7605 (tppt) REVERT: E 571 MET cc_start: 0.7207 (tpp) cc_final: 0.6279 (tpp) REVERT: E 572 MET cc_start: 0.7940 (mtm) cc_final: 0.7666 (mpp) REVERT: E 589 GLU cc_start: 0.7289 (mm-30) cc_final: 0.6862 (mm-30) REVERT: E 594 LEU cc_start: 0.8192 (mt) cc_final: 0.7856 (mt) REVERT: E 622 PHE cc_start: 0.7859 (m-80) cc_final: 0.7550 (m-10) REVERT: E 679 LYS cc_start: 0.8575 (mtmt) cc_final: 0.8224 (mtpp) REVERT: E 724 LYS cc_start: 0.8444 (tttt) cc_final: 0.8169 (ttpt) REVERT: E 733 ASN cc_start: 0.7816 (t0) cc_final: 0.7472 (t0) REVERT: E 736 LYS cc_start: 0.8450 (tttm) cc_final: 0.8096 (tttt) REVERT: E 743 SER cc_start: 0.8324 (m) cc_final: 0.7953 (t) REVERT: E 755 ARG cc_start: 0.7755 (mtm-85) cc_final: 0.7239 (mtm-85) REVERT: E 759 CYS cc_start: 0.8363 (t) cc_final: 0.7771 (t) REVERT: E 760 LYS cc_start: 0.8427 (tttt) cc_final: 0.7604 (tttm) REVERT: E 767 ARG cc_start: 0.7888 (mtm-85) cc_final: 0.7657 (mtp180) REVERT: E 773 GLN cc_start: 0.7606 (tm-30) cc_final: 0.7238 (tm-30) REVERT: E 777 LYS cc_start: 0.8435 (mmtt) cc_final: 0.8228 (mmmt) REVERT: E 787 GLN cc_start: 0.7914 (mm-40) cc_final: 0.7605 (mm-40) REVERT: E 807 LYS cc_start: 0.7946 (ttpt) cc_final: 0.7718 (ptmt) REVERT: E 808 TYR cc_start: 0.7878 (m-80) cc_final: 0.7281 (m-80) REVERT: E 811 GLU cc_start: 0.7773 (tt0) cc_final: 0.7390 (tp30) REVERT: E 813 ILE cc_start: 0.8579 (mt) cc_final: 0.8370 (tt) REVERT: E 1014 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6849 (mm-30) REVERT: E 1052 SER cc_start: 0.8150 (m) cc_final: 0.7621 (p) REVERT: E 1056 ARG cc_start: 0.8167 (ttm-80) cc_final: 0.7622 (tpp80) REVERT: E 1063 TYR cc_start: 0.8215 (m-80) cc_final: 0.7961 (m-80) REVERT: E 1076 ILE cc_start: 0.8696 (OUTLIER) cc_final: 0.8240 (tp) REVERT: E 1131 TYR cc_start: 0.7313 (m-80) cc_final: 0.6789 (m-80) REVERT: E 1145 ARG cc_start: 0.7908 (mtm-85) cc_final: 0.7662 (ptp-110) REVERT: E 1166 MET cc_start: 0.7875 (mmm) cc_final: 0.7453 (tpp) REVERT: E 1210 LYS cc_start: 0.7058 (mttt) cc_final: 0.6533 (mttp) REVERT: E 1219 LEU cc_start: 0.8119 (tp) cc_final: 0.7654 (tp) REVERT: E 1336 THR cc_start: 0.8520 (m) cc_final: 0.8126 (p) REVERT: E 1355 PHE cc_start: 0.7894 (m-10) cc_final: 0.7688 (m-10) REVERT: E 1362 LYS cc_start: 0.8086 (mttp) cc_final: 0.7791 (mtmt) REVERT: E 1391 ARG cc_start: 0.7028 (ttt180) cc_final: 0.6650 (ttt180) REVERT: E 1392 GLN cc_start: 0.7539 (mt0) cc_final: 0.7303 (mm110) REVERT: F 1 MET cc_start: 0.6209 (ptp) cc_final: 0.5429 (ptp) REVERT: F 16 ASN cc_start: 0.7195 (m-40) cc_final: 0.6915 (m-40) REVERT: F 40 GLU cc_start: 0.6909 (mt-10) cc_final: 0.6610 (mt-10) REVERT: F 42 TYR cc_start: 0.7747 (m-10) cc_final: 0.7010 (m-80) REVERT: F 64 MET cc_start: 0.7561 (ttp) cc_final: 0.7217 (ttm) REVERT: F 68 ARG cc_start: 0.7924 (ttm110) cc_final: 0.7673 (ttp80) REVERT: F 90 GLU cc_start: 0.7400 (tt0) cc_final: 0.6998 (tt0) REVERT: F 101 ILE cc_start: 0.8130 (mt) cc_final: 0.7885 (pt) REVERT: F 108 VAL cc_start: 0.8265 (OUTLIER) cc_final: 0.8051 (p) REVERT: F 127 GLU cc_start: 0.7012 (tp30) cc_final: 0.6677 (tp30) REVERT: F 194 GLU cc_start: 0.7104 (tt0) cc_final: 0.6433 (tm-30) REVERT: F 195 VAL cc_start: 0.8214 (t) cc_final: 0.7547 (m) REVERT: F 196 SER cc_start: 0.7804 (t) cc_final: 0.7311 (p) REVERT: F 234 GLN cc_start: 0.7309 (tp40) cc_final: 0.6481 (tp40) REVERT: F 253 ILE cc_start: 0.8320 (mt) cc_final: 0.8109 (pt) REVERT: F 257 THR cc_start: 0.8081 (p) cc_final: 0.7523 (t) REVERT: F 260 CYS cc_start: 0.7332 (p) cc_final: 0.7125 (p) REVERT: F 262 ASN cc_start: 0.7800 (p0) cc_final: 0.7453 (t0) REVERT: F 263 ARG cc_start: 0.7752 (ttp-110) cc_final: 0.7119 (ttp-110) REVERT: F 276 MET cc_start: 0.7537 (mtp) cc_final: 0.7264 (mtp) REVERT: F 283 LEU cc_start: 0.8283 (tp) cc_final: 0.7937 (tt) REVERT: F 298 LYS cc_start: 0.8356 (tttt) cc_final: 0.8050 (tttt) REVERT: F 301 ARG cc_start: 0.7407 (mtt180) cc_final: 0.6818 (mtm-85) REVERT: F 312 GLU cc_start: 0.6895 (mp0) cc_final: 0.6324 (mp0) REVERT: F 326 SER cc_start: 0.8235 (t) cc_final: 0.7536 (p) REVERT: F 328 LEU cc_start: 0.7834 (mt) cc_final: 0.7513 (mt) REVERT: F 362 MET cc_start: 0.7662 (mtm) cc_final: 0.7440 (mtm) REVERT: F 437 MET cc_start: 0.3525 (mtp) cc_final: 0.2911 (ppp) REVERT: F 449 MET cc_start: 0.0923 (tpp) cc_final: 0.0681 (tpp) REVERT: F 581 MET cc_start: 0.2850 (tpp) cc_final: 0.2275 (tpp) REVERT: F 727 GLN cc_start: 0.8482 (mm-40) cc_final: 0.8187 (mm110) REVERT: F 738 SER cc_start: 0.8401 (t) cc_final: 0.7859 (p) REVERT: F 739 ARG cc_start: 0.7647 (ttp80) cc_final: 0.7266 (ptm-80) REVERT: F 761 LEU cc_start: 0.8583 (mt) cc_final: 0.8283 (mm) REVERT: F 792 LEU cc_start: 0.8388 (mt) cc_final: 0.7980 (mt) REVERT: F 795 ASP cc_start: 0.7709 (t0) cc_final: 0.7126 (t70) REVERT: F 800 GLU cc_start: 0.7786 (tt0) cc_final: 0.7418 (tt0) REVERT: F 808 LEU cc_start: 0.8067 (mt) cc_final: 0.7752 (mt) REVERT: F 812 TYR cc_start: 0.6737 (m-10) cc_final: 0.6476 (m-10) REVERT: F 817 VAL cc_start: 0.8714 (t) cc_final: 0.8269 (m) REVERT: F 831 VAL cc_start: 0.8483 (t) cc_final: 0.8188 (p) REVERT: F 844 LYS cc_start: 0.8089 (mttt) cc_final: 0.7826 (mttt) REVERT: F 855 ASP cc_start: 0.7835 (m-30) cc_final: 0.7484 (t0) REVERT: F 857 LYS cc_start: 0.8599 (tttt) cc_final: 0.8270 (tttt) REVERT: F 872 SER cc_start: 0.8656 (t) cc_final: 0.8108 (m) REVERT: F 874 VAL cc_start: 0.8305 (OUTLIER) cc_final: 0.8098 (t) REVERT: F 879 LYS cc_start: 0.7060 (mmtm) cc_final: 0.6619 (mmtm) REVERT: F 891 TYR cc_start: 0.7884 (m-10) cc_final: 0.7382 (m-10) REVERT: F 893 TRP cc_start: 0.8276 (t-100) cc_final: 0.8068 (t-100) REVERT: F 897 LYS cc_start: 0.8473 (mtmt) cc_final: 0.8107 (mtmt) REVERT: F 902 GLU cc_start: 0.7389 (tp30) cc_final: 0.6828 (tm-30) REVERT: F 910 MET cc_start: 0.7169 (tpp) cc_final: 0.6771 (tpp) REVERT: F 954 MET cc_start: 0.7125 (mmm) cc_final: 0.6910 (mmp) REVERT: F 959 ILE cc_start: 0.7914 (mt) cc_final: 0.7550 (mp) REVERT: F 995 VAL cc_start: 0.8169 (OUTLIER) cc_final: 0.7861 (p) REVERT: F 1006 VAL cc_start: 0.8151 (OUTLIER) cc_final: 0.7825 (p) REVERT: F 1033 VAL cc_start: 0.8076 (m) cc_final: 0.7768 (p) REVERT: F 1048 TYR cc_start: 0.8453 (t80) cc_final: 0.8109 (t80) REVERT: F 1057 ARG cc_start: 0.7794 (mmm160) cc_final: 0.7426 (tpp80) REVERT: F 1063 LYS cc_start: 0.8449 (mmtt) cc_final: 0.8083 (mmtt) REVERT: F 1067 LYS cc_start: 0.8684 (mttt) cc_final: 0.8200 (mtpp) REVERT: F 1106 GLN cc_start: 0.8333 (pt0) cc_final: 0.7643 (pp30) REVERT: F 1138 ARG cc_start: 0.7926 (mtp180) cc_final: 0.7570 (ttm-80) REVERT: G 19 THR cc_start: 0.8973 (m) cc_final: 0.8725 (p) REVERT: G 38 TRP cc_start: 0.7649 (m100) cc_final: 0.7430 (t60) REVERT: G 64 LEU cc_start: 0.8047 (mt) cc_final: 0.7585 (mt) REVERT: G 66 GLN cc_start: 0.7338 (mt0) cc_final: 0.7072 (mt0) REVERT: H 179 LEU cc_start: 0.7962 (tp) cc_final: 0.7731 (tp) REVERT: H 240 SER cc_start: 0.7653 (t) cc_final: 0.7356 (p) REVERT: H 265 ILE cc_start: 0.5124 (OUTLIER) cc_final: 0.4799 (pt) outliers start: 137 outliers final: 92 residues processed: 1206 average time/residue: 0.5657 time to fit residues: 1092.6166 Evaluate side-chains 1220 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 1111 time to evaluate : 4.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 661 ILE Chi-restraints excluded: chain A residue 685 ILE Chi-restraints excluded: chain A residue 797 ASP Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1021 ASN Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1067 ASP Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1135 ASN Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1142 GLU Chi-restraints excluded: chain A residue 1144 SER Chi-restraints excluded: chain A residue 1190 ASP Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1256 ASP Chi-restraints excluded: chain A residue 1259 ASN Chi-restraints excluded: chain A residue 1364 CYS Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 45 THR Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 112 ILE Chi-restraints excluded: chain B residue 125 ASP Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 759 GLN Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 894 THR Chi-restraints excluded: chain B residue 927 MET Chi-restraints excluded: chain B residue 985 THR Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain C residue 66 GLN Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 157 ASN Chi-restraints excluded: chain E residue 174 ILE Chi-restraints excluded: chain E residue 354 GLU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 436 ASN Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 689 VAL Chi-restraints excluded: chain E residue 766 SER Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1121 ASN Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1144 SER Chi-restraints excluded: chain E residue 1246 VAL Chi-restraints excluded: chain E residue 1271 LEU Chi-restraints excluded: chain E residue 1290 THR Chi-restraints excluded: chain E residue 1312 MET Chi-restraints excluded: chain E residue 1332 SER Chi-restraints excluded: chain E residue 1352 ARG Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 45 THR Chi-restraints excluded: chain F residue 57 MET Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 198 ARG Chi-restraints excluded: chain F residue 313 CYS Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 534 MET Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 874 VAL Chi-restraints excluded: chain F residue 991 HIS Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 472 optimal weight: 0.9990 chunk 55 optimal weight: 1.9990 chunk 278 optimal weight: 1.9990 chunk 357 optimal weight: 8.9990 chunk 277 optimal weight: 0.9990 chunk 412 optimal weight: 0.0670 chunk 273 optimal weight: 0.7980 chunk 487 optimal weight: 0.2980 chunk 305 optimal weight: 4.9990 chunk 297 optimal weight: 0.9990 chunk 225 optimal weight: 0.0000 overall best weight: 0.4324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 497 ASN A 602 GLN A1140 HIS A1174 HIS ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 759 GLN B 796 GLN ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 168 ASN ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1289 HIS ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6821 moved from start: 0.3769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 41104 Z= 0.161 Angle : 0.617 11.160 55684 Z= 0.314 Chirality : 0.045 0.280 6294 Planarity : 0.004 0.050 7182 Dihedral : 5.217 33.487 5462 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 12.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.83 % Favored : 92.17 % Rotamer: Outliers : 2.39 % Allowed : 16.06 % Favored : 81.55 % 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: -2.41 (0.12), residues: 5044 helix: -0.67 (0.14), residues: 1366 sheet: -1.37 (0.16), residues: 1106 loop : -2.23 (0.12), residues: 2572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP H 137 HIS 0.007 0.001 HIS H 271 PHE 0.027 0.001 PHE D 193 TYR 0.032 0.001 TYR E 49 ARG 0.007 0.000 ARG B 263 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1239 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1132 time to evaluate : 4.198 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: A 11 LYS cc_start: 0.6595 (mmmt) cc_final: 0.6339 (mtmm) REVERT: A 85 MET cc_start: 0.8477 (tpp) cc_final: 0.8264 (tpp) REVERT: A 113 MET cc_start: 0.6350 (ttp) cc_final: 0.6084 (ttp) REVERT: A 155 MET cc_start: 0.6115 (mmp) cc_final: 0.5863 (mmp) REVERT: A 176 LEU cc_start: 0.8629 (mt) cc_final: 0.8366 (mt) REVERT: A 331 LEU cc_start: 0.7897 (mt) cc_final: 0.7604 (mt) REVERT: A 344 LEU cc_start: 0.8016 (tp) cc_final: 0.7738 (tp) REVERT: A 347 PHE cc_start: 0.8416 (m-10) cc_final: 0.7758 (m-80) REVERT: A 354 GLU cc_start: 0.8292 (mt-10) cc_final: 0.8036 (mt-10) REVERT: A 376 LYS cc_start: 0.8153 (tttt) cc_final: 0.7699 (mttm) REVERT: A 377 HIS cc_start: 0.8010 (t70) cc_final: 0.7632 (t70) REVERT: A 381 LEU cc_start: 0.8083 (mt) cc_final: 0.7520 (tp) REVERT: A 427 MET cc_start: 0.7711 (mmm) cc_final: 0.7296 (mmm) REVERT: A 450 GLU cc_start: 0.6852 (tp30) cc_final: 0.6276 (tp30) REVERT: A 461 THR cc_start: 0.7685 (t) cc_final: 0.7303 (p) REVERT: A 462 MET cc_start: 0.7258 (mmm) cc_final: 0.6616 (mmm) REVERT: A 466 ILE cc_start: 0.8809 (mp) cc_final: 0.8605 (mp) REVERT: A 484 ARG cc_start: 0.7621 (ttm110) cc_final: 0.7049 (ttm110) REVERT: A 485 ARG cc_start: 0.7981 (mmt90) cc_final: 0.7689 (mtp85) REVERT: A 489 LEU cc_start: 0.8684 (tt) cc_final: 0.8456 (tp) REVERT: A 493 LEU cc_start: 0.8082 (mt) cc_final: 0.7786 (mt) REVERT: A 542 SER cc_start: 0.8369 (m) cc_final: 0.8105 (p) REVERT: A 562 SER cc_start: 0.7713 (m) cc_final: 0.7351 (p) REVERT: A 571 MET cc_start: 0.7164 (tpp) cc_final: 0.6239 (tpp) REVERT: A 574 PHE cc_start: 0.7526 (t80) cc_final: 0.7084 (t80) REVERT: A 589 GLU cc_start: 0.7202 (mm-30) cc_final: 0.6754 (mm-30) REVERT: A 594 LEU cc_start: 0.8349 (mt) cc_final: 0.8004 (mt) REVERT: A 598 GLN cc_start: 0.7301 (pp30) cc_final: 0.7062 (pp30) REVERT: A 599 LEU cc_start: 0.7676 (tp) cc_final: 0.7452 (tp) REVERT: A 618 ASP cc_start: 0.7490 (m-30) cc_final: 0.7041 (t70) REVERT: A 638 LEU cc_start: 0.8290 (mt) cc_final: 0.8045 (mt) REVERT: A 724 LYS cc_start: 0.8437 (tttt) cc_final: 0.8103 (ttpt) REVERT: A 733 ASN cc_start: 0.7647 (t0) cc_final: 0.7362 (t0) REVERT: A 743 SER cc_start: 0.8215 (m) cc_final: 0.7748 (t) REVERT: A 755 ARG cc_start: 0.7995 (mtm-85) cc_final: 0.7259 (mtm-85) REVERT: A 760 LYS cc_start: 0.8339 (tttt) cc_final: 0.7705 (tttm) REVERT: A 767 ARG cc_start: 0.7898 (mtp180) cc_final: 0.7553 (mtm180) REVERT: A 773 GLN cc_start: 0.7637 (tm-30) cc_final: 0.6986 (tp40) REVERT: A 775 ILE cc_start: 0.8581 (tt) cc_final: 0.8286 (mt) REVERT: A 777 LYS cc_start: 0.8324 (mmtt) cc_final: 0.7961 (mmmt) REVERT: A 787 GLN cc_start: 0.7810 (mm-40) cc_final: 0.7579 (mm-40) REVERT: A 804 LYS cc_start: 0.7672 (pttp) cc_final: 0.7209 (pttp) REVERT: A 807 LYS cc_start: 0.7833 (mttt) cc_final: 0.7594 (mttt) REVERT: A 808 TYR cc_start: 0.7853 (m-80) cc_final: 0.7642 (m-80) REVERT: A 811 GLU cc_start: 0.7560 (tt0) cc_final: 0.7273 (tp30) REVERT: A 855 ARG cc_start: 0.7568 (ttp-170) cc_final: 0.7363 (ttt-90) REVERT: A 863 LEU cc_start: 0.7777 (mt) cc_final: 0.7551 (mt) REVERT: A 1014 GLU cc_start: 0.7115 (mm-30) cc_final: 0.6779 (mm-30) REVERT: A 1029 PHE cc_start: 0.7372 (m-80) cc_final: 0.7135 (m-80) REVERT: A 1044 ARG cc_start: 0.7412 (mtp85) cc_final: 0.7141 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8154 (tt0) cc_final: 0.7950 (tt0) REVERT: A 1052 SER cc_start: 0.8131 (m) cc_final: 0.7626 (p) REVERT: A 1056 ARG cc_start: 0.8074 (ttm-80) cc_final: 0.7791 (ttm-80) REVERT: A 1071 PHE cc_start: 0.7960 (m-80) cc_final: 0.7545 (m-80) REVERT: A 1076 ILE cc_start: 0.8651 (OUTLIER) cc_final: 0.8329 (tt) REVERT: A 1104 ARG cc_start: 0.7361 (mmt90) cc_final: 0.7032 (mmt90) REVERT: A 1156 TRP cc_start: 0.7479 (p90) cc_final: 0.7200 (p90) REVERT: A 1191 ARG cc_start: 0.8024 (mmt90) cc_final: 0.7581 (mtt90) REVERT: A 1210 LYS cc_start: 0.6347 (mttt) cc_final: 0.4780 (mmtp) REVERT: A 1219 LEU cc_start: 0.7956 (tp) cc_final: 0.7518 (tp) REVERT: A 1222 ASN cc_start: 0.8413 (m-40) cc_final: 0.8168 (m-40) REVERT: A 1280 TRP cc_start: 0.7922 (m100) cc_final: 0.7580 (m100) REVERT: A 1313 LEU cc_start: 0.7876 (tp) cc_final: 0.7627 (mp) REVERT: A 1332 SER cc_start: 0.6794 (m) cc_final: 0.6386 (p) REVERT: A 1352 ARG cc_start: 0.7210 (mmt-90) cc_final: 0.6996 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7848 (m-10) cc_final: 0.7498 (m-10) REVERT: A 1362 LYS cc_start: 0.8074 (mttp) cc_final: 0.7698 (mttt) REVERT: A 1365 TYR cc_start: 0.8448 (m-80) cc_final: 0.8178 (m-80) REVERT: A 1392 GLN cc_start: 0.7784 (mm-40) cc_final: 0.7431 (mm-40) REVERT: B 64 MET cc_start: 0.7601 (ttp) cc_final: 0.7262 (ttm) REVERT: B 68 ARG cc_start: 0.7826 (ttm110) cc_final: 0.7470 (ttp80) REVERT: B 101 ILE cc_start: 0.8343 (OUTLIER) cc_final: 0.7819 (pt) REVERT: B 131 ILE cc_start: 0.8131 (mt) cc_final: 0.7891 (mm) REVERT: B 141 LYS cc_start: 0.7461 (tppt) cc_final: 0.6938 (tppt) REVERT: B 157 ILE cc_start: 0.8214 (mt) cc_final: 0.7960 (mm) REVERT: B 163 HIS cc_start: 0.7502 (t-90) cc_final: 0.7140 (t-90) REVERT: B 167 VAL cc_start: 0.8630 (OUTLIER) cc_final: 0.8355 (t) REVERT: B 178 ILE cc_start: 0.8202 (OUTLIER) cc_final: 0.7908 (pt) REVERT: B 191 LYS cc_start: 0.8310 (tttt) cc_final: 0.7440 (mtmm) REVERT: B 194 GLU cc_start: 0.7025 (tt0) cc_final: 0.6373 (tm-30) REVERT: B 195 VAL cc_start: 0.8165 (t) cc_final: 0.7454 (m) REVERT: B 196 SER cc_start: 0.7841 (t) cc_final: 0.7356 (p) REVERT: B 234 GLN cc_start: 0.7341 (tp40) cc_final: 0.6605 (tp40) REVERT: B 235 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6905 (mm-30) REVERT: B 241 ASN cc_start: 0.7544 (t0) cc_final: 0.7218 (t0) REVERT: B 253 ILE cc_start: 0.8231 (mt) cc_final: 0.8022 (pt) REVERT: B 260 CYS cc_start: 0.7321 (p) cc_final: 0.7078 (p) REVERT: B 265 ASP cc_start: 0.7671 (m-30) cc_final: 0.7393 (m-30) REVERT: B 282 MET cc_start: 0.7987 (tpp) cc_final: 0.7366 (tpp) REVERT: B 291 MET cc_start: 0.4974 (mtt) cc_final: 0.4632 (tmm) REVERT: B 299 ASP cc_start: 0.7130 (t0) cc_final: 0.6870 (t0) REVERT: B 301 ARG cc_start: 0.7306 (mtt180) cc_final: 0.6690 (mtm-85) REVERT: B 303 GLU cc_start: 0.7115 (mp0) cc_final: 0.6859 (mp0) REVERT: B 312 GLU cc_start: 0.7040 (mp0) cc_final: 0.6393 (mp0) REVERT: B 319 ASN cc_start: 0.7857 (m-40) cc_final: 0.7608 (t0) REVERT: B 326 SER cc_start: 0.8087 (t) cc_final: 0.7540 (p) REVERT: B 328 LEU cc_start: 0.7586 (mt) cc_final: 0.7290 (mt) REVERT: B 348 VAL cc_start: 0.7464 (m) cc_final: 0.7244 (p) REVERT: B 372 GLN cc_start: 0.7008 (tm-30) cc_final: 0.6694 (tm-30) REVERT: B 379 SER cc_start: 0.8281 (m) cc_final: 0.7885 (t) REVERT: B 437 MET cc_start: 0.2780 (mmt) cc_final: 0.2486 (mmp) REVERT: B 534 MET cc_start: 0.3884 (mmp) cc_final: 0.3515 (mmp) REVERT: B 723 LYS cc_start: 0.7441 (mttp) cc_final: 0.7051 (mmmt) REVERT: B 727 GLN cc_start: 0.8187 (mm-40) cc_final: 0.7837 (mm110) REVERT: B 739 ARG cc_start: 0.7416 (ttp-110) cc_final: 0.7063 (ptm-80) REVERT: B 761 LEU cc_start: 0.8424 (mt) cc_final: 0.8121 (mm) REVERT: B 766 SER cc_start: 0.8801 (t) cc_final: 0.8307 (p) REVERT: B 784 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7522 (mm-30) REVERT: B 792 LEU cc_start: 0.8434 (mt) cc_final: 0.8065 (mt) REVERT: B 800 GLU cc_start: 0.7880 (tt0) cc_final: 0.7511 (tt0) REVERT: B 808 LEU cc_start: 0.8282 (mt) cc_final: 0.7892 (mt) REVERT: B 811 GLU cc_start: 0.7271 (tt0) cc_final: 0.7033 (tt0) REVERT: B 817 VAL cc_start: 0.8841 (t) cc_final: 0.8356 (m) REVERT: B 823 LYS cc_start: 0.8356 (mmtp) cc_final: 0.8089 (mtmm) REVERT: B 824 ASP cc_start: 0.8094 (t0) cc_final: 0.7602 (t0) REVERT: B 828 TYR cc_start: 0.7610 (m-80) cc_final: 0.7119 (m-80) REVERT: B 831 VAL cc_start: 0.8278 (t) cc_final: 0.7900 (p) REVERT: B 835 MET cc_start: 0.7523 (mmt) cc_final: 0.7284 (mmt) REVERT: B 845 GLN cc_start: 0.7652 (mm110) cc_final: 0.6860 (mm-40) REVERT: B 864 LYS cc_start: 0.8287 (tttp) cc_final: 0.7652 (ttmm) REVERT: B 872 SER cc_start: 0.8762 (t) cc_final: 0.8223 (m) REVERT: B 879 LYS cc_start: 0.7173 (mmtm) cc_final: 0.6722 (mmtm) REVERT: B 891 TYR cc_start: 0.7814 (m-10) cc_final: 0.7118 (m-10) REVERT: B 897 LYS cc_start: 0.8423 (mtmt) cc_final: 0.7961 (mtmt) REVERT: B 899 LEU cc_start: 0.7663 (mt) cc_final: 0.7225 (mt) REVERT: B 936 LYS cc_start: 0.7618 (mmmm) cc_final: 0.7206 (mmtp) REVERT: B 969 GLU cc_start: 0.7151 (tt0) cc_final: 0.6824 (tt0) REVERT: B 989 ARG cc_start: 0.7365 (ptm160) cc_final: 0.6953 (mtm-85) REVERT: B 1006 VAL cc_start: 0.8235 (OUTLIER) cc_final: 0.8012 (p) REVERT: B 1048 TYR cc_start: 0.8496 (t80) cc_final: 0.8129 (t80) REVERT: B 1049 ASN cc_start: 0.7982 (m-40) cc_final: 0.7724 (m110) REVERT: B 1063 LYS cc_start: 0.8547 (mmtt) cc_final: 0.8315 (mmtt) REVERT: B 1095 GLU cc_start: 0.7890 (mt-10) cc_final: 0.7473 (mt-10) REVERT: B 1138 ARG cc_start: 0.7911 (mtp180) cc_final: 0.7709 (ttm-80) REVERT: C 8 GLN cc_start: 0.7394 (mt0) cc_final: 0.7018 (mt0) REVERT: C 19 THR cc_start: 0.8944 (m) cc_final: 0.8599 (p) REVERT: C 20 LEU cc_start: 0.8641 (mt) cc_final: 0.8191 (mt) REVERT: C 50 TYR cc_start: 0.6255 (m-80) cc_final: 0.5952 (m-80) REVERT: C 66 GLN cc_start: 0.7995 (OUTLIER) cc_final: 0.7779 (tt0) REVERT: D 137 TRP cc_start: 0.7381 (p90) cc_final: 0.7154 (p90) REVERT: D 265 ILE cc_start: 0.4962 (OUTLIER) cc_final: 0.4638 (pt) REVERT: E 1 MET cc_start: 0.6297 (mpt) cc_final: 0.6012 (mpt) REVERT: E 23 LYS cc_start: 0.7720 (OUTLIER) cc_final: 0.7163 (pttp) REVERT: E 31 MET cc_start: 0.5331 (mpp) cc_final: 0.4962 (mpp) REVERT: E 55 ASP cc_start: 0.7520 (OUTLIER) cc_final: 0.7215 (p0) REVERT: E 94 MET cc_start: 0.5629 (tpp) cc_final: 0.5233 (tpt) REVERT: E 98 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7691 (mt-10) REVERT: E 101 LEU cc_start: 0.8824 (tp) cc_final: 0.8477 (tp) REVERT: E 113 MET cc_start: 0.6435 (ttp) cc_final: 0.6193 (ttp) REVERT: E 168 ASN cc_start: 0.8721 (m-40) cc_final: 0.8227 (m-40) REVERT: E 177 ARG cc_start: 0.7925 (mmt90) cc_final: 0.7387 (mmm160) REVERT: E 356 MET cc_start: 0.8466 (mmt) cc_final: 0.7935 (mmt) REVERT: E 357 MET cc_start: 0.6810 (mtt) cc_final: 0.6477 (mtt) REVERT: E 369 LEU cc_start: 0.7777 (tp) cc_final: 0.7354 (tp) REVERT: E 376 LYS cc_start: 0.8177 (tttt) cc_final: 0.7765 (mttp) REVERT: E 390 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7471 (mm-30) REVERT: E 415 MET cc_start: 0.7642 (OUTLIER) cc_final: 0.7280 (tpp) REVERT: E 421 SER cc_start: 0.7831 (m) cc_final: 0.7127 (p) REVERT: E 447 TRP cc_start: 0.7752 (t60) cc_final: 0.7468 (t-100) REVERT: E 450 GLU cc_start: 0.6934 (tp30) cc_final: 0.6246 (tp30) REVERT: E 484 ARG cc_start: 0.7711 (ttm110) cc_final: 0.7163 (ttm110) REVERT: E 485 ARG cc_start: 0.7991 (mmt90) cc_final: 0.7619 (mmm-85) REVERT: E 489 LEU cc_start: 0.8653 (tt) cc_final: 0.8397 (tp) REVERT: E 493 LEU cc_start: 0.8060 (mt) cc_final: 0.7504 (mt) REVERT: E 494 GLU cc_start: 0.6721 (mp0) cc_final: 0.6333 (mp0) REVERT: E 525 ARG cc_start: 0.7336 (ttt180) cc_final: 0.6944 (ttt90) REVERT: E 535 LYS cc_start: 0.7985 (tptt) cc_final: 0.7703 (tppt) REVERT: E 542 SER cc_start: 0.8514 (m) cc_final: 0.8265 (p) REVERT: E 570 GLU cc_start: 0.7405 (tt0) cc_final: 0.7171 (tt0) REVERT: E 571 MET cc_start: 0.7136 (tpp) cc_final: 0.6234 (tpp) REVERT: E 572 MET cc_start: 0.7892 (mtm) cc_final: 0.7636 (mpp) REVERT: E 589 GLU cc_start: 0.7396 (mm-30) cc_final: 0.6973 (mm-30) REVERT: E 594 LEU cc_start: 0.8168 (mt) cc_final: 0.7821 (mt) REVERT: E 622 PHE cc_start: 0.7807 (m-80) cc_final: 0.7418 (m-10) REVERT: E 679 LYS cc_start: 0.8553 (mtmt) cc_final: 0.8183 (mtpp) REVERT: E 724 LYS cc_start: 0.8437 (tttt) cc_final: 0.8212 (ttpt) REVERT: E 733 ASN cc_start: 0.7710 (t0) cc_final: 0.7383 (t0) REVERT: E 743 SER cc_start: 0.8379 (m) cc_final: 0.8008 (t) REVERT: E 755 ARG cc_start: 0.7771 (mtm-85) cc_final: 0.7193 (mtm-85) REVERT: E 760 LYS cc_start: 0.8342 (tttt) cc_final: 0.7561 (tttm) REVERT: E 767 ARG cc_start: 0.7879 (mtm-85) cc_final: 0.7365 (mtp180) REVERT: E 772 ARG cc_start: 0.7831 (mtp85) cc_final: 0.7482 (mmm-85) REVERT: E 773 GLN cc_start: 0.7353 (tm-30) cc_final: 0.6870 (tm-30) REVERT: E 777 LYS cc_start: 0.8334 (mmtt) cc_final: 0.8124 (mmmt) REVERT: E 787 GLN cc_start: 0.7807 (mm-40) cc_final: 0.7495 (mm-40) REVERT: E 807 LYS cc_start: 0.7922 (ttpt) cc_final: 0.7685 (ptmt) REVERT: E 808 TYR cc_start: 0.7862 (m-80) cc_final: 0.7397 (m-80) REVERT: E 811 GLU cc_start: 0.7752 (tt0) cc_final: 0.7333 (tp30) REVERT: E 813 ILE cc_start: 0.8607 (mt) cc_final: 0.8396 (tt) REVERT: E 872 LYS cc_start: 0.8457 (tptp) cc_final: 0.8033 (tptp) REVERT: E 1014 GLU cc_start: 0.7134 (mm-30) cc_final: 0.6828 (mm-30) REVERT: E 1052 SER cc_start: 0.8155 (m) cc_final: 0.7597 (p) REVERT: E 1056 ARG cc_start: 0.8083 (ttm-80) cc_final: 0.7539 (tpp80) REVERT: E 1063 TYR cc_start: 0.8183 (m-80) cc_final: 0.7958 (m-80) REVERT: E 1076 ILE cc_start: 0.8665 (OUTLIER) cc_final: 0.8272 (tt) REVERT: E 1166 MET cc_start: 0.7847 (mmm) cc_final: 0.7475 (tpp) REVERT: E 1210 LYS cc_start: 0.6939 (mttt) cc_final: 0.6393 (mttp) REVERT: E 1219 LEU cc_start: 0.8027 (tp) cc_final: 0.7769 (mm) REVERT: E 1271 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7860 (mt) REVERT: E 1355 PHE cc_start: 0.7879 (m-10) cc_final: 0.7679 (m-10) REVERT: E 1362 LYS cc_start: 0.8093 (mttp) cc_final: 0.7760 (mtmt) REVERT: E 1380 MET cc_start: 0.6025 (pmm) cc_final: 0.5598 (pmm) REVERT: E 1391 ARG cc_start: 0.6947 (ttt180) cc_final: 0.6586 (ttt180) REVERT: E 1392 GLN cc_start: 0.7521 (mt0) cc_final: 0.7311 (mm110) REVERT: F 1 MET cc_start: 0.6212 (ptp) cc_final: 0.4933 (ptp) REVERT: F 16 ASN cc_start: 0.6901 (m-40) cc_final: 0.6576 (m-40) REVERT: F 38 ARG cc_start: 0.8051 (mmm-85) cc_final: 0.7835 (mmm-85) REVERT: F 40 GLU cc_start: 0.6969 (mt-10) cc_final: 0.6460 (mp0) REVERT: F 42 TYR cc_start: 0.7661 (m-10) cc_final: 0.6892 (m-80) REVERT: F 64 MET cc_start: 0.7536 (ttp) cc_final: 0.7260 (ttm) REVERT: F 68 ARG cc_start: 0.7882 (ttm110) cc_final: 0.7578 (ttp80) REVERT: F 70 LYS cc_start: 0.7905 (tttt) cc_final: 0.7626 (tttt) REVERT: F 90 GLU cc_start: 0.7345 (tt0) cc_final: 0.6953 (tt0) REVERT: F 92 LYS cc_start: 0.7991 (tptp) cc_final: 0.7673 (tptp) REVERT: F 101 ILE cc_start: 0.8116 (mt) cc_final: 0.7873 (pt) REVERT: F 158 ARG cc_start: 0.8150 (tpt170) cc_final: 0.7763 (ttt90) REVERT: F 194 GLU cc_start: 0.7057 (tt0) cc_final: 0.6412 (tm-30) REVERT: F 195 VAL cc_start: 0.8214 (t) cc_final: 0.7516 (m) REVERT: F 196 SER cc_start: 0.7780 (t) cc_final: 0.7231 (p) REVERT: F 234 GLN cc_start: 0.7230 (tp40) cc_final: 0.6431 (tp40) REVERT: F 237 ILE cc_start: 0.8348 (mt) cc_final: 0.7894 (mp) REVERT: F 243 ASP cc_start: 0.6706 (p0) cc_final: 0.5515 (p0) REVERT: F 244 LYS cc_start: 0.7819 (mmtt) cc_final: 0.7453 (mmtt) REVERT: F 257 THR cc_start: 0.8129 (p) cc_final: 0.7491 (t) REVERT: F 260 CYS cc_start: 0.7300 (p) cc_final: 0.7093 (p) REVERT: F 262 ASN cc_start: 0.7750 (p0) cc_final: 0.7341 (t0) REVERT: F 276 MET cc_start: 0.7611 (mtp) cc_final: 0.7165 (mtp) REVERT: F 283 LEU cc_start: 0.8289 (tp) cc_final: 0.7952 (tt) REVERT: F 298 LYS cc_start: 0.8302 (tttt) cc_final: 0.8039 (tttt) REVERT: F 301 ARG cc_start: 0.7416 (mtt180) cc_final: 0.6828 (mtm-85) REVERT: F 312 GLU cc_start: 0.6891 (mp0) cc_final: 0.6292 (mp0) REVERT: F 326 SER cc_start: 0.8224 (t) cc_final: 0.7524 (p) REVERT: F 328 LEU cc_start: 0.7778 (mt) cc_final: 0.7428 (mt) REVERT: F 362 MET cc_start: 0.7545 (mtm) cc_final: 0.7280 (mtm) REVERT: F 437 MET cc_start: 0.3477 (mtp) cc_final: 0.2931 (ppp) REVERT: F 449 MET cc_start: 0.1015 (tpp) cc_final: 0.0804 (tpp) REVERT: F 581 MET cc_start: 0.2710 (tpp) cc_final: 0.2185 (tpp) REVERT: F 727 GLN cc_start: 0.8410 (mm-40) cc_final: 0.8146 (mm110) REVERT: F 736 LEU cc_start: 0.8343 (mm) cc_final: 0.8124 (mt) REVERT: F 738 SER cc_start: 0.8319 (t) cc_final: 0.7753 (p) REVERT: F 739 ARG cc_start: 0.7569 (ttp80) cc_final: 0.7348 (ttp-110) REVERT: F 761 LEU cc_start: 0.8549 (mt) cc_final: 0.8224 (mm) REVERT: F 784 GLU cc_start: 0.7761 (mm-30) cc_final: 0.7298 (mp0) REVERT: F 792 LEU cc_start: 0.8361 (mt) cc_final: 0.7922 (mp) REVERT: F 795 ASP cc_start: 0.7767 (t0) cc_final: 0.7241 (t70) REVERT: F 800 GLU cc_start: 0.7769 (tt0) cc_final: 0.7390 (tt0) REVERT: F 808 LEU cc_start: 0.8064 (mt) cc_final: 0.7681 (mt) REVERT: F 812 TYR cc_start: 0.6642 (m-10) cc_final: 0.6361 (m-10) REVERT: F 817 VAL cc_start: 0.8774 (t) cc_final: 0.8438 (m) REVERT: F 831 VAL cc_start: 0.8334 (t) cc_final: 0.8022 (p) REVERT: F 835 MET cc_start: 0.7677 (mmt) cc_final: 0.7380 (mmt) REVERT: F 844 LYS cc_start: 0.8061 (mttt) cc_final: 0.7815 (mttt) REVERT: F 855 ASP cc_start: 0.7765 (m-30) cc_final: 0.7442 (t0) REVERT: F 857 LYS cc_start: 0.8580 (tttt) cc_final: 0.8265 (tttt) REVERT: F 872 SER cc_start: 0.8585 (t) cc_final: 0.8026 (m) REVERT: F 874 VAL cc_start: 0.8252 (OUTLIER) cc_final: 0.8026 (t) REVERT: F 879 LYS cc_start: 0.7021 (mmtm) cc_final: 0.6565 (mmtm) REVERT: F 891 TYR cc_start: 0.7803 (m-10) cc_final: 0.7069 (m-10) REVERT: F 897 LYS cc_start: 0.8410 (mtmt) cc_final: 0.8079 (mtmt) REVERT: F 902 GLU cc_start: 0.7334 (tp30) cc_final: 0.6721 (tm-30) REVERT: F 910 MET cc_start: 0.7067 (tpp) cc_final: 0.6596 (tpp) REVERT: F 917 LYS cc_start: 0.7591 (tppp) cc_final: 0.7230 (tptp) REVERT: F 947 ARG cc_start: 0.7066 (ttm-80) cc_final: 0.6836 (ttm170) REVERT: F 959 ILE cc_start: 0.7965 (mt) cc_final: 0.7549 (mp) REVERT: F 989 ARG cc_start: 0.7442 (ptm160) cc_final: 0.7053 (mtm-85) REVERT: F 995 VAL cc_start: 0.8134 (OUTLIER) cc_final: 0.7867 (p) REVERT: F 1006 VAL cc_start: 0.8187 (OUTLIER) cc_final: 0.7904 (p) REVERT: F 1048 TYR cc_start: 0.8425 (t80) cc_final: 0.8173 (t80) REVERT: F 1063 LYS cc_start: 0.8329 (mmtt) cc_final: 0.8007 (mmtt) REVERT: F 1067 LYS cc_start: 0.8656 (mttt) cc_final: 0.8169 (mtpp) REVERT: F 1095 GLU cc_start: 0.8073 (mt-10) cc_final: 0.7346 (mm-30) REVERT: F 1138 ARG cc_start: 0.7876 (mtp180) cc_final: 0.7633 (ttm-80) REVERT: G 19 THR cc_start: 0.8953 (m) cc_final: 0.8692 (p) REVERT: G 20 LEU cc_start: 0.8652 (mt) cc_final: 0.8438 (mt) REVERT: G 38 TRP cc_start: 0.7616 (m100) cc_final: 0.7399 (t60) REVERT: G 64 LEU cc_start: 0.8066 (mt) cc_final: 0.7693 (mt) REVERT: G 66 GLN cc_start: 0.7354 (mt0) cc_final: 0.6712 (mt0) REVERT: H 265 ILE cc_start: 0.4975 (OUTLIER) cc_final: 0.4682 (pt) outliers start: 107 outliers final: 75 residues processed: 1178 average time/residue: 0.5498 time to fit residues: 1034.0861 Evaluate side-chains 1202 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 1111 time to evaluate : 4.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 408 MET Chi-restraints excluded: chain A residue 415 MET Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 797 ASP Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1142 GLU Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1259 ASN Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 178 ILE Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 182 TYR Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 814 LEU Chi-restraints excluded: chain B residue 927 MET Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1008 CYS Chi-restraints excluded: chain B residue 1016 ASN Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain C residue 66 GLN Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 185 GLN Chi-restraints excluded: chain E residue 354 GLU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 436 ASN Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 520 THR Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 689 VAL Chi-restraints excluded: chain E residue 766 SER Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1144 SER Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain E residue 1246 VAL Chi-restraints excluded: chain E residue 1271 LEU Chi-restraints excluded: chain F residue 11 LYS Chi-restraints excluded: chain F residue 27 GLU Chi-restraints excluded: chain F residue 198 ARG Chi-restraints excluded: chain F residue 313 CYS Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 534 MET Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 814 LEU Chi-restraints excluded: chain F residue 874 VAL Chi-restraints excluded: chain F residue 927 MET Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1008 CYS Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 301 optimal weight: 0.0770 chunk 194 optimal weight: 0.7980 chunk 291 optimal weight: 3.9990 chunk 146 optimal weight: 1.9990 chunk 95 optimal weight: 5.9990 chunk 94 optimal weight: 3.9990 chunk 310 optimal weight: 2.9990 chunk 332 optimal weight: 5.9990 chunk 241 optimal weight: 0.0060 chunk 45 optimal weight: 0.0040 chunk 383 optimal weight: 2.9990 overall best weight: 0.5768 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 GLN A1140 HIS ** A1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 796 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6820 moved from start: 0.3936 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 41104 Z= 0.170 Angle : 0.625 11.098 55684 Z= 0.316 Chirality : 0.045 0.291 6294 Planarity : 0.004 0.048 7182 Dihedral : 5.059 27.794 5460 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 12.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.83 % Favored : 92.17 % Rotamer: Outliers : 2.19 % Allowed : 16.82 % Favored : 80.99 % 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: -2.25 (0.12), residues: 5044 helix: -0.48 (0.14), residues: 1360 sheet: -1.26 (0.16), residues: 1098 loop : -2.18 (0.12), residues: 2586 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP H 137 HIS 0.005 0.001 HIS E 802 PHE 0.026 0.001 PHE D 193 TYR 0.036 0.001 TYR B 726 ARG 0.008 0.000 ARG B 263 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1221 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 1123 time to evaluate : 4.162 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 11 LYS cc_start: 0.6623 (mmmt) cc_final: 0.6402 (mtmm) REVERT: A 113 MET cc_start: 0.6313 (ttp) cc_final: 0.6032 (ttp) REVERT: A 155 MET cc_start: 0.6131 (mmp) cc_final: 0.5812 (mmp) REVERT: A 176 LEU cc_start: 0.8604 (mt) cc_final: 0.8357 (mt) REVERT: A 331 LEU cc_start: 0.7901 (mt) cc_final: 0.7599 (mt) REVERT: A 354 GLU cc_start: 0.8290 (mt-10) cc_final: 0.8006 (mt-10) REVERT: A 376 LYS cc_start: 0.8160 (tttt) cc_final: 0.7706 (mttm) REVERT: A 377 HIS cc_start: 0.8085 (t70) cc_final: 0.7772 (t70) REVERT: A 381 LEU cc_start: 0.8110 (mt) cc_final: 0.7594 (tp) REVERT: A 386 LYS cc_start: 0.8629 (tttt) cc_final: 0.8245 (ttpt) REVERT: A 415 MET cc_start: 0.7704 (mtm) cc_final: 0.7156 (tpp) REVERT: A 427 MET cc_start: 0.7729 (mmm) cc_final: 0.7322 (mmm) REVERT: A 447 TRP cc_start: 0.7688 (t60) cc_final: 0.7389 (t-100) REVERT: A 450 GLU cc_start: 0.6800 (tp30) cc_final: 0.6094 (tp30) REVERT: A 461 THR cc_start: 0.7885 (t) cc_final: 0.7567 (p) REVERT: A 462 MET cc_start: 0.7346 (mmm) cc_final: 0.6567 (mmm) REVERT: A 466 ILE cc_start: 0.8808 (OUTLIER) cc_final: 0.8592 (mp) REVERT: A 484 ARG cc_start: 0.7627 (ttm110) cc_final: 0.7067 (ttm110) REVERT: A 485 ARG cc_start: 0.7971 (mmt90) cc_final: 0.7675 (mtp85) REVERT: A 493 LEU cc_start: 0.8103 (mt) cc_final: 0.7795 (mt) REVERT: A 542 SER cc_start: 0.8403 (m) cc_final: 0.8198 (p) REVERT: A 571 MET cc_start: 0.7182 (tpp) cc_final: 0.6245 (tpp) REVERT: A 574 PHE cc_start: 0.7540 (t80) cc_final: 0.7076 (t80) REVERT: A 589 GLU cc_start: 0.7186 (mm-30) cc_final: 0.6729 (mm-30) REVERT: A 594 LEU cc_start: 0.8346 (mt) cc_final: 0.8081 (mt) REVERT: A 598 GLN cc_start: 0.7118 (pp30) cc_final: 0.6826 (pp30) REVERT: A 599 LEU cc_start: 0.7666 (tp) cc_final: 0.7309 (tp) REVERT: A 638 LEU cc_start: 0.8295 (mt) cc_final: 0.8078 (mt) REVERT: A 679 LYS cc_start: 0.8472 (mtpp) cc_final: 0.8175 (mttt) REVERT: A 724 LYS cc_start: 0.8429 (tttt) cc_final: 0.8096 (ttpt) REVERT: A 733 ASN cc_start: 0.7647 (t0) cc_final: 0.7389 (t0) REVERT: A 743 SER cc_start: 0.8235 (m) cc_final: 0.7810 (t) REVERT: A 755 ARG cc_start: 0.8016 (mtm-85) cc_final: 0.7317 (mtm-85) REVERT: A 760 LYS cc_start: 0.8338 (tttt) cc_final: 0.7679 (tttm) REVERT: A 767 ARG cc_start: 0.7871 (mtp180) cc_final: 0.7635 (mtm180) REVERT: A 773 GLN cc_start: 0.7657 (tm-30) cc_final: 0.7038 (tp40) REVERT: A 775 ILE cc_start: 0.8572 (tt) cc_final: 0.8280 (mt) REVERT: A 777 LYS cc_start: 0.8317 (mmtt) cc_final: 0.7971 (mmmt) REVERT: A 787 GLN cc_start: 0.7837 (mm-40) cc_final: 0.7462 (mm-40) REVERT: A 804 LYS cc_start: 0.7730 (pttp) cc_final: 0.7211 (pttp) REVERT: A 807 LYS cc_start: 0.7848 (mttt) cc_final: 0.7589 (mttt) REVERT: A 808 TYR cc_start: 0.7857 (m-80) cc_final: 0.7632 (m-80) REVERT: A 811 GLU cc_start: 0.7556 (tt0) cc_final: 0.7281 (tp30) REVERT: A 1014 GLU cc_start: 0.7116 (mm-30) cc_final: 0.6788 (mm-30) REVERT: A 1029 PHE cc_start: 0.7410 (m-80) cc_final: 0.7143 (m-80) REVERT: A 1044 ARG cc_start: 0.7409 (mtp85) cc_final: 0.7137 (mmm-85) REVERT: A 1045 GLN cc_start: 0.8146 (tt0) cc_final: 0.7937 (tt0) REVERT: A 1052 SER cc_start: 0.8192 (m) cc_final: 0.7669 (p) REVERT: A 1056 ARG cc_start: 0.8069 (ttm-80) cc_final: 0.7808 (ttm-80) REVERT: A 1071 PHE cc_start: 0.7958 (m-80) cc_final: 0.7528 (m-80) REVERT: A 1076 ILE cc_start: 0.8627 (OUTLIER) cc_final: 0.8337 (tt) REVERT: A 1104 ARG cc_start: 0.7307 (mmt90) cc_final: 0.6985 (mmt90) REVERT: A 1210 LYS cc_start: 0.6320 (mttt) cc_final: 0.5390 (mttt) REVERT: A 1219 LEU cc_start: 0.7879 (tp) cc_final: 0.7435 (tp) REVERT: A 1222 ASN cc_start: 0.8414 (m-40) cc_final: 0.8175 (m-40) REVERT: A 1280 TRP cc_start: 0.7905 (m100) cc_final: 0.7554 (m100) REVERT: A 1313 LEU cc_start: 0.7902 (tp) cc_final: 0.7651 (mp) REVERT: A 1332 SER cc_start: 0.6727 (m) cc_final: 0.6323 (p) REVERT: A 1352 ARG cc_start: 0.7232 (mmt-90) cc_final: 0.6957 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7860 (m-10) cc_final: 0.7487 (m-10) REVERT: A 1362 LYS cc_start: 0.8067 (mttp) cc_final: 0.7784 (mtmt) REVERT: A 1365 TYR cc_start: 0.8349 (m-80) cc_final: 0.8074 (m-80) REVERT: A 1391 ARG cc_start: 0.7068 (ttt180) cc_final: 0.6827 (mmm-85) REVERT: A 1392 GLN cc_start: 0.7822 (mm-40) cc_final: 0.7432 (mm-40) REVERT: B 40 GLU cc_start: 0.7036 (mt-10) cc_final: 0.6608 (mp0) REVERT: B 42 TYR cc_start: 0.7369 (m-80) cc_final: 0.6527 (m-80) REVERT: B 64 MET cc_start: 0.7520 (ttp) cc_final: 0.7162 (ttm) REVERT: B 68 ARG cc_start: 0.7816 (ttm110) cc_final: 0.7469 (ttp80) REVERT: B 90 GLU cc_start: 0.7215 (tm-30) cc_final: 0.6800 (tm-30) REVERT: B 101 ILE cc_start: 0.8388 (mp) cc_final: 0.7967 (pt) REVERT: B 131 ILE cc_start: 0.8107 (mt) cc_final: 0.7867 (mm) REVERT: B 141 LYS cc_start: 0.7443 (tppt) cc_final: 0.6963 (tppt) REVERT: B 157 ILE cc_start: 0.8222 (mt) cc_final: 0.7952 (mm) REVERT: B 163 HIS cc_start: 0.7491 (t-90) cc_final: 0.7153 (t-90) REVERT: B 167 VAL cc_start: 0.8595 (OUTLIER) cc_final: 0.8301 (t) REVERT: B 171 TYR cc_start: 0.7498 (m-80) cc_final: 0.7267 (m-80) REVERT: B 178 ILE cc_start: 0.8228 (OUTLIER) cc_final: 0.7925 (pt) REVERT: B 194 GLU cc_start: 0.7042 (tt0) cc_final: 0.6405 (tm-30) REVERT: B 195 VAL cc_start: 0.8159 (t) cc_final: 0.7446 (m) REVERT: B 196 SER cc_start: 0.7861 (t) cc_final: 0.7344 (p) REVERT: B 234 GLN cc_start: 0.7339 (tp40) cc_final: 0.6625 (tp40) REVERT: B 235 GLU cc_start: 0.7133 (mm-30) cc_final: 0.6919 (mm-30) REVERT: B 241 ASN cc_start: 0.7530 (t0) cc_final: 0.7238 (t0) REVERT: B 260 CYS cc_start: 0.7297 (p) cc_final: 0.7057 (p) REVERT: B 265 ASP cc_start: 0.7704 (m-30) cc_final: 0.7366 (m-30) REVERT: B 275 ASP cc_start: 0.6810 (p0) cc_final: 0.6600 (p0) REVERT: B 282 MET cc_start: 0.7984 (tpp) cc_final: 0.7293 (tpp) REVERT: B 291 MET cc_start: 0.4934 (mtt) cc_final: 0.4581 (tmm) REVERT: B 298 LYS cc_start: 0.8214 (mtpt) cc_final: 0.7796 (mtpp) REVERT: B 301 ARG cc_start: 0.7271 (mtt180) cc_final: 0.6833 (mtm-85) REVERT: B 312 GLU cc_start: 0.7051 (mp0) cc_final: 0.6401 (mp0) REVERT: B 319 ASN cc_start: 0.7876 (m-40) cc_final: 0.7626 (t0) REVERT: B 326 SER cc_start: 0.8083 (t) cc_final: 0.7517 (p) REVERT: B 328 LEU cc_start: 0.7586 (mt) cc_final: 0.7285 (mt) REVERT: B 348 VAL cc_start: 0.7463 (m) cc_final: 0.7259 (p) REVERT: B 372 GLN cc_start: 0.6986 (tm-30) cc_final: 0.6740 (tm-30) REVERT: B 437 MET cc_start: 0.2710 (mmt) cc_final: 0.2412 (mmp) REVERT: B 534 MET cc_start: 0.3878 (mmp) cc_final: 0.3525 (mmp) REVERT: B 723 LYS cc_start: 0.7472 (mttp) cc_final: 0.7244 (mmtt) REVERT: B 727 GLN cc_start: 0.8196 (mm-40) cc_final: 0.7766 (mm110) REVERT: B 733 PHE cc_start: 0.8237 (m-80) cc_final: 0.7957 (m-80) REVERT: B 739 ARG cc_start: 0.7412 (ttp-110) cc_final: 0.7066 (ptm-80) REVERT: B 759 GLN cc_start: 0.7988 (OUTLIER) cc_final: 0.7565 (pm20) REVERT: B 766 SER cc_start: 0.8800 (t) cc_final: 0.8375 (p) REVERT: B 792 LEU cc_start: 0.8451 (mt) cc_final: 0.8096 (mt) REVERT: B 800 GLU cc_start: 0.7893 (tt0) cc_final: 0.7523 (tt0) REVERT: B 808 LEU cc_start: 0.8280 (mt) cc_final: 0.7864 (mt) REVERT: B 817 VAL cc_start: 0.8817 (t) cc_final: 0.8281 (m) REVERT: B 823 LYS cc_start: 0.8344 (mmtp) cc_final: 0.8076 (mtmm) REVERT: B 824 ASP cc_start: 0.8084 (t0) cc_final: 0.7597 (t0) REVERT: B 828 TYR cc_start: 0.7405 (m-80) cc_final: 0.6942 (m-80) REVERT: B 831 VAL cc_start: 0.8276 (t) cc_final: 0.7880 (p) REVERT: B 845 GLN cc_start: 0.7664 (mm110) cc_final: 0.6832 (mm-40) REVERT: B 864 LYS cc_start: 0.8222 (tttp) cc_final: 0.7833 (ttmm) REVERT: B 872 SER cc_start: 0.8800 (t) cc_final: 0.8213 (m) REVERT: B 879 LYS cc_start: 0.7163 (mmtm) cc_final: 0.6709 (mmtm) REVERT: B 891 TYR cc_start: 0.7836 (m-10) cc_final: 0.7349 (m-10) REVERT: B 897 LYS cc_start: 0.8426 (mtmt) cc_final: 0.7958 (mtmt) REVERT: B 899 LEU cc_start: 0.7664 (mt) cc_final: 0.7377 (mt) REVERT: B 936 LYS cc_start: 0.7658 (mmmm) cc_final: 0.7315 (mmtm) REVERT: B 969 GLU cc_start: 0.7174 (tt0) cc_final: 0.6861 (tt0) REVERT: B 989 ARG cc_start: 0.7321 (ptm160) cc_final: 0.6932 (mtm-85) REVERT: B 1006 VAL cc_start: 0.8275 (OUTLIER) cc_final: 0.8033 (p) REVERT: B 1048 TYR cc_start: 0.8416 (t80) cc_final: 0.8063 (t80) REVERT: B 1049 ASN cc_start: 0.7981 (m-40) cc_final: 0.7763 (m110) REVERT: B 1063 LYS cc_start: 0.8549 (mmtt) cc_final: 0.8323 (mmtt) REVERT: B 1095 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7527 (mt-10) REVERT: B 1134 GLU cc_start: 0.7639 (pp20) cc_final: 0.7305 (pp20) REVERT: C 8 GLN cc_start: 0.7396 (mt0) cc_final: 0.7006 (mt0) REVERT: C 19 THR cc_start: 0.8952 (m) cc_final: 0.8600 (p) REVERT: C 20 LEU cc_start: 0.8641 (mt) cc_final: 0.8182 (mt) REVERT: C 32 ARG cc_start: 0.7532 (ptp-110) cc_final: 0.7301 (ptp-110) REVERT: C 50 TYR cc_start: 0.6310 (m-80) cc_final: 0.5995 (m-80) REVERT: D 137 TRP cc_start: 0.7440 (p90) cc_final: 0.7197 (p90) REVERT: D 265 ILE cc_start: 0.4941 (OUTLIER) cc_final: 0.4622 (pt) REVERT: E 1 MET cc_start: 0.6295 (mpt) cc_final: 0.6037 (mpt) REVERT: E 11 LYS cc_start: 0.6767 (mmmt) cc_final: 0.6485 (mtmm) REVERT: E 23 LYS cc_start: 0.7697 (OUTLIER) cc_final: 0.7165 (pttp) REVERT: E 31 MET cc_start: 0.5282 (mpp) cc_final: 0.4954 (mpp) REVERT: E 55 ASP cc_start: 0.7496 (OUTLIER) cc_final: 0.7198 (p0) REVERT: E 70 MET cc_start: 0.7344 (tmm) cc_final: 0.6950 (tmm) REVERT: E 94 MET cc_start: 0.5603 (tpp) cc_final: 0.5207 (tpt) REVERT: E 98 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7703 (mt-10) REVERT: E 101 LEU cc_start: 0.8812 (tp) cc_final: 0.8468 (tp) REVERT: E 113 MET cc_start: 0.6465 (ttp) cc_final: 0.6245 (ttp) REVERT: E 168 ASN cc_start: 0.8726 (m-40) cc_final: 0.8139 (m110) REVERT: E 177 ARG cc_start: 0.7917 (mmt90) cc_final: 0.7334 (mmm160) REVERT: E 180 ARG cc_start: 0.8130 (tpt-90) cc_final: 0.7884 (tpt-90) REVERT: E 357 MET cc_start: 0.7017 (mtt) cc_final: 0.6580 (mtt) REVERT: E 369 LEU cc_start: 0.7787 (tp) cc_final: 0.7362 (tp) REVERT: E 376 LYS cc_start: 0.8189 (tttt) cc_final: 0.7753 (mttp) REVERT: E 390 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7532 (mm-30) REVERT: E 447 TRP cc_start: 0.7755 (t60) cc_final: 0.7496 (t-100) REVERT: E 450 GLU cc_start: 0.6972 (tp30) cc_final: 0.6233 (tp30) REVERT: E 484 ARG cc_start: 0.7706 (ttm110) cc_final: 0.7060 (ttm110) REVERT: E 485 ARG cc_start: 0.7979 (mmt90) cc_final: 0.7609 (mmm-85) REVERT: E 493 LEU cc_start: 0.8060 (mt) cc_final: 0.7512 (mt) REVERT: E 494 GLU cc_start: 0.6734 (mp0) cc_final: 0.6345 (mp0) REVERT: E 525 ARG cc_start: 0.7313 (ttt180) cc_final: 0.6956 (ttt-90) REVERT: E 535 LYS cc_start: 0.7964 (tptt) cc_final: 0.7698 (tppt) REVERT: E 542 SER cc_start: 0.8608 (m) cc_final: 0.8356 (p) REVERT: E 570 GLU cc_start: 0.7413 (tt0) cc_final: 0.7197 (tt0) REVERT: E 571 MET cc_start: 0.7141 (tpp) cc_final: 0.6282 (tpp) REVERT: E 589 GLU cc_start: 0.7369 (mm-30) cc_final: 0.6941 (mm-30) REVERT: E 594 LEU cc_start: 0.8177 (mt) cc_final: 0.7933 (mt) REVERT: E 622 PHE cc_start: 0.7817 (m-80) cc_final: 0.7201 (m-10) REVERT: E 676 GLU cc_start: 0.8190 (tt0) cc_final: 0.7945 (tt0) REVERT: E 679 LYS cc_start: 0.8603 (mtmt) cc_final: 0.8262 (mtpp) REVERT: E 724 LYS cc_start: 0.8452 (tttt) cc_final: 0.8217 (ttpt) REVERT: E 733 ASN cc_start: 0.7750 (t0) cc_final: 0.7416 (t0) REVERT: E 743 SER cc_start: 0.8420 (m) cc_final: 0.8037 (t) REVERT: E 755 ARG cc_start: 0.7774 (mtm-85) cc_final: 0.7170 (mtm-85) REVERT: E 760 LYS cc_start: 0.8325 (tttt) cc_final: 0.7543 (tttm) REVERT: E 767 ARG cc_start: 0.7858 (mtm-85) cc_final: 0.7421 (mtp180) REVERT: E 772 ARG cc_start: 0.7856 (mtp85) cc_final: 0.7509 (mmm-85) REVERT: E 773 GLN cc_start: 0.7340 (tm-30) cc_final: 0.6837 (tm-30) REVERT: E 777 LYS cc_start: 0.8335 (mmtt) cc_final: 0.8116 (mmmt) REVERT: E 787 GLN cc_start: 0.7862 (mm-40) cc_final: 0.7545 (mm-40) REVERT: E 808 TYR cc_start: 0.7896 (m-80) cc_final: 0.7349 (m-80) REVERT: E 811 GLU cc_start: 0.7677 (tt0) cc_final: 0.7275 (tp30) REVERT: E 813 ILE cc_start: 0.8604 (mt) cc_final: 0.8396 (tt) REVERT: E 872 LYS cc_start: 0.8446 (tptp) cc_final: 0.8024 (tptp) REVERT: E 1014 GLU cc_start: 0.7123 (mm-30) cc_final: 0.6846 (mm-30) REVERT: E 1052 SER cc_start: 0.8183 (m) cc_final: 0.7537 (p) REVERT: E 1056 ARG cc_start: 0.8093 (ttm-80) cc_final: 0.7541 (tpp80) REVERT: E 1063 TYR cc_start: 0.8182 (m-80) cc_final: 0.7954 (m-80) REVERT: E 1076 ILE cc_start: 0.8654 (OUTLIER) cc_final: 0.8264 (tt) REVERT: E 1166 MET cc_start: 0.7861 (mmm) cc_final: 0.7484 (tpp) REVERT: E 1210 LYS cc_start: 0.6889 (mttt) cc_final: 0.5878 (mttm) REVERT: E 1219 LEU cc_start: 0.8026 (tp) cc_final: 0.7736 (mm) REVERT: E 1271 LEU cc_start: 0.8162 (OUTLIER) cc_final: 0.7787 (mt) REVERT: E 1275 ILE cc_start: 0.6162 (OUTLIER) cc_final: 0.5899 (mp) REVERT: E 1336 THR cc_start: 0.8496 (m) cc_final: 0.8109 (p) REVERT: E 1355 PHE cc_start: 0.7895 (m-10) cc_final: 0.7664 (m-10) REVERT: E 1362 LYS cc_start: 0.8120 (mttp) cc_final: 0.7803 (mtmt) REVERT: E 1380 MET cc_start: 0.5971 (pmm) cc_final: 0.5649 (pmm) REVERT: E 1391 ARG cc_start: 0.6973 (ttt180) cc_final: 0.6547 (ttt180) REVERT: E 1392 GLN cc_start: 0.7530 (mt0) cc_final: 0.7304 (mm110) REVERT: F 1 MET cc_start: 0.6221 (ptp) cc_final: 0.5294 (ptp) REVERT: F 16 ASN cc_start: 0.6910 (m-40) cc_final: 0.6538 (m-40) REVERT: F 38 ARG cc_start: 0.8026 (mmm-85) cc_final: 0.7668 (mmm-85) REVERT: F 64 MET cc_start: 0.7480 (ttp) cc_final: 0.7194 (ttm) REVERT: F 68 ARG cc_start: 0.7855 (ttm110) cc_final: 0.7560 (ttp80) REVERT: F 70 LYS cc_start: 0.7907 (tttt) cc_final: 0.7636 (tttt) REVERT: F 90 GLU cc_start: 0.7373 (tt0) cc_final: 0.6288 (tt0) REVERT: F 92 LYS cc_start: 0.7953 (tptp) cc_final: 0.7644 (tptp) REVERT: F 101 ILE cc_start: 0.8114 (mt) cc_final: 0.7835 (pt) REVERT: F 194 GLU cc_start: 0.7071 (tt0) cc_final: 0.6420 (tm-30) REVERT: F 195 VAL cc_start: 0.8202 (t) cc_final: 0.7529 (m) REVERT: F 196 SER cc_start: 0.7702 (t) cc_final: 0.7183 (p) REVERT: F 219 VAL cc_start: 0.7979 (t) cc_final: 0.7678 (m) REVERT: F 234 GLN cc_start: 0.7225 (tp40) cc_final: 0.6431 (tp40) REVERT: F 237 ILE cc_start: 0.8328 (mt) cc_final: 0.7898 (mp) REVERT: F 243 ASP cc_start: 0.6694 (p0) cc_final: 0.5594 (p0) REVERT: F 244 LYS cc_start: 0.7805 (mmtt) cc_final: 0.7462 (mmtt) REVERT: F 257 THR cc_start: 0.8112 (p) cc_final: 0.7523 (t) REVERT: F 260 CYS cc_start: 0.7377 (p) cc_final: 0.7130 (p) REVERT: F 262 ASN cc_start: 0.7868 (p0) cc_final: 0.7543 (t0) REVERT: F 276 MET cc_start: 0.7601 (mtp) cc_final: 0.7197 (mtp) REVERT: F 279 ARG cc_start: 0.7649 (mtm-85) cc_final: 0.7372 (mtm-85) REVERT: F 283 LEU cc_start: 0.8296 (tp) cc_final: 0.7939 (tt) REVERT: F 301 ARG cc_start: 0.7473 (mtt180) cc_final: 0.6878 (mtm-85) REVERT: F 312 GLU cc_start: 0.6869 (mp0) cc_final: 0.6328 (mp0) REVERT: F 326 SER cc_start: 0.8212 (t) cc_final: 0.7536 (p) REVERT: F 328 LEU cc_start: 0.7773 (mt) cc_final: 0.7453 (mt) REVERT: F 362 MET cc_start: 0.7559 (mtm) cc_final: 0.7282 (mtm) REVERT: F 437 MET cc_start: 0.3478 (mtp) cc_final: 0.2932 (ppp) REVERT: F 449 MET cc_start: 0.1090 (tpp) cc_final: 0.0867 (tpp) REVERT: F 581 MET cc_start: 0.2688 (tpp) cc_final: 0.2170 (tpp) REVERT: F 727 GLN cc_start: 0.8345 (mm-40) cc_final: 0.8078 (mm110) REVERT: F 738 SER cc_start: 0.8291 (t) cc_final: 0.7819 (p) REVERT: F 761 LEU cc_start: 0.8538 (mt) cc_final: 0.8237 (mm) REVERT: F 792 LEU cc_start: 0.8363 (mt) cc_final: 0.7929 (mp) REVERT: F 795 ASP cc_start: 0.7826 (t0) cc_final: 0.7304 (t70) REVERT: F 800 GLU cc_start: 0.7828 (tt0) cc_final: 0.7468 (tt0) REVERT: F 808 LEU cc_start: 0.8073 (mt) cc_final: 0.7686 (mt) REVERT: F 817 VAL cc_start: 0.8905 (t) cc_final: 0.8396 (m) REVERT: F 828 TYR cc_start: 0.7360 (m-80) cc_final: 0.7003 (m-80) REVERT: F 831 VAL cc_start: 0.8441 (t) cc_final: 0.8133 (p) REVERT: F 835 MET cc_start: 0.7640 (mmt) cc_final: 0.7372 (mmt) REVERT: F 844 LYS cc_start: 0.8042 (mttt) cc_final: 0.7809 (mttt) REVERT: F 855 ASP cc_start: 0.7754 (m-30) cc_final: 0.7442 (t0) REVERT: F 857 LYS cc_start: 0.8576 (tttt) cc_final: 0.8265 (tttt) REVERT: F 872 SER cc_start: 0.8688 (t) cc_final: 0.8128 (m) REVERT: F 879 LYS cc_start: 0.7024 (mmtm) cc_final: 0.6570 (mmtm) REVERT: F 891 TYR cc_start: 0.7843 (m-10) cc_final: 0.7078 (m-10) REVERT: F 897 LYS cc_start: 0.8439 (mtmt) cc_final: 0.8103 (mtmt) REVERT: F 902 GLU cc_start: 0.7374 (tp30) cc_final: 0.6736 (tm-30) REVERT: F 910 MET cc_start: 0.7080 (tpp) cc_final: 0.6866 (tpp) REVERT: F 917 LYS cc_start: 0.7627 (tppp) cc_final: 0.7373 (tptm) REVERT: F 925 ASP cc_start: 0.7470 (t0) cc_final: 0.6863 (p0) REVERT: F 936 LYS cc_start: 0.7103 (mmmt) cc_final: 0.6850 (mmtm) REVERT: F 959 ILE cc_start: 0.7980 (mt) cc_final: 0.7579 (mp) REVERT: F 989 ARG cc_start: 0.7489 (ptm160) cc_final: 0.7069 (mtm-85) REVERT: F 995 VAL cc_start: 0.8106 (OUTLIER) cc_final: 0.7841 (p) REVERT: F 1006 VAL cc_start: 0.8174 (OUTLIER) cc_final: 0.7869 (p) REVERT: F 1033 VAL cc_start: 0.7978 (m) cc_final: 0.7657 (p) REVERT: F 1048 TYR cc_start: 0.8410 (t80) cc_final: 0.8124 (t80) REVERT: F 1057 ARG cc_start: 0.7847 (tpp80) cc_final: 0.7640 (mmt90) REVERT: F 1063 LYS cc_start: 0.8361 (mmtt) cc_final: 0.8027 (mmtt) REVERT: F 1067 LYS cc_start: 0.8667 (mttt) cc_final: 0.8182 (mtpp) REVERT: F 1095 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7333 (mm-30) REVERT: G 19 THR cc_start: 0.8904 (m) cc_final: 0.8626 (p) REVERT: G 20 LEU cc_start: 0.8642 (mt) cc_final: 0.8415 (mt) REVERT: G 38 TRP cc_start: 0.7613 (m100) cc_final: 0.7397 (t60) REVERT: G 64 LEU cc_start: 0.8025 (mt) cc_final: 0.7669 (mt) REVERT: G 66 GLN cc_start: 0.7351 (mt0) cc_final: 0.6508 (mt0) REVERT: H 265 ILE cc_start: 0.4972 (OUTLIER) cc_final: 0.4692 (pt) outliers start: 98 outliers final: 74 residues processed: 1167 average time/residue: 0.5544 time to fit residues: 1031.1548 Evaluate side-chains 1185 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 1096 time to evaluate : 4.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 185 GLN Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 797 ASP Chi-restraints excluded: chain A residue 876 LEU Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1212 LEU Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1256 ASP Chi-restraints excluded: chain A residue 1259 ASN Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 125 ASP Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 178 ILE Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 198 ARG Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 759 GLN Chi-restraints excluded: chain B residue 857 LYS Chi-restraints excluded: chain B residue 927 MET Chi-restraints excluded: chain B residue 995 VAL Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1016 ASN Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain C residue 66 GLN Chi-restraints excluded: chain D residue 149 VAL Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 242 LEU Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 34 ILE Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 185 GLN Chi-restraints excluded: chain E residue 354 GLU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 436 ASN Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 520 THR Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 689 VAL Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1212 LEU Chi-restraints excluded: chain E residue 1246 VAL Chi-restraints excluded: chain E residue 1271 LEU Chi-restraints excluded: chain E residue 1275 ILE Chi-restraints excluded: chain F residue 11 LYS Chi-restraints excluded: chain F residue 198 ARG Chi-restraints excluded: chain F residue 313 CYS Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 354 THR Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 534 MET Chi-restraints excluded: chain F residue 659 ILE Chi-restraints excluded: chain F residue 728 GLU Chi-restraints excluded: chain F residue 927 MET Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 443 optimal weight: 4.9990 chunk 467 optimal weight: 2.9990 chunk 426 optimal weight: 30.0000 chunk 454 optimal weight: 2.9990 chunk 273 optimal weight: 3.9990 chunk 197 optimal weight: 5.9990 chunk 356 optimal weight: 0.0970 chunk 139 optimal weight: 3.9990 chunk 410 optimal weight: 7.9990 chunk 429 optimal weight: 1.9990 chunk 452 optimal weight: 2.9990 overall best weight: 2.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 497 ASN A 602 GLN A1140 HIS ** A1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 677 ASN B 796 GLN B 852 GLN ** B1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 66 GLN ** D 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 61 HIS ** E 602 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 HIS F 234 GLN ** F1034 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1070 HIS ** H 270 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6896 moved from start: 0.4022 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 41104 Z= 0.340 Angle : 0.714 11.809 55684 Z= 0.370 Chirality : 0.049 0.327 6294 Planarity : 0.005 0.052 7182 Dihedral : 5.535 27.167 5460 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 15.90 Ramachandran Plot: Outliers : 0.02 % Allowed : 9.28 % Favored : 90.70 % Rotamer: Outliers : 2.53 % Allowed : 16.75 % Favored : 80.72 % 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: -2.45 (0.11), residues: 5044 helix: -0.71 (0.14), residues: 1354 sheet: -1.35 (0.16), residues: 1092 loop : -2.28 (0.12), residues: 2598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.003 TRP H 137 HIS 0.007 0.001 HIS E1016 PHE 0.031 0.002 PHE B 226 TYR 0.043 0.002 TYR B 726 ARG 0.013 0.001 ARG F 103 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1243 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 1130 time to evaluate : 4.522 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 11 LYS cc_start: 0.6789 (mmmt) cc_final: 0.6463 (mtmm) REVERT: A 70 MET cc_start: 0.7198 (tmm) cc_final: 0.6770 (tmm) REVERT: A 113 MET cc_start: 0.6220 (ttp) cc_final: 0.5938 (ttp) REVERT: A 155 MET cc_start: 0.6241 (mmp) cc_final: 0.5886 (mmp) REVERT: A 176 LEU cc_start: 0.8684 (mt) cc_final: 0.8406 (mt) REVERT: A 331 LEU cc_start: 0.8018 (mt) cc_final: 0.7703 (mt) REVERT: A 354 GLU cc_start: 0.8351 (mt-10) cc_final: 0.8065 (mt-10) REVERT: A 369 LEU cc_start: 0.8101 (tp) cc_final: 0.7624 (tp) REVERT: A 376 LYS cc_start: 0.8307 (tttt) cc_final: 0.7846 (mttm) REVERT: A 427 MET cc_start: 0.7905 (mmm) cc_final: 0.7474 (mmm) REVERT: A 462 MET cc_start: 0.7501 (mmm) cc_final: 0.6610 (mmm) REVERT: A 466 ILE cc_start: 0.8841 (OUTLIER) cc_final: 0.8610 (mp) REVERT: A 484 ARG cc_start: 0.7762 (ttm110) cc_final: 0.7067 (ttm110) REVERT: A 485 ARG cc_start: 0.8123 (mmt90) cc_final: 0.7633 (mmm-85) REVERT: A 493 LEU cc_start: 0.8150 (mt) cc_final: 0.7736 (mt) REVERT: A 542 SER cc_start: 0.8453 (m) cc_final: 0.8192 (p) REVERT: A 571 MET cc_start: 0.7298 (tpp) cc_final: 0.6387 (tpp) REVERT: A 574 PHE cc_start: 0.7608 (t80) cc_final: 0.7166 (t80) REVERT: A 589 GLU cc_start: 0.7230 (mm-30) cc_final: 0.6762 (mm-30) REVERT: A 594 LEU cc_start: 0.8497 (mt) cc_final: 0.8107 (mt) REVERT: A 598 GLN cc_start: 0.7288 (pp30) cc_final: 0.7075 (pp30) REVERT: A 599 LEU cc_start: 0.7698 (tp) cc_final: 0.7379 (tp) REVERT: A 618 ASP cc_start: 0.7646 (m-30) cc_final: 0.7253 (t70) REVERT: A 683 GLN cc_start: 0.8158 (mm-40) cc_final: 0.7752 (mm-40) REVERT: A 724 LYS cc_start: 0.8437 (tttt) cc_final: 0.8099 (ttpt) REVERT: A 733 ASN cc_start: 0.7725 (t0) cc_final: 0.7524 (t0) REVERT: A 743 SER cc_start: 0.8256 (m) cc_final: 0.8002 (t) REVERT: A 755 ARG cc_start: 0.7934 (mtm-85) cc_final: 0.7190 (mtm-85) REVERT: A 760 LYS cc_start: 0.8399 (tttt) cc_final: 0.7694 (tttm) REVERT: A 773 GLN cc_start: 0.7968 (tm-30) cc_final: 0.7398 (tp40) REVERT: A 775 ILE cc_start: 0.8679 (tt) cc_final: 0.8388 (mt) REVERT: A 777 LYS cc_start: 0.8417 (mmtt) cc_final: 0.8055 (mmmt) REVERT: A 787 GLN cc_start: 0.7881 (mm-40) cc_final: 0.7594 (mm-40) REVERT: A 804 LYS cc_start: 0.7828 (pttp) cc_final: 0.7322 (pttp) REVERT: A 807 LYS cc_start: 0.7909 (mttt) cc_final: 0.7643 (mttt) REVERT: A 808 TYR cc_start: 0.7904 (m-80) cc_final: 0.7665 (m-80) REVERT: A 811 GLU cc_start: 0.7660 (tt0) cc_final: 0.7389 (tp30) REVERT: A 1014 GLU cc_start: 0.7164 (mm-30) cc_final: 0.6829 (mm-30) REVERT: A 1029 PHE cc_start: 0.7548 (m-80) cc_final: 0.7200 (m-80) REVERT: A 1044 ARG cc_start: 0.7447 (mtp85) cc_final: 0.7199 (mmm-85) REVERT: A 1048 ILE cc_start: 0.8231 (mm) cc_final: 0.7971 (tp) REVERT: A 1052 SER cc_start: 0.8219 (m) cc_final: 0.7669 (p) REVERT: A 1056 ARG cc_start: 0.8177 (ttm-80) cc_final: 0.7864 (tpp80) REVERT: A 1071 PHE cc_start: 0.8075 (m-80) cc_final: 0.7666 (m-80) REVERT: A 1076 ILE cc_start: 0.8645 (OUTLIER) cc_final: 0.8357 (tt) REVERT: A 1104 ARG cc_start: 0.7400 (mmt90) cc_final: 0.7059 (mmt90) REVERT: A 1145 ARG cc_start: 0.7916 (mtm-85) cc_final: 0.7447 (ptp-170) REVERT: A 1210 LYS cc_start: 0.6402 (mttt) cc_final: 0.5629 (mttp) REVERT: A 1219 LEU cc_start: 0.7984 (tp) cc_final: 0.7578 (tp) REVERT: A 1280 TRP cc_start: 0.7967 (m100) cc_final: 0.7630 (m100) REVERT: A 1313 LEU cc_start: 0.7939 (tp) cc_final: 0.7632 (mp) REVERT: A 1352 ARG cc_start: 0.7365 (mmt-90) cc_final: 0.7081 (mmt-90) REVERT: A 1362 LYS cc_start: 0.8013 (mttp) cc_final: 0.7718 (mtmt) REVERT: A 1365 TYR cc_start: 0.8364 (m-80) cc_final: 0.8079 (m-80) REVERT: A 1380 MET cc_start: 0.6940 (ptt) cc_final: 0.6491 (ptt) REVERT: A 1392 GLN cc_start: 0.7826 (mm-40) cc_final: 0.7435 (mm-40) REVERT: B 64 MET cc_start: 0.7564 (ttp) cc_final: 0.7161 (ttm) REVERT: B 90 GLU cc_start: 0.7192 (tm-30) cc_final: 0.6751 (tm-30) REVERT: B 101 ILE cc_start: 0.8415 (mp) cc_final: 0.7954 (pt) REVERT: B 131 ILE cc_start: 0.8115 (mt) cc_final: 0.7896 (mm) REVERT: B 158 ARG cc_start: 0.8079 (tpt90) cc_final: 0.7811 (tpt170) REVERT: B 163 HIS cc_start: 0.7601 (t-90) cc_final: 0.7120 (t-90) REVERT: B 194 GLU cc_start: 0.7155 (tt0) cc_final: 0.6391 (tm-30) REVERT: B 195 VAL cc_start: 0.8166 (t) cc_final: 0.7556 (m) REVERT: B 196 SER cc_start: 0.7896 (t) cc_final: 0.7425 (p) REVERT: B 201 GLU cc_start: 0.7394 (tp30) cc_final: 0.6945 (tp30) REVERT: B 234 GLN cc_start: 0.7402 (tp40) cc_final: 0.6673 (tp40) REVERT: B 235 GLU cc_start: 0.7166 (mm-30) cc_final: 0.6911 (mm-30) REVERT: B 238 THR cc_start: 0.7925 (p) cc_final: 0.7656 (t) REVERT: B 243 ASP cc_start: 0.6868 (p0) cc_final: 0.5018 (p0) REVERT: B 244 LYS cc_start: 0.7813 (mmtt) cc_final: 0.7242 (mmtt) REVERT: B 262 ASN cc_start: 0.7864 (p0) cc_final: 0.7642 (t0) REVERT: B 265 ASP cc_start: 0.7807 (m-30) cc_final: 0.7437 (m-30) REVERT: B 275 ASP cc_start: 0.6630 (p0) cc_final: 0.6085 (p0) REVERT: B 279 ARG cc_start: 0.7437 (mtm-85) cc_final: 0.6887 (mtm-85) REVERT: B 291 MET cc_start: 0.5063 (mtt) cc_final: 0.4664 (tmm) REVERT: B 301 ARG cc_start: 0.7426 (mtt180) cc_final: 0.6879 (mtm-85) REVERT: B 312 GLU cc_start: 0.7094 (mp0) cc_final: 0.6431 (mp0) REVERT: B 319 ASN cc_start: 0.7901 (m-40) cc_final: 0.7680 (t0) REVERT: B 326 SER cc_start: 0.8172 (t) cc_final: 0.7603 (p) REVERT: B 328 LEU cc_start: 0.7641 (mt) cc_final: 0.7371 (mt) REVERT: B 372 GLN cc_start: 0.7059 (tm-30) cc_final: 0.6825 (tm-30) REVERT: B 437 MET cc_start: 0.2761 (mmt) cc_final: 0.2463 (mmp) REVERT: B 534 MET cc_start: 0.4230 (mmp) cc_final: 0.3862 (mmp) REVERT: B 723 LYS cc_start: 0.7513 (mttp) cc_final: 0.7126 (mttp) REVERT: B 727 GLN cc_start: 0.8390 (mm-40) cc_final: 0.7623 (mm110) REVERT: B 750 THR cc_start: 0.8266 (t) cc_final: 0.8057 (p) REVERT: B 759 GLN cc_start: 0.7944 (OUTLIER) cc_final: 0.7484 (pm20) REVERT: B 766 SER cc_start: 0.8833 (t) cc_final: 0.8394 (p) REVERT: B 792 LEU cc_start: 0.8514 (mt) cc_final: 0.8127 (mt) REVERT: B 795 ASP cc_start: 0.7620 (t70) cc_final: 0.7400 (t0) REVERT: B 800 GLU cc_start: 0.7929 (tt0) cc_final: 0.7576 (tt0) REVERT: B 808 LEU cc_start: 0.8294 (mt) cc_final: 0.7966 (mt) REVERT: B 817 VAL cc_start: 0.8682 (t) cc_final: 0.8193 (m) REVERT: B 820 LYS cc_start: 0.7944 (mttt) cc_final: 0.7721 (mtpp) REVERT: B 824 ASP cc_start: 0.8179 (t0) cc_final: 0.7701 (t0) REVERT: B 828 TYR cc_start: 0.7649 (m-80) cc_final: 0.7085 (m-80) REVERT: B 831 VAL cc_start: 0.8456 (t) cc_final: 0.8060 (p) REVERT: B 845 GLN cc_start: 0.7509 (mm110) cc_final: 0.6971 (mm-40) REVERT: B 864 LYS cc_start: 0.8338 (tttp) cc_final: 0.7470 (tttp) REVERT: B 872 SER cc_start: 0.8838 (t) cc_final: 0.8317 (m) REVERT: B 879 LYS cc_start: 0.7236 (mmtm) cc_final: 0.6711 (mmtm) REVERT: B 891 TYR cc_start: 0.7913 (m-10) cc_final: 0.7116 (m-80) REVERT: B 897 LYS cc_start: 0.8496 (mtmt) cc_final: 0.8026 (mtmt) REVERT: B 917 LYS cc_start: 0.7742 (tppt) cc_final: 0.7144 (tttp) REVERT: B 936 LYS cc_start: 0.7729 (mmmm) cc_final: 0.7456 (mmtm) REVERT: B 1047 TRP cc_start: 0.8575 (OUTLIER) cc_final: 0.8302 (m-10) REVERT: B 1048 TYR cc_start: 0.8499 (t80) cc_final: 0.8168 (t80) REVERT: B 1049 ASN cc_start: 0.8051 (m-40) cc_final: 0.7799 (m110) REVERT: B 1095 GLU cc_start: 0.8115 (mt-10) cc_final: 0.7470 (mm-30) REVERT: B 1105 MET cc_start: 0.8630 (mtt) cc_final: 0.8395 (mtp) REVERT: C 8 GLN cc_start: 0.7548 (mt0) cc_final: 0.7208 (mt0) REVERT: C 19 THR cc_start: 0.8986 (m) cc_final: 0.8679 (p) REVERT: C 20 LEU cc_start: 0.8708 (mt) cc_final: 0.8264 (mt) REVERT: C 32 ARG cc_start: 0.7586 (ptp-110) cc_final: 0.7211 (ptp-110) REVERT: C 50 TYR cc_start: 0.6355 (m-80) cc_final: 0.6027 (m-80) REVERT: C 66 GLN cc_start: 0.8215 (OUTLIER) cc_final: 0.7902 (tt0) REVERT: D 137 TRP cc_start: 0.7704 (p90) cc_final: 0.7232 (p90) REVERT: D 265 ILE cc_start: 0.4997 (OUTLIER) cc_final: 0.4623 (pt) REVERT: E 1 MET cc_start: 0.6308 (mpt) cc_final: 0.6058 (mpt) REVERT: E 11 LYS cc_start: 0.6963 (mmmt) cc_final: 0.6657 (mtmm) REVERT: E 23 LYS cc_start: 0.7506 (OUTLIER) cc_final: 0.7034 (pttp) REVERT: E 31 MET cc_start: 0.5498 (mpp) cc_final: 0.5136 (mpp) REVERT: E 55 ASP cc_start: 0.7518 (OUTLIER) cc_final: 0.7286 (p0) REVERT: E 94 MET cc_start: 0.5640 (tpp) cc_final: 0.5281 (tpt) REVERT: E 98 GLU cc_start: 0.8055 (mt-10) cc_final: 0.7708 (mt-10) REVERT: E 113 MET cc_start: 0.6374 (ttp) cc_final: 0.6143 (ttp) REVERT: E 168 ASN cc_start: 0.8753 (m-40) cc_final: 0.8314 (m-40) REVERT: E 180 ARG cc_start: 0.8102 (tpt-90) cc_final: 0.7898 (tpt-90) REVERT: E 357 MET cc_start: 0.6981 (mtt) cc_final: 0.6582 (mtt) REVERT: E 369 LEU cc_start: 0.8064 (tp) cc_final: 0.7645 (tp) REVERT: E 376 LYS cc_start: 0.8382 (tttt) cc_final: 0.7941 (mttp) REVERT: E 390 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7569 (mm-30) REVERT: E 447 TRP cc_start: 0.7845 (t60) cc_final: 0.7579 (t-100) REVERT: E 449 MET cc_start: 0.7751 (mmm) cc_final: 0.7477 (tpp) REVERT: E 450 GLU cc_start: 0.7122 (tp30) cc_final: 0.6257 (tp30) REVERT: E 484 ARG cc_start: 0.7810 (ttm110) cc_final: 0.7266 (ttm110) REVERT: E 485 ARG cc_start: 0.8134 (mmt90) cc_final: 0.7741 (mmm-85) REVERT: E 493 LEU cc_start: 0.8151 (mt) cc_final: 0.7640 (mt) REVERT: E 494 GLU cc_start: 0.6847 (mp0) cc_final: 0.6550 (mp0) REVERT: E 525 ARG cc_start: 0.7297 (ttt180) cc_final: 0.6933 (ttt-90) REVERT: E 535 LYS cc_start: 0.8042 (tptt) cc_final: 0.7760 (tppt) REVERT: E 542 SER cc_start: 0.8653 (m) cc_final: 0.8341 (p) REVERT: E 571 MET cc_start: 0.7169 (tpp) cc_final: 0.6278 (tpp) REVERT: E 589 GLU cc_start: 0.7302 (mm-30) cc_final: 0.6822 (mm-30) REVERT: E 594 LEU cc_start: 0.8331 (mt) cc_final: 0.7987 (mt) REVERT: E 629 ILE cc_start: 0.8907 (mt) cc_final: 0.8579 (mm) REVERT: E 679 LYS cc_start: 0.8626 (mtmt) cc_final: 0.8257 (mtpp) REVERT: E 724 LYS cc_start: 0.8448 (tttt) cc_final: 0.8225 (ttpt) REVERT: E 733 ASN cc_start: 0.7806 (t0) cc_final: 0.7468 (t0) REVERT: E 755 ARG cc_start: 0.7743 (mtm-85) cc_final: 0.7169 (mtm-85) REVERT: E 760 LYS cc_start: 0.8441 (tttt) cc_final: 0.7663 (tttm) REVERT: E 767 ARG cc_start: 0.7869 (mtm-85) cc_final: 0.7490 (mtp180) REVERT: E 773 GLN cc_start: 0.7689 (tm-30) cc_final: 0.7254 (tp40) REVERT: E 777 LYS cc_start: 0.8472 (mmtt) cc_final: 0.8123 (mmmt) REVERT: E 787 GLN cc_start: 0.7911 (mm-40) cc_final: 0.7566 (mm-40) REVERT: E 808 TYR cc_start: 0.8063 (m-80) cc_final: 0.7322 (m-80) REVERT: E 811 GLU cc_start: 0.7736 (tt0) cc_final: 0.7371 (tp30) REVERT: E 1014 GLU cc_start: 0.7174 (mm-30) cc_final: 0.6853 (mm-30) REVERT: E 1052 SER cc_start: 0.8177 (m) cc_final: 0.7626 (p) REVERT: E 1056 ARG cc_start: 0.8191 (ttm-80) cc_final: 0.7917 (ttm-80) REVERT: E 1063 TYR cc_start: 0.8233 (m-80) cc_final: 0.7920 (m-80) REVERT: E 1076 ILE cc_start: 0.8690 (OUTLIER) cc_final: 0.8289 (tt) REVERT: E 1131 TYR cc_start: 0.7266 (m-80) cc_final: 0.6722 (m-80) REVERT: E 1158 GLN cc_start: 0.7331 (mp10) cc_final: 0.7097 (mp10) REVERT: E 1166 MET cc_start: 0.7907 (mmm) cc_final: 0.7471 (tpp) REVERT: E 1210 LYS cc_start: 0.7069 (mttt) cc_final: 0.6551 (mttp) REVERT: E 1219 LEU cc_start: 0.8052 (tp) cc_final: 0.7596 (tp) REVERT: E 1271 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.7877 (mt) REVERT: E 1275 ILE cc_start: 0.6379 (OUTLIER) cc_final: 0.6104 (mt) REVERT: E 1336 THR cc_start: 0.8493 (m) cc_final: 0.8132 (p) REVERT: E 1355 PHE cc_start: 0.7915 (m-10) cc_final: 0.7664 (m-10) REVERT: E 1362 LYS cc_start: 0.8161 (mttp) cc_final: 0.7889 (mtmt) REVERT: E 1380 MET cc_start: 0.5976 (pmm) cc_final: 0.5582 (pmm) REVERT: E 1391 ARG cc_start: 0.7052 (ttt180) cc_final: 0.6632 (ttt180) REVERT: E 1392 GLN cc_start: 0.7535 (mt0) cc_final: 0.7310 (mm110) REVERT: F 1 MET cc_start: 0.6489 (ptp) cc_final: 0.5668 (ptp) REVERT: F 16 ASN cc_start: 0.7263 (m-40) cc_final: 0.7019 (m110) REVERT: F 64 MET cc_start: 0.7565 (ttp) cc_final: 0.7292 (ttm) REVERT: F 68 ARG cc_start: 0.7938 (ttm110) cc_final: 0.7632 (ttp80) REVERT: F 70 LYS cc_start: 0.8037 (tttt) cc_final: 0.7736 (tttt) REVERT: F 90 GLU cc_start: 0.7122 (tt0) cc_final: 0.6786 (tt0) REVERT: F 101 ILE cc_start: 0.8198 (mt) cc_final: 0.7963 (pt) REVERT: F 194 GLU cc_start: 0.7139 (tt0) cc_final: 0.6458 (tm-30) REVERT: F 195 VAL cc_start: 0.8215 (t) cc_final: 0.7515 (m) REVERT: F 196 SER cc_start: 0.7797 (t) cc_final: 0.7308 (p) REVERT: F 219 VAL cc_start: 0.8016 (t) cc_final: 0.7740 (m) REVERT: F 234 GLN cc_start: 0.7281 (tp-100) cc_final: 0.6610 (tp-100) REVERT: F 237 ILE cc_start: 0.8343 (mt) cc_final: 0.7920 (mp) REVERT: F 238 THR cc_start: 0.7871 (p) cc_final: 0.7594 (t) REVERT: F 257 THR cc_start: 0.8129 (p) cc_final: 0.7621 (t) REVERT: F 260 CYS cc_start: 0.7381 (p) cc_final: 0.7147 (p) REVERT: F 262 ASN cc_start: 0.7735 (p0) cc_final: 0.7473 (t0) REVERT: F 263 ARG cc_start: 0.7898 (ttp-110) cc_final: 0.7248 (ttp-110) REVERT: F 275 ASP cc_start: 0.6615 (p0) cc_final: 0.6036 (p0) REVERT: F 276 MET cc_start: 0.7628 (mtp) cc_final: 0.7064 (mtp) REVERT: F 279 ARG cc_start: 0.7549 (mtm-85) cc_final: 0.6966 (mtm-85) REVERT: F 283 LEU cc_start: 0.8230 (tp) cc_final: 0.7858 (tt) REVERT: F 301 ARG cc_start: 0.7482 (mtt180) cc_final: 0.6924 (mtm-85) REVERT: F 303 GLU cc_start: 0.7344 (mp0) cc_final: 0.6999 (mp0) REVERT: F 312 GLU cc_start: 0.6875 (mp0) cc_final: 0.6338 (mp0) REVERT: F 326 SER cc_start: 0.8256 (t) cc_final: 0.7665 (p) REVERT: F 328 LEU cc_start: 0.7803 (mt) cc_final: 0.7488 (mt) REVERT: F 437 MET cc_start: 0.3508 (mtp) cc_final: 0.2950 (ppp) REVERT: F 449 MET cc_start: 0.1149 (tpp) cc_final: 0.0852 (tpp) REVERT: F 581 MET cc_start: 0.2834 (tpp) cc_final: 0.2297 (tpp) REVERT: F 735 VAL cc_start: 0.8364 (m) cc_final: 0.8035 (p) REVERT: F 738 SER cc_start: 0.8320 (t) cc_final: 0.7979 (p) REVERT: F 739 ARG cc_start: 0.7611 (ttp-110) cc_final: 0.7233 (mtp-110) REVERT: F 761 LEU cc_start: 0.8555 (mt) cc_final: 0.8317 (mm) REVERT: F 792 LEU cc_start: 0.8454 (mt) cc_final: 0.8017 (mp) REVERT: F 795 ASP cc_start: 0.7834 (t0) cc_final: 0.7208 (t70) REVERT: F 800 GLU cc_start: 0.7902 (tt0) cc_final: 0.7525 (tt0) REVERT: F 808 LEU cc_start: 0.8096 (mt) cc_final: 0.7713 (mt) REVERT: F 811 GLU cc_start: 0.7246 (tt0) cc_final: 0.7022 (tt0) REVERT: F 817 VAL cc_start: 0.8935 (t) cc_final: 0.8400 (m) REVERT: F 831 VAL cc_start: 0.8595 (t) cc_final: 0.8289 (p) REVERT: F 835 MET cc_start: 0.7824 (mmt) cc_final: 0.7507 (mmt) REVERT: F 844 LYS cc_start: 0.8065 (mttt) cc_final: 0.7805 (mttt) REVERT: F 855 ASP cc_start: 0.7794 (m-30) cc_final: 0.7459 (t0) REVERT: F 857 LYS cc_start: 0.8592 (tttt) cc_final: 0.8310 (tttt) REVERT: F 872 SER cc_start: 0.8845 (t) cc_final: 0.8301 (m) REVERT: F 879 LYS cc_start: 0.7176 (mmtm) cc_final: 0.6447 (mmtm) REVERT: F 897 LYS cc_start: 0.8492 (mtmt) cc_final: 0.8187 (mtmt) REVERT: F 902 GLU cc_start: 0.7470 (tp30) cc_final: 0.6841 (tm-30) REVERT: F 917 LYS cc_start: 0.7757 (tppp) cc_final: 0.7554 (tppp) REVERT: F 925 ASP cc_start: 0.7476 (t0) cc_final: 0.6910 (p0) REVERT: F 959 ILE cc_start: 0.7922 (mt) cc_final: 0.7643 (mp) REVERT: F 989 ARG cc_start: 0.7507 (ptm160) cc_final: 0.7120 (mtm-85) REVERT: F 995 VAL cc_start: 0.8182 (OUTLIER) cc_final: 0.7959 (p) REVERT: F 1033 VAL cc_start: 0.8132 (m) cc_final: 0.7812 (p) REVERT: F 1048 TYR cc_start: 0.8516 (t80) cc_final: 0.8239 (t80) REVERT: F 1057 ARG cc_start: 0.7933 (tpp80) cc_final: 0.7703 (mmt90) REVERT: F 1063 LYS cc_start: 0.8387 (mmtt) cc_final: 0.8064 (mmtt) REVERT: F 1067 LYS cc_start: 0.8706 (mttt) cc_final: 0.8224 (mtpp) REVERT: F 1095 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7541 (mm-30) REVERT: F 1106 GLN cc_start: 0.8376 (pt0) cc_final: 0.7763 (pp30) REVERT: G 19 THR cc_start: 0.9000 (m) cc_final: 0.8653 (p) REVERT: G 20 LEU cc_start: 0.8730 (mt) cc_final: 0.8494 (mt) REVERT: G 21 GLU cc_start: 0.8129 (mt-10) cc_final: 0.7773 (mp0) REVERT: G 36 ARG cc_start: 0.7893 (mtm180) cc_final: 0.7499 (mtm180) REVERT: G 64 LEU cc_start: 0.8116 (mt) cc_final: 0.7749 (mt) REVERT: G 66 GLN cc_start: 0.7379 (mt0) cc_final: 0.6345 (mt0) REVERT: H 244 GLN cc_start: 0.7460 (mm-40) cc_final: 0.7195 (mm-40) outliers start: 113 outliers final: 79 residues processed: 1177 average time/residue: 0.5518 time to fit residues: 1031.6892 Evaluate side-chains 1189 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 1098 time to evaluate : 3.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 432 MET Chi-restraints excluded: chain A residue 436 ASN Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 465 SER Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 797 ASP Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1144 SER Chi-restraints excluded: chain A residue 1190 ASP Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain A residue 1256 ASP Chi-restraints excluded: chain A residue 1259 ASN Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 57 MET Chi-restraints excluded: chain B residue 112 ILE Chi-restraints excluded: chain B residue 125 ASP Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 336 LEU Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 759 GLN Chi-restraints excluded: chain B residue 857 LYS Chi-restraints excluded: chain B residue 873 MET Chi-restraints excluded: chain B residue 927 MET Chi-restraints excluded: chain B residue 1006 VAL Chi-restraints excluded: chain B residue 1047 TRP Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain C residue 61 ILE Chi-restraints excluded: chain C residue 66 GLN Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 354 GLU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 415 MET Chi-restraints excluded: chain E residue 432 MET Chi-restraints excluded: chain E residue 436 ASN Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 520 THR Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 689 VAL Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1121 ASN Chi-restraints excluded: chain E residue 1141 LEU Chi-restraints excluded: chain E residue 1246 VAL Chi-restraints excluded: chain E residue 1271 LEU Chi-restraints excluded: chain E residue 1275 ILE Chi-restraints excluded: chain E residue 1308 MET Chi-restraints excluded: chain E residue 1360 ASP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain F residue 198 ARG Chi-restraints excluded: chain F residue 313 CYS Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 534 MET Chi-restraints excluded: chain F residue 659 ILE Chi-restraints excluded: chain F residue 873 MET Chi-restraints excluded: chain F residue 927 MET Chi-restraints excluded: chain F residue 991 HIS Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1006 VAL Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Chi-restraints excluded: chain H residue 283 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 298 optimal weight: 0.0470 chunk 480 optimal weight: 0.7980 chunk 293 optimal weight: 0.9990 chunk 227 optimal weight: 0.0870 chunk 334 optimal weight: 0.5980 chunk 504 optimal weight: 0.9980 chunk 463 optimal weight: 0.6980 chunk 401 optimal weight: 0.8980 chunk 41 optimal weight: 3.9990 chunk 310 optimal weight: 0.6980 chunk 246 optimal weight: 0.5980 overall best weight: 0.4056 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 459 HIS A 602 GLN A1289 HIS ** A1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 16 ASN B 677 ASN B 711 HIS B 796 GLN C 66 GLN E 788 GLN ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1289 HIS ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 711 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6821 moved from start: 0.4149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 41104 Z= 0.173 Angle : 0.664 12.719 55684 Z= 0.333 Chirality : 0.045 0.277 6294 Planarity : 0.004 0.050 7182 Dihedral : 5.163 26.671 5460 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 13.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.63 % Favored : 92.37 % Rotamer: Outliers : 1.65 % Allowed : 18.20 % Favored : 80.14 % 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: -2.22 (0.12), residues: 5044 helix: -0.46 (0.14), residues: 1356 sheet: -1.28 (0.16), residues: 1090 loop : -2.14 (0.12), residues: 2598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP H 137 HIS 0.009 0.001 HIS F 711 PHE 0.033 0.001 PHE D 193 TYR 0.039 0.001 TYR A 49 ARG 0.010 0.000 ARG A 514 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10088 Ramachandran restraints generated. 5044 Oldfield, 0 Emsley, 5044 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1177 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 1103 time to evaluate : 4.375 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 70 MET cc_start: 0.7014 (tmm) cc_final: 0.6562 (tmm) REVERT: A 113 MET cc_start: 0.6178 (ttp) cc_final: 0.5888 (ttp) REVERT: A 155 MET cc_start: 0.6189 (mmp) cc_final: 0.5838 (mmp) REVERT: A 176 LEU cc_start: 0.8613 (mt) cc_final: 0.8398 (mt) REVERT: A 331 LEU cc_start: 0.7943 (mt) cc_final: 0.7654 (mt) REVERT: A 354 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7983 (mt-10) REVERT: A 369 LEU cc_start: 0.7873 (tp) cc_final: 0.7405 (tp) REVERT: A 376 LYS cc_start: 0.8157 (tttt) cc_final: 0.7687 (mttm) REVERT: A 377 HIS cc_start: 0.8067 (t70) cc_final: 0.7761 (t-90) REVERT: A 381 LEU cc_start: 0.8138 (mt) cc_final: 0.7585 (tp) REVERT: A 382 LEU cc_start: 0.8317 (mt) cc_final: 0.8103 (mt) REVERT: A 415 MET cc_start: 0.7688 (mtm) cc_final: 0.7228 (tpp) REVERT: A 427 MET cc_start: 0.7744 (mmm) cc_final: 0.7398 (mmm) REVERT: A 462 MET cc_start: 0.7429 (mmm) cc_final: 0.6656 (mmm) REVERT: A 466 ILE cc_start: 0.8826 (OUTLIER) cc_final: 0.8612 (mp) REVERT: A 485 ARG cc_start: 0.7991 (mmt90) cc_final: 0.7543 (mmm-85) REVERT: A 493 LEU cc_start: 0.8089 (mt) cc_final: 0.7722 (mt) REVERT: A 520 THR cc_start: 0.7181 (OUTLIER) cc_final: 0.6481 (p) REVERT: A 542 SER cc_start: 0.8480 (m) cc_final: 0.8228 (p) REVERT: A 571 MET cc_start: 0.7155 (tpp) cc_final: 0.6244 (tpp) REVERT: A 574 PHE cc_start: 0.7527 (t80) cc_final: 0.7084 (t80) REVERT: A 582 GLN cc_start: 0.7977 (mm-40) cc_final: 0.7759 (mp10) REVERT: A 589 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6702 (mm-30) REVERT: A 594 LEU cc_start: 0.8499 (mt) cc_final: 0.8128 (mt) REVERT: A 598 GLN cc_start: 0.7098 (pp30) cc_final: 0.6876 (pp30) REVERT: A 599 LEU cc_start: 0.7685 (tp) cc_final: 0.7354 (tp) REVERT: A 638 LEU cc_start: 0.8353 (mt) cc_final: 0.8000 (mt) REVERT: A 679 LYS cc_start: 0.8601 (mtmt) cc_final: 0.8059 (mmmm) REVERT: A 683 GLN cc_start: 0.8081 (mm-40) cc_final: 0.7703 (mm-40) REVERT: A 724 LYS cc_start: 0.8458 (tttt) cc_final: 0.8108 (ttpt) REVERT: A 733 ASN cc_start: 0.7618 (t0) cc_final: 0.7412 (t0) REVERT: A 755 ARG cc_start: 0.7961 (mtm-85) cc_final: 0.7197 (mtm-85) REVERT: A 760 LYS cc_start: 0.8276 (tttt) cc_final: 0.7599 (tttm) REVERT: A 767 ARG cc_start: 0.7938 (mtp180) cc_final: 0.7696 (mtp180) REVERT: A 773 GLN cc_start: 0.7747 (tm-30) cc_final: 0.7246 (tp40) REVERT: A 775 ILE cc_start: 0.8565 (tt) cc_final: 0.8279 (mt) REVERT: A 777 LYS cc_start: 0.8315 (mmtt) cc_final: 0.7990 (mmmt) REVERT: A 787 GLN cc_start: 0.7808 (mm-40) cc_final: 0.7495 (mm-40) REVERT: A 804 LYS cc_start: 0.7683 (pttp) cc_final: 0.7182 (pttp) REVERT: A 807 LYS cc_start: 0.7859 (mttt) cc_final: 0.7596 (mttt) REVERT: A 808 TYR cc_start: 0.7883 (m-80) cc_final: 0.7658 (m-80) REVERT: A 811 GLU cc_start: 0.7563 (tt0) cc_final: 0.7294 (tp30) REVERT: A 1014 GLU cc_start: 0.7111 (mm-30) cc_final: 0.6792 (mm-30) REVERT: A 1029 PHE cc_start: 0.7433 (m-80) cc_final: 0.7110 (m-80) REVERT: A 1044 ARG cc_start: 0.7396 (mtp85) cc_final: 0.7141 (mmm-85) REVERT: A 1052 SER cc_start: 0.8192 (m) cc_final: 0.7680 (p) REVERT: A 1056 ARG cc_start: 0.8106 (ttm-80) cc_final: 0.7813 (ttm-80) REVERT: A 1071 PHE cc_start: 0.7978 (m-80) cc_final: 0.7551 (m-80) REVERT: A 1076 ILE cc_start: 0.8572 (OUTLIER) cc_final: 0.8267 (tt) REVERT: A 1104 ARG cc_start: 0.7287 (mmt90) cc_final: 0.6971 (mmt90) REVERT: A 1156 TRP cc_start: 0.7412 (p-90) cc_final: 0.7048 (p90) REVERT: A 1210 LYS cc_start: 0.6320 (mttt) cc_final: 0.5484 (mttp) REVERT: A 1219 LEU cc_start: 0.7925 (tp) cc_final: 0.7507 (tp) REVERT: A 1222 ASN cc_start: 0.8386 (m-40) cc_final: 0.8154 (m-40) REVERT: A 1280 TRP cc_start: 0.7920 (m100) cc_final: 0.7606 (m100) REVERT: A 1313 LEU cc_start: 0.7916 (tp) cc_final: 0.7630 (mp) REVERT: A 1352 ARG cc_start: 0.7211 (mmt-90) cc_final: 0.6950 (mmt-90) REVERT: A 1355 PHE cc_start: 0.7869 (m-10) cc_final: 0.7507 (m-10) REVERT: A 1362 LYS cc_start: 0.7970 (mttp) cc_final: 0.7618 (mttt) REVERT: A 1365 TYR cc_start: 0.8325 (m-80) cc_final: 0.8014 (m-80) REVERT: A 1380 MET cc_start: 0.7112 (ptt) cc_final: 0.6761 (ptt) REVERT: A 1392 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7476 (mm-40) REVERT: B 19 VAL cc_start: 0.7552 (t) cc_final: 0.7224 (p) REVERT: B 40 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6648 (mp0) REVERT: B 64 MET cc_start: 0.7554 (ttp) cc_final: 0.7219 (ttm) REVERT: B 68 ARG cc_start: 0.7864 (ttm110) cc_final: 0.7512 (ttp80) REVERT: B 90 GLU cc_start: 0.7199 (tm-30) cc_final: 0.6832 (tm-30) REVERT: B 101 ILE cc_start: 0.8373 (mp) cc_final: 0.7981 (pt) REVERT: B 131 ILE cc_start: 0.8131 (mt) cc_final: 0.7887 (mm) REVERT: B 157 ILE cc_start: 0.8214 (mt) cc_final: 0.7948 (mm) REVERT: B 158 ARG cc_start: 0.8034 (tpt90) cc_final: 0.7788 (tpt170) REVERT: B 163 HIS cc_start: 0.7547 (t-90) cc_final: 0.7222 (t-90) REVERT: B 178 ILE cc_start: 0.8206 (OUTLIER) cc_final: 0.7855 (pt) REVERT: B 191 LYS cc_start: 0.8302 (tttt) cc_final: 0.7418 (mtmm) REVERT: B 194 GLU cc_start: 0.7060 (tt0) cc_final: 0.6297 (tm-30) REVERT: B 195 VAL cc_start: 0.8163 (t) cc_final: 0.7398 (m) REVERT: B 196 SER cc_start: 0.7823 (t) cc_final: 0.7303 (p) REVERT: B 201 GLU cc_start: 0.7308 (tp30) cc_final: 0.6865 (tp30) REVERT: B 234 GLN cc_start: 0.7322 (tp40) cc_final: 0.6605 (tp40) REVERT: B 238 THR cc_start: 0.7780 (p) cc_final: 0.7560 (t) REVERT: B 243 ASP cc_start: 0.6825 (p0) cc_final: 0.5161 (p0) REVERT: B 244 LYS cc_start: 0.7789 (mmtt) cc_final: 0.7294 (mmtt) REVERT: B 265 ASP cc_start: 0.7587 (m-30) cc_final: 0.7228 (m-30) REVERT: B 291 MET cc_start: 0.4954 (mtt) cc_final: 0.4670 (tmm) REVERT: B 298 LYS cc_start: 0.8342 (mtpt) cc_final: 0.8071 (mtmt) REVERT: B 301 ARG cc_start: 0.7412 (mtt180) cc_final: 0.6866 (mtm-85) REVERT: B 312 GLU cc_start: 0.7019 (mp0) cc_final: 0.6337 (mp0) REVERT: B 317 LEU cc_start: 0.7304 (mp) cc_final: 0.6885 (mt) REVERT: B 319 ASN cc_start: 0.7913 (m-40) cc_final: 0.7598 (t0) REVERT: B 326 SER cc_start: 0.8065 (t) cc_final: 0.7511 (p) REVERT: B 328 LEU cc_start: 0.7578 (mt) cc_final: 0.7273 (mt) REVERT: B 348 VAL cc_start: 0.7571 (m) cc_final: 0.7360 (p) REVERT: B 372 GLN cc_start: 0.6932 (tm-30) cc_final: 0.6677 (tm-30) REVERT: B 379 SER cc_start: 0.8262 (m) cc_final: 0.7843 (t) REVERT: B 437 MET cc_start: 0.2760 (mmt) cc_final: 0.2452 (mmp) REVERT: B 534 MET cc_start: 0.3920 (mmp) cc_final: 0.3562 (mmp) REVERT: B 723 LYS cc_start: 0.7388 (mttp) cc_final: 0.7097 (mttp) REVERT: B 727 GLN cc_start: 0.8295 (mm-40) cc_final: 0.7876 (mm110) REVERT: B 739 ARG cc_start: 0.7379 (ttp-110) cc_final: 0.7110 (ptm-80) REVERT: B 759 GLN cc_start: 0.7957 (OUTLIER) cc_final: 0.7496 (pm20) REVERT: B 766 SER cc_start: 0.8850 (t) cc_final: 0.8419 (p) REVERT: B 784 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7321 (mp0) REVERT: B 792 LEU cc_start: 0.8425 (mt) cc_final: 0.8086 (mt) REVERT: B 795 ASP cc_start: 0.7691 (t70) cc_final: 0.7428 (t0) REVERT: B 800 GLU cc_start: 0.7901 (tt0) cc_final: 0.7537 (tt0) REVERT: B 811 GLU cc_start: 0.7095 (tt0) cc_final: 0.6867 (tp30) REVERT: B 817 VAL cc_start: 0.8714 (t) cc_final: 0.8230 (m) REVERT: B 824 ASP cc_start: 0.8097 (t0) cc_final: 0.7770 (t0) REVERT: B 831 VAL cc_start: 0.8262 (t) cc_final: 0.7858 (p) REVERT: B 845 GLN cc_start: 0.7505 (mm110) cc_final: 0.7087 (mm-40) REVERT: B 864 LYS cc_start: 0.8178 (tttp) cc_final: 0.7693 (ttmm) REVERT: B 872 SER cc_start: 0.8776 (t) cc_final: 0.8213 (m) REVERT: B 879 LYS cc_start: 0.7048 (mmtm) cc_final: 0.6549 (mmtm) REVERT: B 891 TYR cc_start: 0.7769 (m-10) cc_final: 0.6964 (m-10) REVERT: B 897 LYS cc_start: 0.8416 (mtmt) cc_final: 0.7933 (mtmt) REVERT: B 969 GLU cc_start: 0.7164 (tt0) cc_final: 0.6861 (tt0) REVERT: B 989 ARG cc_start: 0.7460 (ptm160) cc_final: 0.7108 (mtm-85) REVERT: B 1048 TYR cc_start: 0.8452 (t80) cc_final: 0.8113 (t80) REVERT: B 1049 ASN cc_start: 0.8022 (m-40) cc_final: 0.7785 (m110) REVERT: B 1063 LYS cc_start: 0.8449 (mttt) cc_final: 0.8154 (mmtt) REVERT: B 1095 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7593 (mt-10) REVERT: C 8 GLN cc_start: 0.7438 (mt0) cc_final: 0.7092 (mt0) REVERT: C 19 THR cc_start: 0.8965 (m) cc_final: 0.8624 (p) REVERT: C 20 LEU cc_start: 0.8637 (mt) cc_final: 0.8169 (mt) REVERT: C 32 ARG cc_start: 0.7608 (ptp-110) cc_final: 0.7387 (ptp-110) REVERT: C 65 GLN cc_start: 0.7742 (mm-40) cc_final: 0.6948 (mm-40) REVERT: C 66 GLN cc_start: 0.8257 (tt0) cc_final: 0.7753 (tt0) REVERT: D 137 TRP cc_start: 0.7533 (p90) cc_final: 0.7118 (p90) REVERT: D 265 ILE cc_start: 0.4950 (OUTLIER) cc_final: 0.4626 (pt) REVERT: E 1 MET cc_start: 0.6301 (mpt) cc_final: 0.6048 (mpt) REVERT: E 23 LYS cc_start: 0.7757 (OUTLIER) cc_final: 0.7221 (pttp) REVERT: E 31 MET cc_start: 0.5475 (mpp) cc_final: 0.5123 (mpp) REVERT: E 55 ASP cc_start: 0.7513 (OUTLIER) cc_final: 0.7244 (p0) REVERT: E 70 MET cc_start: 0.7268 (tmm) cc_final: 0.7028 (tmm) REVERT: E 98 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7669 (mt-10) REVERT: E 113 MET cc_start: 0.6359 (ttp) cc_final: 0.6151 (ttp) REVERT: E 168 ASN cc_start: 0.8701 (m-40) cc_final: 0.8221 (m110) REVERT: E 357 MET cc_start: 0.7015 (mtt) cc_final: 0.6661 (mtt) REVERT: E 369 LEU cc_start: 0.7849 (tp) cc_final: 0.7431 (tp) REVERT: E 376 LYS cc_start: 0.8198 (tttt) cc_final: 0.7765 (mttp) REVERT: E 390 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7508 (mm-30) REVERT: E 447 TRP cc_start: 0.7742 (t60) cc_final: 0.7492 (t-100) REVERT: E 449 MET cc_start: 0.7738 (mmm) cc_final: 0.7461 (tpt) REVERT: E 450 GLU cc_start: 0.6913 (tp30) cc_final: 0.6211 (tp30) REVERT: E 462 MET cc_start: 0.6861 (mmm) cc_final: 0.6280 (mmm) REVERT: E 481 ASP cc_start: 0.6313 (m-30) cc_final: 0.5742 (m-30) REVERT: E 484 ARG cc_start: 0.7763 (ttm110) cc_final: 0.6868 (ttm110) REVERT: E 485 ARG cc_start: 0.8021 (mmt90) cc_final: 0.7614 (mmm-85) REVERT: E 493 LEU cc_start: 0.8092 (mt) cc_final: 0.7578 (mt) REVERT: E 494 GLU cc_start: 0.6756 (mp0) cc_final: 0.6446 (mp0) REVERT: E 525 ARG cc_start: 0.7286 (ttt180) cc_final: 0.6961 (ttt-90) REVERT: E 535 LYS cc_start: 0.7935 (tptt) cc_final: 0.7613 (tppt) REVERT: E 542 SER cc_start: 0.8636 (m) cc_final: 0.8383 (p) REVERT: E 571 MET cc_start: 0.7101 (tpp) cc_final: 0.6202 (tpp) REVERT: E 589 GLU cc_start: 0.7369 (mm-30) cc_final: 0.6890 (mm-30) REVERT: E 592 LEU cc_start: 0.8364 (mm) cc_final: 0.8071 (mm) REVERT: E 679 LYS cc_start: 0.8566 (mtmt) cc_final: 0.8203 (mtpp) REVERT: E 724 LYS cc_start: 0.8460 (tttt) cc_final: 0.8229 (ttpt) REVERT: E 733 ASN cc_start: 0.7708 (t0) cc_final: 0.7421 (t0) REVERT: E 755 ARG cc_start: 0.7731 (mtm-85) cc_final: 0.7140 (mtm-85) REVERT: E 760 LYS cc_start: 0.8280 (tttt) cc_final: 0.7680 (tttm) REVERT: E 767 ARG cc_start: 0.7878 (mtm-85) cc_final: 0.7450 (mtp180) REVERT: E 772 ARG cc_start: 0.7867 (mtp85) cc_final: 0.7496 (mmm-85) REVERT: E 773 GLN cc_start: 0.7408 (tm-30) cc_final: 0.7003 (tm-30) REVERT: E 777 LYS cc_start: 0.8309 (mmtt) cc_final: 0.8097 (mmmt) REVERT: E 787 GLN cc_start: 0.7808 (mm-40) cc_final: 0.7423 (mm-40) REVERT: E 808 TYR cc_start: 0.8047 (m-80) cc_final: 0.7759 (m-80) REVERT: E 811 GLU cc_start: 0.7595 (tt0) cc_final: 0.7227 (tp30) REVERT: E 872 LYS cc_start: 0.8482 (tptp) cc_final: 0.8054 (tptp) REVERT: E 1014 GLU cc_start: 0.7075 (mm-30) cc_final: 0.6792 (mm-30) REVERT: E 1052 SER cc_start: 0.8143 (m) cc_final: 0.7538 (p) REVERT: E 1056 ARG cc_start: 0.8127 (ttm-80) cc_final: 0.7583 (tpp80) REVERT: E 1063 TYR cc_start: 0.8187 (m-80) cc_final: 0.7959 (m-80) REVERT: E 1076 ILE cc_start: 0.8630 (OUTLIER) cc_final: 0.8219 (tt) REVERT: E 1131 TYR cc_start: 0.7159 (m-80) cc_final: 0.6708 (m-80) REVERT: E 1166 MET cc_start: 0.7862 (mmm) cc_final: 0.7524 (mmm) REVERT: E 1210 LYS cc_start: 0.6883 (mttt) cc_final: 0.6360 (mttp) REVERT: E 1219 LEU cc_start: 0.8009 (tp) cc_final: 0.7567 (tp) REVERT: E 1271 LEU cc_start: 0.8124 (OUTLIER) cc_final: 0.7842 (mt) REVERT: E 1336 THR cc_start: 0.8477 (m) cc_final: 0.8098 (p) REVERT: E 1355 PHE cc_start: 0.7871 (m-10) cc_final: 0.7638 (m-10) REVERT: E 1362 LYS cc_start: 0.8131 (mttp) cc_final: 0.7852 (mtmt) REVERT: E 1391 ARG cc_start: 0.6945 (ttt180) cc_final: 0.6549 (ttt180) REVERT: E 1392 GLN cc_start: 0.7516 (mt0) cc_final: 0.7306 (mm110) REVERT: F 1 MET cc_start: 0.6420 (ptp) cc_final: 0.5557 (ptp) REVERT: F 16 ASN cc_start: 0.6876 (m-40) cc_final: 0.6520 (m-40) REVERT: F 40 GLU cc_start: 0.7047 (mt-10) cc_final: 0.6407 (mp0) REVERT: F 64 MET cc_start: 0.7521 (ttp) cc_final: 0.7280 (ttm) REVERT: F 68 ARG cc_start: 0.7882 (ttm110) cc_final: 0.7608 (ttp80) REVERT: F 70 LYS cc_start: 0.7911 (tttt) cc_final: 0.7644 (tttt) REVERT: F 90 GLU cc_start: 0.7143 (tt0) cc_final: 0.6851 (tt0) REVERT: F 92 LYS cc_start: 0.7970 (tptp) cc_final: 0.7725 (tptp) REVERT: F 101 ILE cc_start: 0.8098 (mt) cc_final: 0.7863 (pt) REVERT: F 158 ARG cc_start: 0.8134 (tpt170) cc_final: 0.7796 (ttt90) REVERT: F 194 GLU cc_start: 0.7062 (tt0) cc_final: 0.6425 (tm-30) REVERT: F 195 VAL cc_start: 0.8224 (t) cc_final: 0.7485 (m) REVERT: F 196 SER cc_start: 0.7748 (t) cc_final: 0.7211 (p) REVERT: F 219 VAL cc_start: 0.7968 (t) cc_final: 0.7714 (m) REVERT: F 234 GLN cc_start: 0.7154 (tp-100) cc_final: 0.6510 (tp-100) REVERT: F 237 ILE cc_start: 0.8314 (mt) cc_final: 0.7855 (mp) REVERT: F 243 ASP cc_start: 0.6674 (p0) cc_final: 0.5420 (p0) REVERT: F 244 LYS cc_start: 0.7810 (mmtt) cc_final: 0.7408 (mmtt) REVERT: F 257 THR cc_start: 0.8072 (p) cc_final: 0.7540 (t) REVERT: F 262 ASN cc_start: 0.7841 (p0) cc_final: 0.7454 (t0) REVERT: F 263 ARG cc_start: 0.7725 (ttp-110) cc_final: 0.7101 (ttp-110) REVERT: F 275 ASP cc_start: 0.6690 (p0) cc_final: 0.6144 (p0) REVERT: F 276 MET cc_start: 0.7600 (mtp) cc_final: 0.7006 (mtp) REVERT: F 279 ARG cc_start: 0.7706 (mtm-85) cc_final: 0.7162 (mtm-85) REVERT: F 283 LEU cc_start: 0.8212 (tp) cc_final: 0.7737 (tt) REVERT: F 301 ARG cc_start: 0.7409 (mtt180) cc_final: 0.6832 (mtm-85) REVERT: F 303 GLU cc_start: 0.7272 (mp0) cc_final: 0.6932 (mp0) REVERT: F 312 GLU cc_start: 0.6824 (mp0) cc_final: 0.6317 (mp0) REVERT: F 326 SER cc_start: 0.8232 (t) cc_final: 0.7611 (p) REVERT: F 328 LEU cc_start: 0.7756 (mt) cc_final: 0.7422 (mt) REVERT: F 437 MET cc_start: 0.3474 (mtp) cc_final: 0.2891 (ppp) REVERT: F 449 MET cc_start: 0.1100 (tpp) cc_final: 0.0882 (tpp) REVERT: F 581 MET cc_start: 0.2734 (tpp) cc_final: 0.2228 (tpp) REVERT: F 727 GLN cc_start: 0.8441 (mm-40) cc_final: 0.8131 (mm110) REVERT: F 735 VAL cc_start: 0.8458 (m) cc_final: 0.8121 (p) REVERT: F 738 SER cc_start: 0.8253 (t) cc_final: 0.7961 (p) REVERT: F 739 ARG cc_start: 0.7561 (ttp-110) cc_final: 0.7191 (mtp-110) REVERT: F 761 LEU cc_start: 0.8513 (mt) cc_final: 0.8281 (mt) REVERT: F 784 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7439 (mm-30) REVERT: F 792 LEU cc_start: 0.8424 (mt) cc_final: 0.7990 (mp) REVERT: F 795 ASP cc_start: 0.7788 (t0) cc_final: 0.7367 (t70) REVERT: F 800 GLU cc_start: 0.7840 (tt0) cc_final: 0.7469 (tt0) REVERT: F 808 LEU cc_start: 0.8061 (mt) cc_final: 0.7679 (mt) REVERT: F 811 GLU cc_start: 0.7224 (tt0) cc_final: 0.6913 (tt0) REVERT: F 817 VAL cc_start: 0.8858 (t) cc_final: 0.8302 (m) REVERT: F 828 TYR cc_start: 0.7413 (m-80) cc_final: 0.7046 (m-80) REVERT: F 831 VAL cc_start: 0.8433 (t) cc_final: 0.8097 (p) REVERT: F 835 MET cc_start: 0.7680 (mmt) cc_final: 0.7300 (mmt) REVERT: F 844 LYS cc_start: 0.8023 (mttt) cc_final: 0.7756 (mttt) REVERT: F 855 ASP cc_start: 0.7748 (m-30) cc_final: 0.7462 (t0) REVERT: F 857 LYS cc_start: 0.8564 (tttt) cc_final: 0.8294 (tttt) REVERT: F 872 SER cc_start: 0.8759 (t) cc_final: 0.8190 (m) REVERT: F 891 TYR cc_start: 0.7606 (m-10) cc_final: 0.7349 (m-10) REVERT: F 897 LYS cc_start: 0.8356 (mtmt) cc_final: 0.8099 (mtmt) REVERT: F 902 GLU cc_start: 0.7378 (tp30) cc_final: 0.6700 (tm-30) REVERT: F 915 LYS cc_start: 0.8001 (mmtt) cc_final: 0.7255 (mmtp) REVERT: F 917 LYS cc_start: 0.7674 (tppp) cc_final: 0.7409 (tptp) REVERT: F 925 ASP cc_start: 0.7505 (t0) cc_final: 0.6800 (p0) REVERT: F 959 ILE cc_start: 0.8014 (mt) cc_final: 0.7592 (mp) REVERT: F 989 ARG cc_start: 0.7514 (ptm160) cc_final: 0.7092 (mtm-85) REVERT: F 995 VAL cc_start: 0.8136 (OUTLIER) cc_final: 0.7894 (p) REVERT: F 1033 VAL cc_start: 0.7979 (m) cc_final: 0.7661 (p) REVERT: F 1048 TYR cc_start: 0.8399 (t80) cc_final: 0.8113 (t80) REVERT: F 1057 ARG cc_start: 0.7861 (tpp80) cc_final: 0.7338 (mmt90) REVERT: F 1063 LYS cc_start: 0.8338 (mmtt) cc_final: 0.8031 (mmtt) REVERT: F 1067 LYS cc_start: 0.8680 (mttt) cc_final: 0.8202 (mtpp) REVERT: F 1095 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7291 (mm-30) REVERT: G 19 THR cc_start: 0.8912 (m) cc_final: 0.8635 (p) REVERT: G 20 LEU cc_start: 0.8632 (mt) cc_final: 0.8403 (mt) REVERT: G 36 ARG cc_start: 0.7842 (mtm180) cc_final: 0.7421 (mtm180) REVERT: G 64 LEU cc_start: 0.8030 (mt) cc_final: 0.7658 (mt) REVERT: H 244 GLN cc_start: 0.7324 (mm-40) cc_final: 0.7085 (mm-40) REVERT: H 265 ILE cc_start: 0.4978 (OUTLIER) cc_final: 0.4616 (pt) outliers start: 74 outliers final: 53 residues processed: 1141 average time/residue: 0.5542 time to fit residues: 1008.2532 Evaluate side-chains 1153 residues out of total 4472 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 1088 time to evaluate : 4.486 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 362 LEU Chi-restraints excluded: chain A residue 394 HIS Chi-restraints excluded: chain A residue 437 VAL Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 546 THR Chi-restraints excluded: chain A residue 585 TRP Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 612 THR Chi-restraints excluded: chain A residue 617 ASN Chi-restraints excluded: chain A residue 731 SER Chi-restraints excluded: chain A residue 797 ASP Chi-restraints excluded: chain A residue 1026 CYS Chi-restraints excluded: chain A residue 1076 ILE Chi-restraints excluded: chain A residue 1085 VAL Chi-restraints excluded: chain A residue 1117 LEU Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain A residue 1144 SER Chi-restraints excluded: chain A residue 1234 ASP Chi-restraints excluded: chain A residue 1246 VAL Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 112 ILE Chi-restraints excluded: chain B residue 178 ILE Chi-restraints excluded: chain B residue 179 CYS Chi-restraints excluded: chain B residue 222 VAL Chi-restraints excluded: chain B residue 659 ILE Chi-restraints excluded: chain B residue 759 GLN Chi-restraints excluded: chain B residue 857 LYS Chi-restraints excluded: chain C residue 3 GLN Chi-restraints excluded: chain C residue 58 GLU Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 265 ILE Chi-restraints excluded: chain E residue 23 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 55 ASP Chi-restraints excluded: chain E residue 354 GLU Chi-restraints excluded: chain E residue 362 LEU Chi-restraints excluded: chain E residue 394 HIS Chi-restraints excluded: chain E residue 411 THR Chi-restraints excluded: chain E residue 436 ASN Chi-restraints excluded: chain E residue 437 VAL Chi-restraints excluded: chain E residue 520 THR Chi-restraints excluded: chain E residue 546 THR Chi-restraints excluded: chain E residue 585 TRP Chi-restraints excluded: chain E residue 612 THR Chi-restraints excluded: chain E residue 689 VAL Chi-restraints excluded: chain E residue 1026 CYS Chi-restraints excluded: chain E residue 1076 ILE Chi-restraints excluded: chain E residue 1085 VAL Chi-restraints excluded: chain E residue 1117 LEU Chi-restraints excluded: chain E residue 1246 VAL Chi-restraints excluded: chain E residue 1271 LEU Chi-restraints excluded: chain E residue 1308 MET Chi-restraints excluded: chain F residue 313 CYS Chi-restraints excluded: chain F residue 315 THR Chi-restraints excluded: chain F residue 336 LEU Chi-restraints excluded: chain F residue 363 CYS Chi-restraints excluded: chain F residue 534 MET Chi-restraints excluded: chain F residue 659 ILE Chi-restraints excluded: chain F residue 995 VAL Chi-restraints excluded: chain F residue 1078 THR Chi-restraints excluded: chain G residue 3 GLN Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 242 LEU Chi-restraints excluded: chain H residue 265 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 506 random chunks: chunk 318 optimal weight: 0.9980 chunk 427 optimal weight: 6.9990 chunk 122 optimal weight: 6.9990 chunk 370 optimal weight: 0.4980 chunk 59 optimal weight: 8.9990 chunk 111 optimal weight: 0.0570 chunk 402 optimal weight: 0.4980 chunk 168 optimal weight: 10.0000 chunk 412 optimal weight: 9.9990 chunk 50 optimal weight: 0.0980 chunk 74 optimal weight: 2.9990 overall best weight: 0.4298 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 GLN A 788 GLN A1140 HIS ** A1371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 156 ASN B 711 HIS E 332 GLN ** E 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 536 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.174860 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.138533 restraints weight = 70050.435| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.143182 restraints weight = 33625.949| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.146181 restraints weight = 19845.771| |-----------------------------------------------------------------------------| r_work (final): 0.3843 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6780 moved from start: 0.4319 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 41104 Z= 0.171 Angle : 0.654 11.717 55684 Z= 0.328 Chirality : 0.045 0.322 6294 Planarity : 0.004 0.049 7182 Dihedral : 4.970 26.594 5460 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 13.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.77 % Favored : 92.23 % Rotamer: Outliers : 1.65 % Allowed : 18.20 % Favored : 80.14 % 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: -2.04 (0.12), residues: 5044 helix: -0.28 (0.14), residues: 1330 sheet: -1.16 (0.16), residues: 1088 loop : -2.03 (0.12), residues: 2626 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP F 893 HIS 0.006 0.001 HIS B 711 PHE 0.031 0.001 PHE D 193 TYR 0.040 0.001 TYR A 49 ARG 0.009 0.000 ARG B 263 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 14759.56 seconds wall clock time: 268 minutes 2.62 seconds (16082.62 seconds total)