Starting phenix.real_space_refine on Wed Mar 20 23:28:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m99_9050/03_2024/6m99_9050.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m99_9050/03_2024/6m99_9050.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m99_9050/03_2024/6m99_9050.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m99_9050/03_2024/6m99_9050.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m99_9050/03_2024/6m99_9050.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m99_9050/03_2024/6m99_9050.pdb" } resolution = 3.4 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= 0.003 sd= 0.013 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: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 1 5.49 5 S 558 5.16 5 C 64551 2.51 5 N 17442 2.21 5 O 18836 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 42": "NH1" <-> "NH2" Residue "A ARG 128": "NH1" <-> "NH2" Residue "A ARG 166": "NH1" <-> "NH2" Residue "A ARG 180": "NH1" <-> "NH2" Residue "A ARG 226": "NH1" <-> "NH2" Residue "A ARG 315": "NH1" <-> "NH2" Residue "A ARG 329": "NH1" <-> "NH2" Residue "A ARG 357": "NH1" <-> "NH2" Residue "A ARG 369": "NH1" <-> "NH2" Residue "A ARG 393": "NH1" <-> "NH2" Residue "A ARG 458": "NH1" <-> "NH2" Residue "A ARG 524": "NH1" <-> "NH2" Residue "A ARG 636": "NH1" <-> "NH2" Residue "A ARG 666": "NH1" <-> "NH2" Residue "A ARG 724": "NH1" <-> "NH2" Residue "A ARG 803": "NH1" <-> "NH2" Residue "A ARG 857": "NH1" <-> "NH2" Residue "A ARG 864": "NH1" <-> "NH2" Residue "A ARG 914": "NH1" <-> "NH2" Residue "A ARG 929": "NH1" <-> "NH2" Residue "A ARG 961": "NH1" <-> "NH2" Residue "A ARG 1268": "NH1" <-> "NH2" Residue "B ARG 34": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 269": "NH1" <-> "NH2" Residue "B ARG 272": "NH1" <-> "NH2" Residue "B ARG 332": "NH1" <-> "NH2" Residue "B ARG 384": "NH1" <-> "NH2" Residue "B ARG 447": "NH1" <-> "NH2" Residue "B ARG 538": "NH1" <-> "NH2" Residue "B ARG 555": "NH1" <-> "NH2" Residue "B ARG 570": "NH1" <-> "NH2" Residue "B ARG 583": "NH1" <-> "NH2" Residue "B ARG 617": "NH1" <-> "NH2" Residue "B ARG 651": "NH1" <-> "NH2" Residue "B ARG 655": "NH1" <-> "NH2" Residue "C ARG 125": "NH1" <-> "NH2" Residue "C ARG 137": "NH1" <-> "NH2" Residue "C ARG 168": "NH1" <-> "NH2" Residue "C ARG 280": "NH1" <-> "NH2" Residue "C ARG 328": "NH1" <-> "NH2" Residue "C ARG 347": "NH1" <-> "NH2" Residue "C ARG 437": "NH1" <-> "NH2" Residue "C ARG 516": "NH1" <-> "NH2" Residue "C ARG 674": "NH1" <-> "NH2" Residue "C ARG 710": "NH1" <-> "NH2" Residue "C ARG 787": "NH1" <-> "NH2" Residue "C ARG 1211": "NH1" <-> "NH2" Residue "D ARG 737": "NH1" <-> "NH2" Residue "D PHE 1004": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1081": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 1211": "NH1" <-> "NH2" Residue "E ARG 158": "NH1" <-> "NH2" Residue "E ARG 328": "NH1" <-> "NH2" Residue "E ARG 331": "NH1" <-> "NH2" Residue "E ARG 347": "NH1" <-> "NH2" Residue "E ARG 437": "NH1" <-> "NH2" Residue "E ARG 516": "NH1" <-> "NH2" Residue "E ARG 674": "NH1" <-> "NH2" Residue "E ARG 686": "NH1" <-> "NH2" Residue "E ARG 710": "NH1" <-> "NH2" Residue "E ARG 787": "NH1" <-> "NH2" Residue "F ARG 373": "NH1" <-> "NH2" Residue "F ARG 737": "NH1" <-> "NH2" Residue "F TYR 938": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1081": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 328": "NH1" <-> "NH2" Residue "G ARG 331": "NH1" <-> "NH2" Residue "G ARG 336": "NH1" <-> "NH2" Residue "G ARG 347": "NH1" <-> "NH2" Residue "G ARG 437": "NH1" <-> "NH2" Residue "G ARG 516": "NH1" <-> "NH2" Residue "G ARG 674": "NH1" <-> "NH2" Residue "G ARG 710": "NH1" <-> "NH2" Residue "G ARG 787": "NH1" <-> "NH2" Residue "H ARG 81": "NH1" <-> "NH2" Residue "H ARG 737": "NH1" <-> "NH2" Residue "H TYR 938": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1088": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 168": "NH1" <-> "NH2" Residue "I ARG 328": "NH1" <-> "NH2" Residue "I ARG 331": "NH1" <-> "NH2" Residue "I ARG 347": "NH1" <-> "NH2" Residue "I ARG 437": "NH1" <-> "NH2" Residue "I ARG 516": "NH1" <-> "NH2" Residue "I ARG 674": "NH1" <-> "NH2" Residue "I ARG 710": "NH1" <-> "NH2" Residue "I ARG 787": "NH1" <-> "NH2" Residue "I ARG 930": "NH1" <-> "NH2" Residue "I TYR 938": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 737": "NH1" <-> "NH2" Residue "J ARG 1211": "NH1" <-> "NH2" Residue "K ARG 168": "NH1" <-> "NH2" Residue "K ARG 328": "NH1" <-> "NH2" Residue "K ARG 331": "NH1" <-> "NH2" Residue "K ARG 336": "NH1" <-> "NH2" Residue "K ARG 347": "NH1" <-> "NH2" Residue "K ARG 437": "NH1" <-> "NH2" Residue "K ARG 516": "NH1" <-> "NH2" Residue "K ARG 674": "NH1" <-> "NH2" Residue "K ARG 710": "NH1" <-> "NH2" Residue "K ARG 787": "NH1" <-> "NH2" Residue "K TYR 938": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 1211": "NH1" <-> "NH2" Residue "L ARG 737": "NH1" <-> "NH2" Residue "L PHE 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 1016": "NH1" <-> "NH2" Time to flip residues: 0.21s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 101389 Number of models: 1 Model: "" Number of chains: 14 Chain: "A" Number of atoms: 9974 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1273, 9974 Classifications: {'peptide': 1273} Link IDs: {'PTRANS': 96, 'TRANS': 1176} Chain: "B" Number of atoms: 4667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 601, 4667 Classifications: {'peptide': 601} Link IDs: {'PTRANS': 48, 'TRANS': 552} Chain breaks: 1 Chain: "C" Number of atoms: 8474 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1096, 8474 Classifications: {'peptide': 1096} Link IDs: {'PTRANS': 89, 'TRANS': 1006} Chain breaks: 1 Chain: "D" Number of atoms: 9088 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1187, 9088 Classifications: {'peptide': 1187} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 99, 'TRANS': 1087} Chain breaks: 1 Chain: "E" Number of atoms: 8222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1064, 8222 Classifications: {'peptide': 1064} Link IDs: {'PTRANS': 87, 'TRANS': 976} Chain: "F" Number of atoms: 9088 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1187, 9088 Classifications: {'peptide': 1187} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 99, 'TRANS': 1087} Chain breaks: 1 Chain: "G" Number of atoms: 8202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1061, 8202 Classifications: {'peptide': 1061} Link IDs: {'PTRANS': 86, 'TRANS': 974} Chain: "H" Number of atoms: 9088 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1187, 9088 Classifications: {'peptide': 1187} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 99, 'TRANS': 1087} Chain breaks: 1 Chain: "I" Number of atoms: 8202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1061, 8202 Classifications: {'peptide': 1061} Link IDs: {'PTRANS': 86, 'TRANS': 974} Chain: "J" Number of atoms: 9088 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1187, 9088 Classifications: {'peptide': 1187} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 99, 'TRANS': 1087} Chain breaks: 1 Chain: "K" Number of atoms: 8202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1061, 8202 Classifications: {'peptide': 1061} Link IDs: {'PTRANS': 86, 'TRANS': 974} Chain: "L" Number of atoms: 9088 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1187, 9088 Classifications: {'peptide': 1187} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 99, 'TRANS': 1087} Chain breaks: 1 Chain: "B" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 5 Unusual residues: {'PO4': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 14738 SG CYS C 119 98.846 98.372 96.805 1.00175.38 S ATOM 14759 SG CYS C 122 98.961 94.382 95.375 1.00182.60 S Time building chain proxies: 37.50, per 1000 atoms: 0.37 Number of scatterers: 101389 At special positions: 0 Unit cell: (340.48, 371.07, 246.05, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 558 16.00 P 1 15.00 O 18836 8.00 N 17442 7.00 C 64551 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS D 119 " - pdb=" SG CYS D 122 " distance=2.04 Simple disulfide: pdb=" SG CYS F 119 " - pdb=" SG CYS F 122 " distance=2.04 Simple disulfide: pdb=" SG CYS H 119 " - pdb=" SG CYS H 122 " distance=2.04 Simple disulfide: pdb=" SG CYS J 119 " - pdb=" SG CYS J 122 " distance=2.04 Simple disulfide: pdb=" SG CYS L 119 " - pdb=" SG CYS L 122 " 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: 30.75 Conformation dependent library (CDL) restraints added in 13.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN C1301 " pdb="ZN ZN C1301 " - pdb=" SG CYS C 119 " pdb="ZN ZN C1301 " - pdb=" NE2 HIS C 135 " pdb="ZN ZN C1301 " - pdb=" SG CYS C 122 " 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25054 Finding SS restraints... Secondary structure from input PDB file: 521 helices and 135 sheets defined 40.2% alpha, 8.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.13 Creating SS restraints... Processing helix chain 'A' and resid 2 through 8 Processing helix chain 'A' and resid 9 through 20 removed outlier: 3.620A pdb=" N ALA A 18 " --> pdb=" O GLN A 14 " (cutoff:3.500A) Processing helix chain 'A' and resid 26 through 40 removed outlier: 3.695A pdb=" N ALA A 34 " --> pdb=" O PHE A 30 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N HIS A 38 " --> pdb=" O ALA A 34 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL A 39 " --> pdb=" O SER A 35 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLN A 40 " --> pdb=" O THR A 36 " (cutoff:3.500A) Processing helix chain 'A' and resid 43 through 51 removed outlier: 3.895A pdb=" N LYS A 47 " --> pdb=" O SER A 43 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU A 49 " --> pdb=" O THR A 45 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASP A 50 " --> pdb=" O TYR A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 61 through 65 removed outlier: 3.867A pdb=" N ILE A 64 " --> pdb=" O PRO A 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 69 through 74 Processing helix chain 'A' and resid 78 through 80 No H-bonds generated for 'chain 'A' and resid 78 through 80' Processing helix chain 'A' and resid 100 through 104 Processing helix chain 'A' and resid 117 through 127 removed outlier: 4.161A pdb=" N THR A 125 " --> pdb=" O GLU A 121 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR A 126 " --> pdb=" O ASN A 122 " (cutoff:3.500A) Processing helix chain 'A' and resid 131 through 148 removed outlier: 3.657A pdb=" N PHE A 138 " --> pdb=" O CYS A 134 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA A 146 " --> pdb=" O ALA A 142 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 164 removed outlier: 3.502A pdb=" N GLY A 158 " --> pdb=" O ILE A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 182 through 185 Processing helix chain 'A' and resid 186 through 197 Processing helix chain 'A' and resid 229 through 248 removed outlier: 3.804A pdb=" N TYR A 233 " --> pdb=" O VAL A 229 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU A 244 " --> pdb=" O SER A 240 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N HIS A 246 " --> pdb=" O ALA A 242 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 268 removed outlier: 3.624A pdb=" N LEU A 256 " --> pdb=" O PRO A 252 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N THR A 257 " --> pdb=" O THR A 253 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N MET A 261 " --> pdb=" O THR A 257 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 278 removed outlier: 3.504A pdb=" N MET A 278 " --> pdb=" O THR A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 280 through 286 removed outlier: 3.603A pdb=" N ALA A 284 " --> pdb=" O SER A 280 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 312 Processing helix chain 'A' and resid 333 through 343 removed outlier: 3.615A pdb=" N GLU A 339 " --> pdb=" O VAL A 335 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N THR A 340 " --> pdb=" O PRO A 336 " (cutoff:3.500A) Processing helix chain 'A' and resid 346 through 358 removed outlier: 3.673A pdb=" N GLY A 350 " --> pdb=" O LEU A 346 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 376 removed outlier: 3.527A pdb=" N VAL A 368 " --> pdb=" O ASN A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 393 removed outlier: 3.525A pdb=" N VAL A 391 " --> pdb=" O PRO A 387 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARG A 393 " --> pdb=" O MET A 389 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 408 No H-bonds generated for 'chain 'A' and resid 406 through 408' Processing helix chain 'A' and resid 426 through 444 removed outlier: 3.917A pdb=" N HIS A 430 " --> pdb=" O GLY A 426 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA A 437 " --> pdb=" O ASP A 433 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ILE A 442 " --> pdb=" O ALA A 438 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA A 443 " --> pdb=" O ALA A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 450 through 465 removed outlier: 3.750A pdb=" N VAL A 462 " --> pdb=" O ARG A 458 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA A 464 " --> pdb=" O GLN A 460 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ARG A 465 " --> pdb=" O TYR A 461 " (cutoff:3.500A) Processing helix chain 'A' and resid 499 through 504 removed outlier: 3.778A pdb=" N ALA A 504 " --> pdb=" O ALA A 500 " (cutoff:3.500A) Processing helix chain 'A' and resid 508 through 513 removed outlier: 4.235A pdb=" N ALA A 513 " --> pdb=" O MET A 509 " (cutoff:3.500A) Processing helix chain 'A' and resid 538 through 543 Processing helix chain 'A' and resid 545 through 560 removed outlier: 3.521A pdb=" N ALA A 552 " --> pdb=" O HIS A 548 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N HIS A 558 " --> pdb=" O TYR A 554 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N MET A 559 " --> pdb=" O ILE A 555 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 580 Processing helix chain 'A' and resid 595 through 599 removed outlier: 3.972A pdb=" N ILE A 599 " --> pdb=" O ASP A 596 " (cutoff:3.500A) Processing helix chain 'A' and resid 603 through 616 removed outlier: 3.731A pdb=" N VAL A 607 " --> pdb=" O TYR A 603 " (cutoff:3.500A) Processing helix chain 'A' and resid 648 through 664 removed outlier: 4.012A pdb=" N VAL A 654 " --> pdb=" O LEU A 650 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASP A 659 " --> pdb=" O GLN A 655 " (cutoff:3.500A) Processing helix chain 'A' and resid 694 through 711 removed outlier: 3.528A pdb=" N SER A 702 " --> pdb=" O THR A 698 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N THR A 703 " --> pdb=" O ALA A 699 " (cutoff:3.500A) Processing helix chain 'A' and resid 712 through 717 Processing helix chain 'A' and resid 721 through 728 removed outlier: 3.758A pdb=" N ILE A 725 " --> pdb=" O SER A 721 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ASP A 728 " --> pdb=" O ARG A 724 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 770 removed outlier: 3.514A pdb=" N GLU A 761 " --> pdb=" O ASP A 757 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N CYS A 765 " --> pdb=" O GLU A 761 " (cutoff:3.500A) Processing helix chain 'A' and resid 771 through 773 No H-bonds generated for 'chain 'A' and resid 771 through 773' Processing helix chain 'A' and resid 821 through 837 removed outlier: 4.245A pdb=" N ASP A 825 " --> pdb=" O PRO A 821 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY A 829 " --> pdb=" O ASP A 825 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY A 834 " --> pdb=" O HIS A 830 " (cutoff:3.500A) Processing helix chain 'A' and resid 840 through 855 removed outlier: 3.684A pdb=" N TYR A 854 " --> pdb=" O ALA A 850 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N SER A 855 " --> pdb=" O PHE A 851 " (cutoff:3.500A) Processing helix chain 'A' and resid 875 through 881 Processing helix chain 'A' and resid 901 through 913 removed outlier: 3.748A pdb=" N SER A 908 " --> pdb=" O GLN A 904 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLY A 912 " --> pdb=" O SER A 908 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 923 Processing helix chain 'A' and resid 939 through 947 Processing helix chain 'A' and resid 948 through 958 Processing helix chain 'A' and resid 974 through 986 removed outlier: 4.296A pdb=" N THR A 978 " --> pdb=" O ILE A 974 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER A 979 " --> pdb=" O ASN A 975 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASP A 980 " --> pdb=" O GLN A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 988 through 1008 removed outlier: 3.550A pdb=" N LYS A 992 " --> pdb=" O ASP A 988 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N SER A1007 " --> pdb=" O GLU A1003 " (cutoff:3.500A) Processing helix chain 'A' and resid 1021 through 1030 removed outlier: 3.968A pdb=" N GLY A1025 " --> pdb=" O PHE A1021 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA A1029 " --> pdb=" O GLY A1025 " (cutoff:3.500A) Processing helix chain 'A' and resid 1038 through 1054 removed outlier: 3.537A pdb=" N ASN A1050 " --> pdb=" O PHE A1046 " (cutoff:3.500A) Processing helix chain 'A' and resid 1063 through 1068 Processing helix chain 'A' and resid 1096 through 1106 removed outlier: 3.648A pdb=" N LYS A1102 " --> pdb=" O ASP A1098 " (cutoff:3.500A) Processing helix chain 'A' and resid 1132 through 1145 removed outlier: 3.779A pdb=" N THR A1138 " --> pdb=" O ALA A1134 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ARG A1141 " --> pdb=" O ALA A1137 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU A1142 " --> pdb=" O THR A1138 " (cutoff:3.500A) Processing helix chain 'A' and resid 1148 through 1157 removed outlier: 3.916A pdb=" N PHE A1152 " --> pdb=" O PRO A1148 " (cutoff:3.500A) Processing helix chain 'A' and resid 1162 through 1171 removed outlier: 3.636A pdb=" N HIS A1167 " --> pdb=" O ASP A1163 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN A1168 " --> pdb=" O SER A1164 " (cutoff:3.500A) Processing helix chain 'A' and resid 1179 through 1185 removed outlier: 3.656A pdb=" N ALA A1184 " --> pdb=" O LEU A1180 " (cutoff:3.500A) Processing helix chain 'A' and resid 1186 through 1188 No H-bonds generated for 'chain 'A' and resid 1186 through 1188' Processing helix chain 'A' and resid 1192 through 1196 Processing helix chain 'A' and resid 1200 through 1207 Processing helix chain 'A' and resid 1217 through 1221 Processing helix chain 'A' and resid 1229 through 1242 Processing helix chain 'A' and resid 1259 through 1274 Processing helix chain 'B' and resid 18 through 24 removed outlier: 3.575A pdb=" N SER B 22 " --> pdb=" O ASN B 18 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL B 23 " --> pdb=" O PHE B 19 " (cutoff:3.500A) Processing helix chain 'B' and resid 25 through 29 Processing helix chain 'B' and resid 30 through 35 Processing helix chain 'B' and resid 42 through 52 removed outlier: 3.615A pdb=" N ASP B 50 " --> pdb=" O ARG B 46 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLU B 51 " --> pdb=" O ARG B 47 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 66 removed outlier: 3.648A pdb=" N LEU B 62 " --> pdb=" O ALA B 58 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLN B 63 " --> pdb=" O SER B 59 " (cutoff:3.500A) Processing helix chain 'B' and resid 219 through 223 removed outlier: 3.819A pdb=" N VAL B 223 " --> pdb=" O PRO B 220 " (cutoff:3.500A) Processing helix chain 'B' and resid 224 through 234 removed outlier: 3.635A pdb=" N ALA B 230 " --> pdb=" O PRO B 226 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU B 231 " --> pdb=" O GLN B 227 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS B 234 " --> pdb=" O ALA B 230 " (cutoff:3.500A) Processing helix chain 'B' and resid 240 through 245 Processing helix chain 'B' and resid 319 through 325 removed outlier: 3.522A pdb=" N LEU B 325 " --> pdb=" O LEU B 321 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 352 removed outlier: 3.570A pdb=" N LEU B 351 " --> pdb=" O LEU B 347 " (cutoff:3.500A) Processing helix chain 'B' and resid 413 through 425 removed outlier: 3.672A pdb=" N ILE B 417 " --> pdb=" O TYR B 413 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N LEU B 421 " --> pdb=" O ILE B 417 " (cutoff:3.500A) Proline residue: B 422 - end of helix Processing helix chain 'B' and resid 438 through 444 removed outlier: 3.961A pdb=" N LEU B 442 " --> pdb=" O ASP B 438 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N GLY B 443 " --> pdb=" O SER B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 449 through 460 removed outlier: 3.679A pdb=" N ASN B 460 " --> pdb=" O GLU B 456 " (cutoff:3.500A) Processing helix chain 'B' and resid 463 through 474 removed outlier: 3.605A pdb=" N ASP B 467 " --> pdb=" O PRO B 463 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL B 470 " --> pdb=" O LEU B 466 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ALA B 471 " --> pdb=" O ASP B 467 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU B 474 " --> pdb=" O VAL B 470 " (cutoff:3.500A) Processing helix chain 'B' and resid 484 through 507 removed outlier: 3.561A pdb=" N VAL B 488 " --> pdb=" O ALA B 484 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP B 490 " --> pdb=" O THR B 486 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ALA B 491 " --> pdb=" O THR B 487 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE B 499 " --> pdb=" O LEU B 495 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N THR B 501 " --> pdb=" O ARG B 497 " (cutoff:3.500A) Proline residue: B 502 - end of helix Processing helix chain 'B' and resid 507 through 513 Processing helix chain 'B' and resid 525 through 530 removed outlier: 3.675A pdb=" N ALA B 530 " --> pdb=" O GLU B 526 " (cutoff:3.500A) Processing helix chain 'B' and resid 547 through 552 Processing helix chain 'B' and resid 557 through 573 removed outlier: 3.619A pdb=" N LEU B 561 " --> pdb=" O GLY B 557 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N VAL B 563 " --> pdb=" O THR B 559 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU B 564 " --> pdb=" O ALA B 560 " (cutoff:3.500A) Processing helix chain 'B' and resid 581 through 589 removed outlier: 3.782A pdb=" N GLN B 587 " --> pdb=" O ARG B 583 " (cutoff:3.500A) Processing helix chain 'B' and resid 641 through 649 removed outlier: 4.203A pdb=" N ALA B 646 " --> pdb=" O ALA B 642 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N LEU B 647 " --> pdb=" O ALA B 643 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLU B 649 " --> pdb=" O THR B 645 " (cutoff:3.500A) Processing helix chain 'B' and resid 675 through 679 Processing helix chain 'C' and resid 128 through 141 removed outlier: 3.696A pdb=" N ARG C 137 " --> pdb=" O SER C 133 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N HIS C 140 " --> pdb=" O LEU C 136 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG C 141 " --> pdb=" O ARG C 137 " (cutoff:3.500A) Processing helix chain 'C' and resid 152 through 163 removed outlier: 3.722A pdb=" N ALA C 156 " --> pdb=" O MET C 152 " (cutoff:3.500A) Processing helix chain 'C' and resid 183 through 189 removed outlier: 3.761A pdb=" N VAL C 187 " --> pdb=" O LEU C 183 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA C 188 " --> pdb=" O ASP C 184 " (cutoff:3.500A) Processing helix chain 'C' and resid 211 through 215 Processing helix chain 'C' and resid 226 through 230 Processing helix chain 'C' and resid 271 through 275 removed outlier: 3.771A pdb=" N LYS C 275 " --> pdb=" O HIS C 272 " (cutoff:3.500A) Processing helix chain 'C' and resid 289 through 291 No H-bonds generated for 'chain 'C' and resid 289 through 291' Processing helix chain 'C' and resid 292 through 307 removed outlier: 3.609A pdb=" N SER C 307 " --> pdb=" O GLN C 303 " (cutoff:3.500A) Processing helix chain 'C' and resid 336 through 344 removed outlier: 3.681A pdb=" N LEU C 340 " --> pdb=" O ARG C 336 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA C 341 " --> pdb=" O PRO C 337 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N LEU C 342 " --> pdb=" O GLU C 338 " (cutoff:3.500A) Processing helix chain 'C' and resid 345 through 348 Processing helix chain 'C' and resid 354 through 361 Processing helix chain 'C' and resid 392 through 408 removed outlier: 3.756A pdb=" N LEU C 396 " --> pdb=" O ASP C 392 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N HIS C 397 " --> pdb=" O ALA C 393 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N SER C 408 " --> pdb=" O MET C 404 " (cutoff:3.500A) Processing helix chain 'C' and resid 412 through 424 removed outlier: 3.534A pdb=" N VAL C 417 " --> pdb=" O PRO C 413 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLN C 418 " --> pdb=" O THR C 414 " (cutoff:3.500A) Processing helix chain 'C' and resid 447 through 462 removed outlier: 3.525A pdb=" N ARG C 452 " --> pdb=" O SER C 448 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE C 462 " --> pdb=" O HIS C 458 " (cutoff:3.500A) Processing helix chain 'C' and resid 468 through 483 removed outlier: 3.570A pdb=" N LEU C 472 " --> pdb=" O ALA C 468 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU C 474 " --> pdb=" O LEU C 470 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU C 476 " --> pdb=" O LEU C 472 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEU C 479 " --> pdb=" O ALA C 475 " (cutoff:3.500A) Processing helix chain 'C' and resid 490 through 498 Processing helix chain 'C' and resid 511 through 516 removed outlier: 3.561A pdb=" N LEU C 515 " --> pdb=" O ILE C 511 " (cutoff:3.500A) Processing helix chain 'C' and resid 525 through 534 removed outlier: 4.000A pdb=" N TRP C 529 " --> pdb=" O TYR C 525 " (cutoff:3.500A) Processing helix chain 'C' and resid 547 through 550 Processing helix chain 'C' and resid 559 through 572 removed outlier: 3.603A pdb=" N MET C 563 " --> pdb=" O HIS C 559 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N CYS C 566 " --> pdb=" O SER C 562 " (cutoff:3.500A) Processing helix chain 'C' and resid 580 through 593 removed outlier: 3.902A pdb=" N LEU C 589 " --> pdb=" O VAL C 585 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU C 592 " --> pdb=" O ALA C 588 " (cutoff:3.500A) Processing helix chain 'C' and resid 617 through 621 removed outlier: 3.525A pdb=" N TRP C 621 " --> pdb=" O PRO C 618 " (cutoff:3.500A) Processing helix chain 'C' and resid 622 through 627 Processing helix chain 'C' and resid 628 through 631 Processing helix chain 'C' and resid 636 through 650 removed outlier: 3.550A pdb=" N ALA C 641 " --> pdb=" O PRO C 637 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N PHE C 642 " --> pdb=" O LEU C 638 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA C 648 " --> pdb=" O GLU C 644 " (cutoff:3.500A) Processing helix chain 'C' and resid 695 through 713 removed outlier: 4.014A pdb=" N ARG C 710 " --> pdb=" O ALA C 706 " (cutoff:3.500A) Processing helix chain 'C' and resid 715 through 721 removed outlier: 3.920A pdb=" N THR C 720 " --> pdb=" O ASN C 716 " (cutoff:3.500A) Processing helix chain 'C' and resid 722 through 738 removed outlier: 3.566A pdb=" N THR C 728 " --> pdb=" O LEU C 724 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N MET C 729 " --> pdb=" O THR C 725 " (cutoff:3.500A) Processing helix chain 'C' and resid 742 through 749 removed outlier: 3.655A pdb=" N GLN C 748 " --> pdb=" O PRO C 744 " (cutoff:3.500A) Processing helix chain 'C' and resid 750 through 758 removed outlier: 3.585A pdb=" N GLU C 754 " --> pdb=" O MET C 750 " (cutoff:3.500A) Processing helix chain 'C' and resid 799 through 804 removed outlier: 3.670A pdb=" N THR C 803 " --> pdb=" O ASP C 799 " (cutoff:3.500A) Processing helix chain 'C' and resid 814 through 824 removed outlier: 3.547A pdb=" N ILE C 818 " --> pdb=" O ASP C 814 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N VAL C 820 " --> pdb=" O ALA C 816 " (cutoff:3.500A) Processing helix chain 'C' and resid 832 through 841 Processing helix chain 'C' and resid 842 through 845 removed outlier: 3.591A pdb=" N PHE C 845 " --> pdb=" O ALA C 842 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 842 through 845' Processing helix chain 'C' and resid 847 through 850 removed outlier: 4.261A pdb=" N MET C 850 " --> pdb=" O SER C 847 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 847 through 850' Processing helix chain 'C' and resid 851 through 875 removed outlier: 3.614A pdb=" N GLN C 855 " --> pdb=" O PHE C 851 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE C 859 " --> pdb=" O GLN C 855 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N CYS C 866 " --> pdb=" O GLU C 862 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS C 874 " --> pdb=" O ALA C 870 " (cutoff:3.500A) Processing helix chain 'C' and resid 894 through 913 removed outlier: 3.675A pdb=" N THR C 911 " --> pdb=" O ASP C 907 " (cutoff:3.500A) Processing helix chain 'C' and resid 956 through 971 removed outlier: 3.522A pdb=" N MET C 969 " --> pdb=" O GLU C 965 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA C 970 " --> pdb=" O SER C 966 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU C 971 " --> pdb=" O THR C 967 " (cutoff:3.500A) Processing helix chain 'C' and resid 972 through 975 Processing helix chain 'C' and resid 1049 through 1055 removed outlier: 3.666A pdb=" N VAL C1054 " --> pdb=" O ASP C1050 " (cutoff:3.500A) Processing helix chain 'C' and resid 1055 through 1063 Processing helix chain 'C' and resid 1063 through 1069 Processing helix chain 'C' and resid 1096 through 1105 removed outlier: 3.870A pdb=" N GLU C1102 " --> pdb=" O PRO C1098 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N TRP C1103 " --> pdb=" O ILE C1099 " (cutoff:3.500A) Processing helix chain 'C' and resid 1169 through 1174 Processing helix chain 'D' and resid 38 through 51 removed outlier: 3.564A pdb=" N ALA D 44 " --> pdb=" O ASN D 40 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASP D 45 " --> pdb=" O GLN D 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 59 through 63 removed outlier: 3.587A pdb=" N VAL D 63 " --> pdb=" O PRO D 60 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 94 removed outlier: 3.920A pdb=" N ALA D 89 " --> pdb=" O ASP D 85 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL D 90 " --> pdb=" O SER D 86 " (cutoff:3.500A) Processing helix chain 'D' and resid 128 through 139 removed outlier: 3.737A pdb=" N HIS D 135 " --> pdb=" O ALA D 131 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG D 137 " --> pdb=" O SER D 133 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N SER D 138 " --> pdb=" O GLU D 134 " (cutoff:3.500A) Processing helix chain 'D' and resid 270 through 274 removed outlier: 3.943A pdb=" N ALA D 273 " --> pdb=" O SER D 270 " (cutoff:3.500A) Processing helix chain 'D' and resid 292 through 307 removed outlier: 3.659A pdb=" N LEU D 299 " --> pdb=" O SER D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 338 through 344 removed outlier: 4.034A pdb=" N LEU D 342 " --> pdb=" O GLU D 338 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR D 344 " --> pdb=" O LEU D 340 " (cutoff:3.500A) Processing helix chain 'D' and resid 354 through 361 removed outlier: 3.687A pdb=" N PHE D 359 " --> pdb=" O LYS D 355 " (cutoff:3.500A) Processing helix chain 'D' and resid 392 through 409 Processing helix chain 'D' and resid 412 through 414 No H-bonds generated for 'chain 'D' and resid 412 through 414' Processing helix chain 'D' and resid 415 through 423 Processing helix chain 'D' and resid 447 through 462 Processing helix chain 'D' and resid 465 through 469 Processing helix chain 'D' and resid 470 through 484 removed outlier: 4.291A pdb=" N LEU D 476 " --> pdb=" O LEU D 472 " (cutoff:3.500A) Processing helix chain 'D' and resid 490 through 500 removed outlier: 3.856A pdb=" N THR D 499 " --> pdb=" O ASN D 495 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ILE D 500 " --> pdb=" O ALA D 496 " (cutoff:3.500A) Processing helix chain 'D' and resid 507 through 518 removed outlier: 5.957A pdb=" N GLU D 513 " --> pdb=" O SER D 509 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ILE D 514 " --> pdb=" O PRO D 510 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG D 516 " --> pdb=" O SER D 512 " (cutoff:3.500A) Processing helix chain 'D' and resid 525 through 537 removed outlier: 3.813A pdb=" N TRP D 529 " --> pdb=" O TYR D 525 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N TRP D 535 " --> pdb=" O CYS D 531 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ALA D 536 " --> pdb=" O ILE D 532 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N TYR D 537 " --> pdb=" O ALA D 533 " (cutoff:3.500A) Processing helix chain 'D' and resid 559 through 572 removed outlier: 3.539A pdb=" N MET D 563 " --> pdb=" O HIS D 559 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU D 569 " --> pdb=" O LYS D 565 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU D 571 " --> pdb=" O LEU D 567 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA D 572 " --> pdb=" O PHE D 568 " (cutoff:3.500A) Processing helix chain 'D' and resid 580 through 593 removed outlier: 3.614A pdb=" N LEU D 589 " --> pdb=" O VAL D 585 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU D 592 " --> pdb=" O ALA D 588 " (cutoff:3.500A) Processing helix chain 'D' and resid 617 through 621 removed outlier: 3.667A pdb=" N TRP D 621 " --> pdb=" O PRO D 618 " (cutoff:3.500A) Processing helix chain 'D' and resid 622 through 627 Processing helix chain 'D' and resid 628 through 631 Processing helix chain 'D' and resid 636 through 650 Processing helix chain 'D' and resid 689 through 693 removed outlier: 3.771A pdb=" N TYR D 693 " --> pdb=" O ALA D 690 " (cutoff:3.500A) Processing helix chain 'D' and resid 695 through 713 removed outlier: 3.722A pdb=" N ALA D 706 " --> pdb=" O SER D 702 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ARG D 710 " --> pdb=" O ALA D 706 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL D 712 " --> pdb=" O PHE D 708 " (cutoff:3.500A) Processing helix chain 'D' and resid 714 through 718 removed outlier: 3.703A pdb=" N MET D 717 " --> pdb=" O SER D 714 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N THR D 718 " --> pdb=" O VAL D 715 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 714 through 718' Processing helix chain 'D' and resid 722 through 739 removed outlier: 3.610A pdb=" N GLN D 738 " --> pdb=" O THR D 734 " (cutoff:3.500A) Processing helix chain 'D' and resid 742 through 749 Processing helix chain 'D' and resid 751 through 759 removed outlier: 4.117A pdb=" N VAL D 757 " --> pdb=" O THR D 753 " (cutoff:3.500A) Processing helix chain 'D' and resid 789 through 793 removed outlier: 3.504A pdb=" N ARG D 793 " --> pdb=" O PRO D 790 " (cutoff:3.500A) Processing helix chain 'D' and resid 799 through 803 removed outlier: 3.609A pdb=" N ALA D 802 " --> pdb=" O ASP D 799 " (cutoff:3.500A) Processing helix chain 'D' and resid 814 through 824 removed outlier: 3.896A pdb=" N ALA D 821 " --> pdb=" O ALA D 817 " (cutoff:3.500A) Processing helix chain 'D' and resid 832 through 847 Proline residue: D 843 - end of helix removed outlier: 3.881A pdb=" N ALA D 846 " --> pdb=" O ALA D 842 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER D 847 " --> pdb=" O PRO D 843 " (cutoff:3.500A) Processing helix chain 'D' and resid 848 through 875 removed outlier: 4.098A pdb=" N ASN D 854 " --> pdb=" O MET D 850 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE D 859 " --> pdb=" O GLN D 855 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA D 867 " --> pdb=" O ALA D 863 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL D 871 " --> pdb=" O ALA D 867 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N CYS D 874 " --> pdb=" O ALA D 870 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN D 875 " --> pdb=" O VAL D 871 " (cutoff:3.500A) Processing helix chain 'D' and resid 884 through 888 removed outlier: 4.218A pdb=" N ALA D 887 " --> pdb=" O PRO D 884 " (cutoff:3.500A) Processing helix chain 'D' and resid 894 through 913 removed outlier: 4.253A pdb=" N GLU D 900 " --> pdb=" O ALA D 896 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE D 901 " --> pdb=" O ALA D 897 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA D 904 " --> pdb=" O GLU D 900 " (cutoff:3.500A) Processing helix chain 'D' and resid 921 through 926 removed outlier: 3.943A pdb=" N TYR D 926 " --> pdb=" O GLY D 922 " (cutoff:3.500A) Processing helix chain 'D' and resid 956 through 969 Processing helix chain 'D' and resid 970 through 975 removed outlier: 5.926A pdb=" N ASN D 973 " --> pdb=" O ALA D 970 " (cutoff:3.500A) Processing helix chain 'D' and resid 1015 through 1018 removed outlier: 3.873A pdb=" N GLY D1018 " --> pdb=" O GLY D1015 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1015 through 1018' Processing helix chain 'D' and resid 1049 through 1053 Processing helix chain 'D' and resid 1055 through 1062 Processing helix chain 'D' and resid 1064 through 1069 removed outlier: 3.592A pdb=" N ALA D1069 " --> pdb=" O PRO D1065 " (cutoff:3.500A) Processing helix chain 'D' and resid 1096 through 1106 removed outlier: 3.837A pdb=" N TRP D1103 " --> pdb=" O ILE D1099 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LYS D1106 " --> pdb=" O GLU D1102 " (cutoff:3.500A) Processing helix chain 'D' and resid 1142 through 1144 No H-bonds generated for 'chain 'D' and resid 1142 through 1144' Processing helix chain 'D' and resid 1169 through 1174 Processing helix chain 'E' and resid 149 through 154 Processing helix chain 'E' and resid 155 through 171 Processing helix chain 'E' and resid 175 through 184 Processing helix chain 'E' and resid 225 through 230 removed outlier: 3.795A pdb=" N MET E 228 " --> pdb=" O PHE E 225 " (cutoff:3.500A) Processing helix chain 'E' and resid 289 through 291 No H-bonds generated for 'chain 'E' and resid 289 through 291' Processing helix chain 'E' and resid 292 through 307 Processing helix chain 'E' and resid 339 through 344 removed outlier: 3.560A pdb=" N TYR E 344 " --> pdb=" O LEU E 340 " (cutoff:3.500A) Processing helix chain 'E' and resid 354 through 361 removed outlier: 3.664A pdb=" N PHE E 359 " --> pdb=" O LYS E 355 " (cutoff:3.500A) Processing helix chain 'E' and resid 392 through 408 removed outlier: 4.087A pdb=" N MET E 404 " --> pdb=" O GLU E 400 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER E 408 " --> pdb=" O MET E 404 " (cutoff:3.500A) Processing helix chain 'E' and resid 412 through 423 removed outlier: 4.075A pdb=" N GLN E 418 " --> pdb=" O THR E 414 " (cutoff:3.500A) Processing helix chain 'E' and resid 447 through 462 Processing helix chain 'E' and resid 465 through 483 removed outlier: 3.785A pdb=" N ALA E 469 " --> pdb=" O ASN E 465 " (cutoff:3.500A) Proline residue: E 471 - end of helix removed outlier: 3.588A pdb=" N LEU E 479 " --> pdb=" O ALA E 475 " (cutoff:3.500A) Processing helix chain 'E' and resid 489 through 499 removed outlier: 4.389A pdb=" N LEU E 493 " --> pdb=" O ASP E 489 " (cutoff:3.500A) Processing helix chain 'E' and resid 509 through 515 removed outlier: 3.857A pdb=" N LEU E 515 " --> pdb=" O ILE E 511 " (cutoff:3.500A) Processing helix chain 'E' and resid 526 through 533 Processing helix chain 'E' and resid 534 through 537 Processing helix chain 'E' and resid 559 through 572 removed outlier: 3.634A pdb=" N MET E 563 " --> pdb=" O HIS E 559 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TRP E 564 " --> pdb=" O LEU E 560 " (cutoff:3.500A) Processing helix chain 'E' and resid 580 through 593 removed outlier: 3.583A pdb=" N LEU E 589 " --> pdb=" O VAL E 585 " (cutoff:3.500A) Processing helix chain 'E' and resid 617 through 621 removed outlier: 3.530A pdb=" N TRP E 621 " --> pdb=" O PRO E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 622 through 627 Processing helix chain 'E' and resid 628 through 631 Processing helix chain 'E' and resid 636 through 650 removed outlier: 3.676A pdb=" N ARG E 640 " --> pdb=" O ALA E 636 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA E 641 " --> pdb=" O PRO E 637 " (cutoff:3.500A) Processing helix chain 'E' and resid 695 through 713 removed outlier: 3.649A pdb=" N ALA E 706 " --> pdb=" O SER E 702 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG E 710 " --> pdb=" O ALA E 706 " (cutoff:3.500A) Processing helix chain 'E' and resid 714 through 719 removed outlier: 3.939A pdb=" N ALA E 719 " --> pdb=" O VAL E 715 " (cutoff:3.500A) Processing helix chain 'E' and resid 722 through 738 removed outlier: 3.741A pdb=" N ARG E 727 " --> pdb=" O ASP E 723 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N THR E 728 " --> pdb=" O LEU E 724 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N MET E 729 " --> pdb=" O THR E 725 " (cutoff:3.500A) Processing helix chain 'E' and resid 742 through 749 removed outlier: 4.105A pdb=" N GLN E 748 " --> pdb=" O PRO E 744 " (cutoff:3.500A) Processing helix chain 'E' and resid 750 through 760 removed outlier: 3.681A pdb=" N SER E 760 " --> pdb=" O SER E 756 " (cutoff:3.500A) Processing helix chain 'E' and resid 814 through 823 removed outlier: 4.008A pdb=" N VAL E 820 " --> pdb=" O ALA E 816 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA E 821 " --> pdb=" O ALA E 817 " (cutoff:3.500A) Processing helix chain 'E' and resid 832 through 841 Processing helix chain 'E' and resid 842 through 845 removed outlier: 3.568A pdb=" N PHE E 845 " --> pdb=" O ALA E 842 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 842 through 845' Processing helix chain 'E' and resid 853 through 875 removed outlier: 3.813A pdb=" N VAL E 858 " --> pdb=" O ASN E 854 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE E 859 " --> pdb=" O GLN E 855 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N CYS E 874 " --> pdb=" O ALA E 870 " (cutoff:3.500A) Processing helix chain 'E' and resid 894 through 914 removed outlier: 3.985A pdb=" N ALA E 904 " --> pdb=" O GLU E 900 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ALA E 912 " --> pdb=" O ALA E 908 " (cutoff:3.500A) Processing helix chain 'E' and resid 921 through 925 removed outlier: 3.519A pdb=" N ALA E 924 " --> pdb=" O ASP E 921 " (cutoff:3.500A) Processing helix chain 'E' and resid 956 through 971 removed outlier: 3.649A pdb=" N MET E 969 " --> pdb=" O GLU E 965 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ALA E 970 " --> pdb=" O SER E 966 " (cutoff:3.500A) Processing helix chain 'E' and resid 972 through 975 Processing helix chain 'E' and resid 1049 through 1055 removed outlier: 3.750A pdb=" N VAL E1054 " --> pdb=" O ASP E1050 " (cutoff:3.500A) Processing helix chain 'E' and resid 1055 through 1069 removed outlier: 3.869A pdb=" N ASP E1061 " --> pdb=" O ALA E1057 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N TRP E1064 " --> pdb=" O ARG E1060 " (cutoff:3.500A) Proline residue: E1065 - end of helix Processing helix chain 'E' and resid 1096 through 1106 removed outlier: 3.934A pdb=" N GLU E1102 " --> pdb=" O PRO E1098 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TRP E1103 " --> pdb=" O ILE E1099 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS E1106 " --> pdb=" O GLU E1102 " (cutoff:3.500A) Processing helix chain 'E' and resid 1165 through 1168 Processing helix chain 'E' and resid 1169 through 1174 Processing helix chain 'F' and resid 38 through 51 Processing helix chain 'F' and resid 59 through 63 removed outlier: 3.578A pdb=" N ALA F 62 " --> pdb=" O GLY F 59 " (cutoff:3.500A) Processing helix chain 'F' and resid 83 through 94 removed outlier: 3.737A pdb=" N ALA F 89 " --> pdb=" O ASP F 85 " (cutoff:3.500A) Processing helix chain 'F' and resid 129 through 139 removed outlier: 3.631A pdb=" N GLU F 134 " --> pdb=" O SER F 130 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N HIS F 135 " --> pdb=" O ALA F 131 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LEU F 136 " --> pdb=" O LEU F 132 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARG F 137 " --> pdb=" O SER F 133 " (cutoff:3.500A) Processing helix chain 'F' and resid 271 through 275 removed outlier: 3.751A pdb=" N LYS F 275 " --> pdb=" O HIS F 272 " (cutoff:3.500A) Processing helix chain 'F' and resid 292 through 308 removed outlier: 3.669A pdb=" N GLN F 303 " --> pdb=" O LEU F 299 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN F 308 " --> pdb=" O PHE F 304 " (cutoff:3.500A) Processing helix chain 'F' and resid 337 through 344 removed outlier: 4.141A pdb=" N ALA F 341 " --> pdb=" O PRO F 337 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU F 342 " --> pdb=" O GLU F 338 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR F 344 " --> pdb=" O LEU F 340 " (cutoff:3.500A) Processing helix chain 'F' and resid 354 through 361 removed outlier: 3.619A pdb=" N PHE F 359 " --> pdb=" O LYS F 355 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 409 Processing helix chain 'F' and resid 412 through 414 No H-bonds generated for 'chain 'F' and resid 412 through 414' Processing helix chain 'F' and resid 415 through 424 Processing helix chain 'F' and resid 447 through 462 removed outlier: 3.560A pdb=" N ARG F 452 " --> pdb=" O SER F 448 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU F 453 " --> pdb=" O GLU F 449 " (cutoff:3.500A) Processing helix chain 'F' and resid 465 through 484 removed outlier: 3.981A pdb=" N ALA F 469 " --> pdb=" O ASN F 465 " (cutoff:3.500A) Proline residue: F 471 - end of helix removed outlier: 3.520A pdb=" N VAL F 483 " --> pdb=" O LEU F 479 " (cutoff:3.500A) Processing helix chain 'F' and resid 490 through 499 removed outlier: 3.993A pdb=" N THR F 499 " --> pdb=" O ASN F 495 " (cutoff:3.500A) Processing helix chain 'F' and resid 508 through 516 removed outlier: 3.929A pdb=" N SER F 512 " --> pdb=" O ILE F 508 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE F 514 " --> pdb=" O PRO F 510 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ARG F 516 " --> pdb=" O SER F 512 " (cutoff:3.500A) Processing helix chain 'F' and resid 525 through 537 removed outlier: 4.066A pdb=" N TRP F 529 " --> pdb=" O TYR F 525 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N TRP F 535 " --> pdb=" O CYS F 531 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALA F 536 " --> pdb=" O ILE F 532 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR F 537 " --> pdb=" O ALA F 533 " (cutoff:3.500A) Processing helix chain 'F' and resid 546 through 550 removed outlier: 3.726A pdb=" N PHE F 550 " --> pdb=" O GLU F 547 " (cutoff:3.500A) Processing helix chain 'F' and resid 559 through 572 removed outlier: 3.550A pdb=" N MET F 563 " --> pdb=" O HIS F 559 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TRP F 564 " --> pdb=" O LEU F 560 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU F 569 " --> pdb=" O LYS F 565 " (cutoff:3.500A) Processing helix chain 'F' and resid 580 through 593 removed outlier: 3.572A pdb=" N LEU F 589 " --> pdb=" O VAL F 585 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU F 592 " --> pdb=" O ALA F 588 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU F 593 " --> pdb=" O LEU F 589 " (cutoff:3.500A) Processing helix chain 'F' and resid 617 through 621 removed outlier: 3.613A pdb=" N TRP F 621 " --> pdb=" O PRO F 618 " (cutoff:3.500A) Processing helix chain 'F' and resid 622 through 627 Processing helix chain 'F' and resid 636 through 650 removed outlier: 3.563A pdb=" N ALA F 641 " --> pdb=" O PRO F 637 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N TRP F 650 " --> pdb=" O ILE F 646 " (cutoff:3.500A) Processing helix chain 'F' and resid 695 through 713 removed outlier: 3.637A pdb=" N THR F 703 " --> pdb=" O ASN F 699 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ALA F 706 " --> pdb=" O SER F 702 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG F 710 " --> pdb=" O ALA F 706 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL F 712 " --> pdb=" O PHE F 708 " (cutoff:3.500A) Processing helix chain 'F' and resid 716 through 720 removed outlier: 4.151A pdb=" N ALA F 719 " --> pdb=" O ASN F 716 " (cutoff:3.500A) Processing helix chain 'F' and resid 722 through 737 removed outlier: 3.585A pdb=" N GLY F 731 " --> pdb=" O ARG F 727 " (cutoff:3.500A) Processing helix chain 'F' and resid 742 through 750 Processing helix chain 'F' and resid 751 through 759 removed outlier: 4.295A pdb=" N VAL F 757 " --> pdb=" O THR F 753 " (cutoff:3.500A) Processing helix chain 'F' and resid 789 through 793 removed outlier: 3.700A pdb=" N ARG F 793 " --> pdb=" O PRO F 790 " (cutoff:3.500A) Processing helix chain 'F' and resid 799 through 804 Processing helix chain 'F' and resid 814 through 824 Processing helix chain 'F' and resid 832 through 841 removed outlier: 3.626A pdb=" N GLY F 838 " --> pdb=" O SER F 834 " (cutoff:3.500A) Processing helix chain 'F' and resid 841 through 847 removed outlier: 3.891A pdb=" N ALA F 846 " --> pdb=" O ALA F 842 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER F 847 " --> pdb=" O PRO F 843 " (cutoff:3.500A) Processing helix chain 'F' and resid 848 through 874 removed outlier: 3.811A pdb=" N ASN F 854 " --> pdb=" O MET F 850 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N VAL F 858 " --> pdb=" O ASN F 854 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE F 859 " --> pdb=" O GLN F 855 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N CYS F 866 " --> pdb=" O GLU F 862 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N CYS F 874 " --> pdb=" O ALA F 870 " (cutoff:3.500A) Processing helix chain 'F' and resid 884 through 888 removed outlier: 4.388A pdb=" N ALA F 887 " --> pdb=" O PRO F 884 " (cutoff:3.500A) Processing helix chain 'F' and resid 894 through 913 removed outlier: 3.731A pdb=" N GLU F 900 " --> pdb=" O ALA F 896 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE F 901 " --> pdb=" O ALA F 897 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN F 906 " --> pdb=" O MET F 902 " (cutoff:3.500A) Processing helix chain 'F' and resid 921 through 926 removed outlier: 3.899A pdb=" N TYR F 926 " --> pdb=" O GLY F 922 " (cutoff:3.500A) Processing helix chain 'F' and resid 956 through 969 removed outlier: 3.788A pdb=" N GLN F 963 " --> pdb=" O ARG F 959 " (cutoff:3.500A) Processing helix chain 'F' and resid 1015 through 1018 removed outlier: 3.874A pdb=" N GLY F1018 " --> pdb=" O GLY F1015 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1015 through 1018' Processing helix chain 'F' and resid 1049 through 1053 removed outlier: 3.591A pdb=" N GLN F1053 " --> pdb=" O SER F1049 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1049 through 1053' Processing helix chain 'F' and resid 1055 through 1063 Processing helix chain 'F' and resid 1063 through 1069 Processing helix chain 'F' and resid 1096 through 1106 removed outlier: 3.572A pdb=" N LEU F1100 " --> pdb=" O GLU F1096 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LYS F1106 " --> pdb=" O GLU F1102 " (cutoff:3.500A) Processing helix chain 'F' and resid 1142 through 1144 No H-bonds generated for 'chain 'F' and resid 1142 through 1144' Processing helix chain 'F' and resid 1165 through 1168 Processing helix chain 'F' and resid 1169 through 1174 Processing helix chain 'G' and resid 152 through 168 removed outlier: 3.670A pdb=" N ALA G 156 " --> pdb=" O MET G 152 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG G 158 " --> pdb=" O ASN G 154 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER G 159 " --> pdb=" O ASN G 155 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N PHE G 160 " --> pdb=" O ALA G 156 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU G 161 " --> pdb=" O ILE G 157 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR G 162 " --> pdb=" O ARG G 158 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ILE G 167 " --> pdb=" O ALA G 163 " (cutoff:3.500A) Processing helix chain 'G' and resid 177 through 185 removed outlier: 3.522A pdb=" N SER G 185 " --> pdb=" O ALA G 181 " (cutoff:3.500A) Processing helix chain 'G' and resid 226 through 230 Processing helix chain 'G' and resid 289 through 291 No H-bonds generated for 'chain 'G' and resid 289 through 291' Processing helix chain 'G' and resid 292 through 308 removed outlier: 3.629A pdb=" N ASN G 308 " --> pdb=" O PHE G 304 " (cutoff:3.500A) Processing helix chain 'G' and resid 338 through 344 removed outlier: 3.784A pdb=" N LEU G 342 " --> pdb=" O GLU G 338 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N TYR G 344 " --> pdb=" O LEU G 340 " (cutoff:3.500A) Processing helix chain 'G' and resid 345 through 348 Processing helix chain 'G' and resid 354 through 361 Processing helix chain 'G' and resid 392 through 409 removed outlier: 3.546A pdb=" N MET G 409 " --> pdb=" O LEU G 405 " (cutoff:3.500A) Processing helix chain 'G' and resid 412 through 424 removed outlier: 4.389A pdb=" N GLN G 418 " --> pdb=" O THR G 414 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ILE G 419 " --> pdb=" O GLN G 415 " (cutoff:3.500A) Processing helix chain 'G' and resid 447 through 462 Processing helix chain 'G' and resid 465 through 483 removed outlier: 3.993A pdb=" N ALA G 469 " --> pdb=" O ASN G 465 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU G 470 " --> pdb=" O THR G 466 " (cutoff:3.500A) Proline residue: G 471 - end of helix removed outlier: 3.596A pdb=" N LEU G 476 " --> pdb=" O LEU G 472 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N SER G 482 " --> pdb=" O THR G 478 " (cutoff:3.500A) Processing helix chain 'G' and resid 490 through 498 removed outlier: 3.577A pdb=" N THR G 494 " --> pdb=" O PRO G 490 " (cutoff:3.500A) Processing helix chain 'G' and resid 509 through 517 Processing helix chain 'G' and resid 525 through 534 removed outlier: 4.140A pdb=" N TRP G 529 " --> pdb=" O TYR G 525 " (cutoff:3.500A) Processing helix chain 'G' and resid 547 through 550 removed outlier: 3.571A pdb=" N PHE G 550 " --> pdb=" O GLU G 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 547 through 550' Processing helix chain 'G' and resid 559 through 572 removed outlier: 3.672A pdb=" N MET G 563 " --> pdb=" O HIS G 559 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) Processing helix chain 'G' and resid 580 through 593 removed outlier: 3.705A pdb=" N LEU G 589 " --> pdb=" O VAL G 585 " (cutoff:3.500A) Processing helix chain 'G' and resid 611 through 615 Processing helix chain 'G' and resid 617 through 621 removed outlier: 3.619A pdb=" N VAL G 620 " --> pdb=" O HIS G 617 " (cutoff:3.500A) Processing helix chain 'G' and resid 622 through 627 Processing helix chain 'G' and resid 636 through 650 removed outlier: 3.606A pdb=" N ARG G 640 " --> pdb=" O ALA G 636 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ALA G 641 " --> pdb=" O PRO G 637 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE G 642 " --> pdb=" O LEU G 638 " (cutoff:3.500A) Processing helix chain 'G' and resid 695 through 713 removed outlier: 3.521A pdb=" N THR G 703 " --> pdb=" O ASN G 699 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ALA G 706 " --> pdb=" O SER G 702 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG G 710 " --> pdb=" O ALA G 706 " (cutoff:3.500A) Processing helix chain 'G' and resid 714 through 719 removed outlier: 3.627A pdb=" N ALA G 719 " --> pdb=" O VAL G 715 " (cutoff:3.500A) Processing helix chain 'G' and resid 722 through 738 removed outlier: 3.611A pdb=" N THR G 728 " --> pdb=" O LEU G 724 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET G 729 " --> pdb=" O THR G 725 " (cutoff:3.500A) Processing helix chain 'G' and resid 742 through 749 removed outlier: 3.645A pdb=" N GLN G 748 " --> pdb=" O PRO G 744 " (cutoff:3.500A) Processing helix chain 'G' and resid 750 through 762 removed outlier: 3.502A pdb=" N GLU G 754 " --> pdb=" O MET G 750 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N SER G 760 " --> pdb=" O SER G 756 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL G 761 " --> pdb=" O VAL G 757 " (cutoff:3.500A) Processing helix chain 'G' and resid 775 through 778 removed outlier: 3.602A pdb=" N ASP G 778 " --> pdb=" O VAL G 775 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 775 through 778' Processing helix chain 'G' and resid 799 through 804 removed outlier: 3.648A pdb=" N THR G 803 " --> pdb=" O ASP G 799 " (cutoff:3.500A) Processing helix chain 'G' and resid 814 through 824 removed outlier: 3.565A pdb=" N ILE G 818 " --> pdb=" O ASP G 814 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL G 820 " --> pdb=" O ALA G 816 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA G 821 " --> pdb=" O ALA G 817 " (cutoff:3.500A) Processing helix chain 'G' and resid 832 through 841 Processing helix chain 'G' and resid 841 through 847 removed outlier: 3.690A pdb=" N PHE G 845 " --> pdb=" O PHE G 841 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ALA G 846 " --> pdb=" O ALA G 842 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N SER G 847 " --> pdb=" O PRO G 843 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 841 through 847' Processing helix chain 'G' and resid 848 through 850 No H-bonds generated for 'chain 'G' and resid 848 through 850' Processing helix chain 'G' and resid 851 through 875 removed outlier: 4.318A pdb=" N VAL G 858 " --> pdb=" O ASN G 854 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N CYS G 866 " --> pdb=" O GLU G 862 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N CYS G 874 " --> pdb=" O ALA G 870 " (cutoff:3.500A) Processing helix chain 'G' and resid 894 through 913 Processing helix chain 'G' and resid 956 through 971 removed outlier: 3.598A pdb=" N GLN G 963 " --> pdb=" O ARG G 959 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N MET G 969 " --> pdb=" O GLU G 965 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ALA G 970 " --> pdb=" O SER G 966 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU G 971 " --> pdb=" O THR G 967 " (cutoff:3.500A) Processing helix chain 'G' and resid 972 through 975 Processing helix chain 'G' and resid 1049 through 1053 Processing helix chain 'G' and resid 1055 through 1069 removed outlier: 4.882A pdb=" N TRP G1064 " --> pdb=" O ARG G1060 " (cutoff:3.500A) Proline residue: G1065 - end of helix Processing helix chain 'G' and resid 1096 through 1106 removed outlier: 3.666A pdb=" N GLU G1102 " --> pdb=" O PRO G1098 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N TRP G1103 " --> pdb=" O ILE G1099 " (cutoff:3.500A) Processing helix chain 'G' and resid 1169 through 1174 removed outlier: 3.567A pdb=" N VAL G1173 " --> pdb=" O TRP G1169 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASP G1174 " --> pdb=" O PRO G1170 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1169 through 1174' Processing helix chain 'H' and resid 42 through 52 removed outlier: 3.541A pdb=" N GLN H 48 " --> pdb=" O ALA H 44 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLN H 49 " --> pdb=" O ASP H 45 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY H 52 " --> pdb=" O GLN H 48 " (cutoff:3.500A) Processing helix chain 'H' and resid 59 through 63 removed outlier: 3.501A pdb=" N VAL H 63 " --> pdb=" O PRO H 60 " (cutoff:3.500A) Processing helix chain 'H' and resid 82 through 94 removed outlier: 3.981A pdb=" N ALA H 88 " --> pdb=" O SER H 84 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA H 93 " --> pdb=" O ALA H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 134 Processing helix chain 'H' and resid 134 through 139 Processing helix chain 'H' and resid 292 through 307 Processing helix chain 'H' and resid 336 through 340 removed outlier: 3.836A pdb=" N LEU H 339 " --> pdb=" O ARG H 336 " (cutoff:3.500A) Processing helix chain 'H' and resid 354 through 361 removed outlier: 3.551A pdb=" N PHE H 359 " --> pdb=" O LYS H 355 " (cutoff:3.500A) Processing helix chain 'H' and resid 392 through 409 removed outlier: 3.555A pdb=" N ILE H 398 " --> pdb=" O LEU H 394 " (cutoff:3.500A) Processing helix chain 'H' and resid 412 through 414 No H-bonds generated for 'chain 'H' and resid 412 through 414' Processing helix chain 'H' and resid 415 through 424 Processing helix chain 'H' and resid 447 through 463 removed outlier: 3.737A pdb=" N LEU H 453 " --> pdb=" O GLU H 449 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N SER H 463 " --> pdb=" O LEU H 459 " (cutoff:3.500A) Processing helix chain 'H' and resid 465 through 484 Proline residue: H 471 - end of helix removed outlier: 3.646A pdb=" N LEU H 476 " --> pdb=" O LEU H 472 " (cutoff:3.500A) Processing helix chain 'H' and resid 490 through 499 removed outlier: 4.225A pdb=" N THR H 499 " --> pdb=" O ASN H 495 " (cutoff:3.500A) Processing helix chain 'H' and resid 510 through 515 Processing helix chain 'H' and resid 525 through 537 removed outlier: 3.941A pdb=" N TRP H 535 " --> pdb=" O CYS H 531 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA H 536 " --> pdb=" O ILE H 532 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR H 537 " --> pdb=" O ALA H 533 " (cutoff:3.500A) Processing helix chain 'H' and resid 546 through 550 removed outlier: 3.536A pdb=" N ALA H 549 " --> pdb=" O SER H 546 " (cutoff:3.500A) Processing helix chain 'H' and resid 559 through 572 removed outlier: 3.587A pdb=" N MET H 563 " --> pdb=" O HIS H 559 " (cutoff:3.500A) Processing helix chain 'H' and resid 580 through 593 removed outlier: 3.670A pdb=" N LEU H 589 " --> pdb=" O VAL H 585 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU H 592 " --> pdb=" O ALA H 588 " (cutoff:3.500A) Processing helix chain 'H' and resid 617 through 621 Processing helix chain 'H' and resid 622 through 627 Processing helix chain 'H' and resid 628 through 631 Processing helix chain 'H' and resid 636 through 650 removed outlier: 3.772A pdb=" N HIS H 645 " --> pdb=" O ALA H 641 " (cutoff:3.500A) Processing helix chain 'H' and resid 689 through 693 removed outlier: 3.593A pdb=" N THR H 692 " --> pdb=" O VAL H 689 " (cutoff:3.500A) Processing helix chain 'H' and resid 695 through 713 removed outlier: 4.026A pdb=" N ARG H 710 " --> pdb=" O ALA H 706 " (cutoff:3.500A) Processing helix chain 'H' and resid 714 through 720 removed outlier: 3.723A pdb=" N THR H 718 " --> pdb=" O VAL H 715 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ALA H 719 " --> pdb=" O ASN H 716 " (cutoff:3.500A) Processing helix chain 'H' and resid 722 through 737 Processing helix chain 'H' and resid 742 through 749 Processing helix chain 'H' and resid 751 through 759 removed outlier: 4.734A pdb=" N VAL H 757 " --> pdb=" O THR H 753 " (cutoff:3.500A) Processing helix chain 'H' and resid 799 through 804 removed outlier: 3.576A pdb=" N HIS H 804 " --> pdb=" O ARG H 801 " (cutoff:3.500A) Processing helix chain 'H' and resid 814 through 824 removed outlier: 3.717A pdb=" N ALA H 821 " --> pdb=" O ALA H 817 " (cutoff:3.500A) Processing helix chain 'H' and resid 832 through 841 removed outlier: 3.724A pdb=" N GLY H 838 " --> pdb=" O SER H 834 " (cutoff:3.500A) Processing helix chain 'H' and resid 842 through 847 removed outlier: 3.814A pdb=" N ALA H 846 " --> pdb=" O ALA H 842 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N SER H 847 " --> pdb=" O PRO H 843 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 842 through 847' Processing helix chain 'H' and resid 848 through 874 removed outlier: 3.973A pdb=" N ASN H 854 " --> pdb=" O MET H 850 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE H 859 " --> pdb=" O GLN H 855 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLU H 862 " --> pdb=" O VAL H 858 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N CYS H 866 " --> pdb=" O GLU H 862 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N CYS H 874 " --> pdb=" O ALA H 870 " (cutoff:3.500A) Processing helix chain 'H' and resid 884 through 888 removed outlier: 4.354A pdb=" N ALA H 887 " --> pdb=" O PRO H 884 " (cutoff:3.500A) Processing helix chain 'H' and resid 894 through 914 removed outlier: 3.586A pdb=" N GLU H 900 " --> pdb=" O ALA H 896 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA H 904 " --> pdb=" O GLU H 900 " (cutoff:3.500A) Processing helix chain 'H' and resid 921 through 926 removed outlier: 3.876A pdb=" N TYR H 926 " --> pdb=" O GLY H 922 " (cutoff:3.500A) Processing helix chain 'H' and resid 956 through 969 removed outlier: 3.597A pdb=" N GLN H 963 " --> pdb=" O ARG H 959 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET H 969 " --> pdb=" O GLU H 965 " (cutoff:3.500A) Processing helix chain 'H' and resid 971 through 975 Processing helix chain 'H' and resid 1049 through 1055 removed outlier: 3.663A pdb=" N VAL H1054 " --> pdb=" O ASP H1050 " (cutoff:3.500A) Processing helix chain 'H' and resid 1055 through 1063 Processing helix chain 'H' and resid 1064 through 1069 Processing helix chain 'H' and resid 1096 through 1106 removed outlier: 3.575A pdb=" N TRP H1103 " --> pdb=" O ILE H1099 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS H1106 " --> pdb=" O GLU H1102 " (cutoff:3.500A) Processing helix chain 'H' and resid 1142 through 1144 No H-bonds generated for 'chain 'H' and resid 1142 through 1144' Processing helix chain 'H' and resid 1165 through 1169 Processing helix chain 'I' and resid 152 through 170 removed outlier: 3.538A pdb=" N ALA I 156 " --> pdb=" O MET I 152 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ALA I 163 " --> pdb=" O SER I 159 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ILE I 167 " --> pdb=" O ALA I 163 " (cutoff:3.500A) Processing helix chain 'I' and resid 176 through 186 removed outlier: 3.705A pdb=" N SER I 185 " --> pdb=" O ALA I 181 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ALA I 186 " --> pdb=" O TYR I 182 " (cutoff:3.500A) Processing helix chain 'I' and resid 226 through 230 Processing helix chain 'I' and resid 289 through 291 No H-bonds generated for 'chain 'I' and resid 289 through 291' Processing helix chain 'I' and resid 292 through 308 Processing helix chain 'I' and resid 338 through 344 removed outlier: 3.899A pdb=" N LEU I 342 " --> pdb=" O GLU I 338 " (cutoff:3.500A) Processing helix chain 'I' and resid 345 through 348 Processing helix chain 'I' and resid 354 through 361 removed outlier: 3.563A pdb=" N PHE I 359 " --> pdb=" O LYS I 355 " (cutoff:3.500A) Processing helix chain 'I' and resid 392 through 408 Processing helix chain 'I' and resid 412 through 424 removed outlier: 4.102A pdb=" N GLN I 418 " --> pdb=" O THR I 414 " (cutoff:3.500A) Processing helix chain 'I' and resid 447 through 462 Processing helix chain 'I' and resid 465 through 483 removed outlier: 3.663A pdb=" N ALA I 469 " --> pdb=" O ASN I 465 " (cutoff:3.500A) Proline residue: I 471 - end of helix removed outlier: 3.688A pdb=" N ALA I 475 " --> pdb=" O PRO I 471 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU I 476 " --> pdb=" O LEU I 472 " (cutoff:3.500A) Processing helix chain 'I' and resid 490 through 498 Processing helix chain 'I' and resid 509 through 518 removed outlier: 3.764A pdb=" N ILE I 514 " --> pdb=" O PRO I 510 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG I 516 " --> pdb=" O SER I 512 " (cutoff:3.500A) Processing helix chain 'I' and resid 526 through 534 Processing helix chain 'I' and resid 547 through 550 removed outlier: 3.511A pdb=" N PHE I 550 " --> pdb=" O GLU I 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 547 through 550' Processing helix chain 'I' and resid 559 through 572 removed outlier: 3.869A pdb=" N MET I 563 " --> pdb=" O HIS I 559 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N PHE I 568 " --> pdb=" O TRP I 564 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU I 569 " --> pdb=" O LYS I 565 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) Processing helix chain 'I' and resid 580 through 591 removed outlier: 3.787A pdb=" N LEU I 589 " --> pdb=" O VAL I 585 " (cutoff:3.500A) Processing helix chain 'I' and resid 611 through 615 Processing helix chain 'I' and resid 617 through 621 removed outlier: 3.586A pdb=" N VAL I 620 " --> pdb=" O HIS I 617 " (cutoff:3.500A) Processing helix chain 'I' and resid 622 through 627 Processing helix chain 'I' and resid 628 through 631 Processing helix chain 'I' and resid 636 through 650 removed outlier: 3.512A pdb=" N ARG I 640 " --> pdb=" O ALA I 636 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA I 641 " --> pdb=" O PRO I 637 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N PHE I 642 " --> pdb=" O LEU I 638 " (cutoff:3.500A) Processing helix chain 'I' and resid 695 through 713 removed outlier: 3.837A pdb=" N ARG I 710 " --> pdb=" O ALA I 706 " (cutoff:3.500A) Processing helix chain 'I' and resid 714 through 719 Processing helix chain 'I' and resid 723 through 738 removed outlier: 3.659A pdb=" N THR I 728 " --> pdb=" O LEU I 724 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N MET I 729 " --> pdb=" O THR I 725 " (cutoff:3.500A) Processing helix chain 'I' and resid 742 through 749 removed outlier: 3.728A pdb=" N GLN I 748 " --> pdb=" O PRO I 744 " (cutoff:3.500A) Processing helix chain 'I' and resid 750 through 759 removed outlier: 3.622A pdb=" N GLU I 754 " --> pdb=" O MET I 750 " (cutoff:3.500A) Processing helix chain 'I' and resid 775 through 778 Processing helix chain 'I' and resid 799 through 803 removed outlier: 3.572A pdb=" N ALA I 802 " --> pdb=" O ASP I 799 " (cutoff:3.500A) Processing helix chain 'I' and resid 814 through 824 removed outlier: 3.860A pdb=" N ALA I 821 " --> pdb=" O ALA I 817 " (cutoff:3.500A) Processing helix chain 'I' and resid 832 through 841 Processing helix chain 'I' and resid 847 through 850 removed outlier: 4.283A pdb=" N MET I 850 " --> pdb=" O SER I 847 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 847 through 850' Processing helix chain 'I' and resid 851 through 875 removed outlier: 3.576A pdb=" N ALA I 857 " --> pdb=" O ARG I 853 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N VAL I 858 " --> pdb=" O ASN I 854 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE I 859 " --> pdb=" O GLN I 855 " (cutoff:3.500A) Processing helix chain 'I' and resid 894 through 913 Processing helix chain 'I' and resid 956 through 971 removed outlier: 3.695A pdb=" N MET I 969 " --> pdb=" O GLU I 965 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ALA I 970 " --> pdb=" O SER I 966 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU I 971 " --> pdb=" O THR I 967 " (cutoff:3.500A) Processing helix chain 'I' and resid 972 through 975 Processing helix chain 'I' and resid 1049 through 1055 Processing helix chain 'I' and resid 1055 through 1063 Processing helix chain 'I' and resid 1064 through 1069 Processing helix chain 'I' and resid 1095 through 1106 removed outlier: 4.556A pdb=" N ILE I1099 " --> pdb=" O ASP I1095 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N TRP I1103 " --> pdb=" O ILE I1099 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS I1106 " --> pdb=" O GLU I1102 " (cutoff:3.500A) Processing helix chain 'I' and resid 1169 through 1174 Processing helix chain 'I' and resid 1203 through 1208 Processing helix chain 'J' and resid 38 through 52 Processing helix chain 'J' and resid 59 through 63 removed outlier: 3.696A pdb=" N VAL J 63 " --> pdb=" O PRO J 60 " (cutoff:3.500A) Processing helix chain 'J' and resid 83 through 94 removed outlier: 4.121A pdb=" N ALA J 89 " --> pdb=" O ASP J 85 " (cutoff:3.500A) Processing helix chain 'J' and resid 128 through 140 removed outlier: 3.611A pdb=" N LEU J 132 " --> pdb=" O THR J 128 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG J 137 " --> pdb=" O SER J 133 " (cutoff:3.500A) Processing helix chain 'J' and resid 271 through 275 removed outlier: 3.932A pdb=" N LYS J 275 " --> pdb=" O HIS J 272 " (cutoff:3.500A) Processing helix chain 'J' and resid 289 through 291 No H-bonds generated for 'chain 'J' and resid 289 through 291' Processing helix chain 'J' and resid 292 through 307 removed outlier: 3.662A pdb=" N GLN J 303 " --> pdb=" O LEU J 299 " (cutoff:3.500A) Processing helix chain 'J' and resid 338 through 344 removed outlier: 3.776A pdb=" N LEU J 342 " --> pdb=" O GLU J 338 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N TYR J 344 " --> pdb=" O LEU J 340 " (cutoff:3.500A) Processing helix chain 'J' and resid 354 through 361 removed outlier: 3.724A pdb=" N PHE J 359 " --> pdb=" O LYS J 355 " (cutoff:3.500A) Processing helix chain 'J' and resid 392 through 409 removed outlier: 3.685A pdb=" N ARG J 407 " --> pdb=" O ILE J 403 " (cutoff:3.500A) Processing helix chain 'J' and resid 412 through 414 No H-bonds generated for 'chain 'J' and resid 412 through 414' Processing helix chain 'J' and resid 415 through 424 Processing helix chain 'J' and resid 447 through 462 removed outlier: 3.580A pdb=" N ARG J 452 " --> pdb=" O SER J 448 " (cutoff:3.500A) Processing helix chain 'J' and resid 469 through 484 removed outlier: 3.665A pdb=" N VAL J 473 " --> pdb=" O ALA J 469 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU J 476 " --> pdb=" O LEU J 472 " (cutoff:3.500A) Processing helix chain 'J' and resid 490 through 499 removed outlier: 3.924A pdb=" N THR J 499 " --> pdb=" O ASN J 495 " (cutoff:3.500A) Processing helix chain 'J' and resid 507 through 516 removed outlier: 3.956A pdb=" N ARG J 516 " --> pdb=" O SER J 512 " (cutoff:3.500A) Processing helix chain 'J' and resid 525 through 537 removed outlier: 3.602A pdb=" N TRP J 529 " --> pdb=" O TYR J 525 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TRP J 535 " --> pdb=" O CYS J 531 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA J 536 " --> pdb=" O ILE J 532 " (cutoff:3.500A) Processing helix chain 'J' and resid 559 through 572 removed outlier: 3.745A pdb=" N LEU J 569 " --> pdb=" O LYS J 565 " (cutoff:3.500A) Processing helix chain 'J' and resid 580 through 593 removed outlier: 3.558A pdb=" N LEU J 589 " --> pdb=" O VAL J 585 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU J 592 " --> pdb=" O ALA J 588 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU J 593 " --> pdb=" O LEU J 589 " (cutoff:3.500A) Processing helix chain 'J' and resid 617 through 621 Processing helix chain 'J' and resid 622 through 627 Processing helix chain 'J' and resid 628 through 631 Processing helix chain 'J' and resid 636 through 650 Processing helix chain 'J' and resid 689 through 693 removed outlier: 3.574A pdb=" N THR J 692 " --> pdb=" O VAL J 689 " (cutoff:3.500A) Processing helix chain 'J' and resid 695 through 713 removed outlier: 3.905A pdb=" N ARG J 710 " --> pdb=" O ALA J 706 " (cutoff:3.500A) Processing helix chain 'J' and resid 715 through 720 removed outlier: 3.742A pdb=" N THR J 718 " --> pdb=" O VAL J 715 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ALA J 719 " --> pdb=" O ASN J 716 " (cutoff:3.500A) Processing helix chain 'J' and resid 722 through 739 removed outlier: 3.794A pdb=" N GLN J 738 " --> pdb=" O THR J 734 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL J 739 " --> pdb=" O ALA J 735 " (cutoff:3.500A) Processing helix chain 'J' and resid 742 through 747 Processing helix chain 'J' and resid 751 through 759 removed outlier: 4.179A pdb=" N VAL J 757 " --> pdb=" O THR J 753 " (cutoff:3.500A) Processing helix chain 'J' and resid 789 through 793 removed outlier: 3.566A pdb=" N ARG J 793 " --> pdb=" O PRO J 790 " (cutoff:3.500A) Processing helix chain 'J' and resid 799 through 804 Processing helix chain 'J' and resid 814 through 824 removed outlier: 3.560A pdb=" N VAL J 820 " --> pdb=" O ALA J 816 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA J 821 " --> pdb=" O ALA J 817 " (cutoff:3.500A) Processing helix chain 'J' and resid 832 through 847 Proline residue: J 843 - end of helix removed outlier: 3.883A pdb=" N ALA J 846 " --> pdb=" O ALA J 842 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER J 847 " --> pdb=" O PRO J 843 " (cutoff:3.500A) Processing helix chain 'J' and resid 848 through 871 removed outlier: 4.068A pdb=" N ASN J 854 " --> pdb=" O MET J 850 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE J 859 " --> pdb=" O GLN J 855 " (cutoff:3.500A) Processing helix chain 'J' and resid 883 through 888 removed outlier: 3.804A pdb=" N ASP J 886 " --> pdb=" O ARG J 883 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ALA J 887 " --> pdb=" O PRO J 884 " (cutoff:3.500A) Processing helix chain 'J' and resid 894 through 913 removed outlier: 4.031A pdb=" N GLU J 900 " --> pdb=" O ALA J 896 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE J 901 " --> pdb=" O ALA J 897 " (cutoff:3.500A) Processing helix chain 'J' and resid 920 through 926 removed outlier: 3.605A pdb=" N ALA J 924 " --> pdb=" O LEU J 920 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TYR J 926 " --> pdb=" O GLY J 922 " (cutoff:3.500A) Processing helix chain 'J' and resid 956 through 969 removed outlier: 3.585A pdb=" N GLN J 963 " --> pdb=" O ARG J 959 " (cutoff:3.500A) Processing helix chain 'J' and resid 971 through 975 removed outlier: 3.502A pdb=" N LEU J 974 " --> pdb=" O GLU J 971 " (cutoff:3.500A) Processing helix chain 'J' and resid 1015 through 1018 removed outlier: 3.884A pdb=" N GLY J1018 " --> pdb=" O GLY J1015 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 1015 through 1018' Processing helix chain 'J' and resid 1049 through 1054 removed outlier: 3.567A pdb=" N GLN J1053 " --> pdb=" O SER J1049 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL J1054 " --> pdb=" O ASP J1050 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 1049 through 1054' Processing helix chain 'J' and resid 1055 through 1063 removed outlier: 3.539A pdb=" N VAL J1063 " --> pdb=" O PHE J1059 " (cutoff:3.500A) Processing helix chain 'J' and resid 1063 through 1069 Processing helix chain 'J' and resid 1096 through 1106 removed outlier: 3.854A pdb=" N LYS J1106 " --> pdb=" O GLU J1102 " (cutoff:3.500A) Processing helix chain 'J' and resid 1142 through 1144 No H-bonds generated for 'chain 'J' and resid 1142 through 1144' Processing helix chain 'J' and resid 1165 through 1169 removed outlier: 3.528A pdb=" N ARG J1168 " --> pdb=" O SER J1165 " (cutoff:3.500A) Processing helix chain 'K' and resid 152 through 170 removed outlier: 3.548A pdb=" N ALA K 156 " --> pdb=" O MET K 152 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE K 167 " --> pdb=" O ALA K 163 " (cutoff:3.500A) Processing helix chain 'K' and resid 175 through 189 removed outlier: 3.755A pdb=" N LEU K 179 " --> pdb=" O SER K 175 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N SER K 185 " --> pdb=" O ALA K 181 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ALA K 186 " --> pdb=" O TYR K 182 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL K 187 " --> pdb=" O LEU K 183 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA K 188 " --> pdb=" O ASP K 184 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ASN K 189 " --> pdb=" O SER K 185 " (cutoff:3.500A) Processing helix chain 'K' and resid 226 through 230 Processing helix chain 'K' and resid 289 through 291 No H-bonds generated for 'chain 'K' and resid 289 through 291' Processing helix chain 'K' and resid 292 through 307 Processing helix chain 'K' and resid 338 through 344 removed outlier: 4.064A pdb=" N LEU K 342 " --> pdb=" O GLU K 338 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TYR K 344 " --> pdb=" O LEU K 340 " (cutoff:3.500A) Processing helix chain 'K' and resid 345 through 348 Processing helix chain 'K' and resid 354 through 361 removed outlier: 3.503A pdb=" N PHE K 359 " --> pdb=" O LYS K 355 " (cutoff:3.500A) Processing helix chain 'K' and resid 392 through 401 Processing helix chain 'K' and resid 401 through 408 Processing helix chain 'K' and resid 412 through 424 removed outlier: 4.280A pdb=" N GLN K 418 " --> pdb=" O THR K 414 " (cutoff:3.500A) Processing helix chain 'K' and resid 447 through 462 Processing helix chain 'K' and resid 465 through 483 removed outlier: 3.797A pdb=" N ALA K 469 " --> pdb=" O ASN K 465 " (cutoff:3.500A) Proline residue: K 471 - end of helix removed outlier: 3.555A pdb=" N ALA K 475 " --> pdb=" O PRO K 471 " (cutoff:3.500A) Processing helix chain 'K' and resid 489 through 498 removed outlier: 4.178A pdb=" N LEU K 493 " --> pdb=" O ASP K 489 " (cutoff:3.500A) Processing helix chain 'K' and resid 509 through 518 removed outlier: 3.695A pdb=" N LEU K 515 " --> pdb=" O ILE K 511 " (cutoff:3.500A) Processing helix chain 'K' and resid 526 through 534 Processing helix chain 'K' and resid 547 through 550 removed outlier: 3.600A pdb=" N PHE K 550 " --> pdb=" O GLU K 547 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 547 through 550' Processing helix chain 'K' and resid 559 through 572 removed outlier: 3.676A pdb=" N MET K 563 " --> pdb=" O HIS K 559 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR K 570 " --> pdb=" O CYS K 566 " (cutoff:3.500A) Processing helix chain 'K' and resid 580 through 590 removed outlier: 3.648A pdb=" N LEU K 589 " --> pdb=" O VAL K 585 " (cutoff:3.500A) Processing helix chain 'K' and resid 611 through 615 removed outlier: 3.598A pdb=" N PHE K 615 " --> pdb=" O ALA K 612 " (cutoff:3.500A) Processing helix chain 'K' and resid 622 through 627 Processing helix chain 'K' and resid 628 through 631 Processing helix chain 'K' and resid 636 through 650 removed outlier: 3.639A pdb=" N ARG K 640 " --> pdb=" O ALA K 636 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA K 641 " --> pdb=" O PRO K 637 " (cutoff:3.500A) Processing helix chain 'K' and resid 695 through 713 removed outlier: 3.808A pdb=" N ALA K 706 " --> pdb=" O SER K 702 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ARG K 710 " --> pdb=" O ALA K 706 " (cutoff:3.500A) Processing helix chain 'K' and resid 714 through 719 Processing helix chain 'K' and resid 723 through 738 removed outlier: 3.712A pdb=" N MET K 729 " --> pdb=" O THR K 725 " (cutoff:3.500A) Processing helix chain 'K' and resid 742 through 749 removed outlier: 3.992A pdb=" N GLN K 748 " --> pdb=" O PRO K 744 " (cutoff:3.500A) Processing helix chain 'K' and resid 750 through 759 removed outlier: 3.708A pdb=" N GLU K 754 " --> pdb=" O MET K 750 " (cutoff:3.500A) Processing helix chain 'K' and resid 799 through 803 removed outlier: 3.590A pdb=" N ALA K 802 " --> pdb=" O ASP K 799 " (cutoff:3.500A) Processing helix chain 'K' and resid 814 through 824 removed outlier: 3.666A pdb=" N ILE K 818 " --> pdb=" O ASP K 814 " (cutoff:3.500A) Processing helix chain 'K' and resid 832 through 841 Processing helix chain 'K' and resid 842 through 846 removed outlier: 3.914A pdb=" N ALA K 846 " --> pdb=" O PRO K 843 " (cutoff:3.500A) Processing helix chain 'K' and resid 851 through 875 removed outlier: 3.506A pdb=" N ALA K 857 " --> pdb=" O ARG K 853 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N VAL K 858 " --> pdb=" O ASN K 854 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE K 859 " --> pdb=" O GLN K 855 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N CYS K 866 " --> pdb=" O GLU K 862 " (cutoff:3.500A) Processing helix chain 'K' and resid 894 through 913 removed outlier: 3.508A pdb=" N PHE K 913 " --> pdb=" O PHE K 909 " (cutoff:3.500A) Processing helix chain 'K' and resid 922 through 926 removed outlier: 4.392A pdb=" N TYR K 926 " --> pdb=" O LEU K 923 " (cutoff:3.500A) Processing helix chain 'K' and resid 956 through 971 removed outlier: 4.027A pdb=" N ALA K 970 " --> pdb=" O SER K 966 " (cutoff:3.500A) Processing helix chain 'K' and resid 972 through 975 Processing helix chain 'K' and resid 1049 through 1055 Processing helix chain 'K' and resid 1055 through 1062 Processing helix chain 'K' and resid 1062 through 1069 removed outlier: 4.004A pdb=" N MET K1066 " --> pdb=" O TYR K1062 " (cutoff:3.500A) Processing helix chain 'K' and resid 1096 through 1106 removed outlier: 3.512A pdb=" N GLU K1102 " --> pdb=" O PRO K1098 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TRP K1103 " --> pdb=" O ILE K1099 " (cutoff:3.500A) Processing helix chain 'K' and resid 1169 through 1174 Processing helix chain 'L' and resid 38 through 51 removed outlier: 3.536A pdb=" N GLN L 49 " --> pdb=" O ASP L 45 " (cutoff:3.500A) Processing helix chain 'L' and resid 59 through 63 removed outlier: 3.600A pdb=" N VAL L 63 " --> pdb=" O PRO L 60 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 94 removed outlier: 3.609A pdb=" N VAL L 90 " --> pdb=" O SER L 86 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 139 removed outlier: 3.674A pdb=" N LEU L 132 " --> pdb=" O THR L 128 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N GLU L 134 " --> pdb=" O SER L 130 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N HIS L 135 " --> pdb=" O ALA L 131 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU L 136 " --> pdb=" O LEU L 132 " (cutoff:3.500A) Processing helix chain 'L' and resid 270 through 274 removed outlier: 4.099A pdb=" N ALA L 273 " --> pdb=" O SER L 270 " (cutoff:3.500A) Processing helix chain 'L' and resid 289 through 291 No H-bonds generated for 'chain 'L' and resid 289 through 291' Processing helix chain 'L' and resid 292 through 307 Processing helix chain 'L' and resid 336 through 338 No H-bonds generated for 'chain 'L' and resid 336 through 338' Processing helix chain 'L' and resid 339 through 344 removed outlier: 3.833A pdb=" N TYR L 344 " --> pdb=" O LEU L 340 " (cutoff:3.500A) Processing helix chain 'L' and resid 354 through 361 removed outlier: 3.861A pdb=" N PHE L 359 " --> pdb=" O LYS L 355 " (cutoff:3.500A) Processing helix chain 'L' and resid 392 through 409 removed outlier: 3.512A pdb=" N ILE L 403 " --> pdb=" O ARG L 399 " (cutoff:3.500A) Processing helix chain 'L' and resid 412 through 414 No H-bonds generated for 'chain 'L' and resid 412 through 414' Processing helix chain 'L' and resid 415 through 423 Processing helix chain 'L' and resid 447 through 463 removed outlier: 3.728A pdb=" N ARG L 452 " --> pdb=" O SER L 448 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU L 453 " --> pdb=" O GLU L 449 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SER L 463 " --> pdb=" O LEU L 459 " (cutoff:3.500A) Processing helix chain 'L' and resid 465 through 484 Proline residue: L 471 - end of helix removed outlier: 3.574A pdb=" N SER L 482 " --> pdb=" O THR L 478 " (cutoff:3.500A) Processing helix chain 'L' and resid 490 through 498 Processing helix chain 'L' and resid 507 through 512 removed outlier: 3.651A pdb=" N ILE L 511 " --> pdb=" O THR L 507 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N SER L 512 " --> pdb=" O ILE L 508 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 507 through 512' Processing helix chain 'L' and resid 527 through 537 removed outlier: 3.751A pdb=" N ALA L 536 " --> pdb=" O ILE L 532 " (cutoff:3.500A) Processing helix chain 'L' and resid 546 through 550 removed outlier: 3.916A pdb=" N PHE L 550 " --> pdb=" O GLU L 547 " (cutoff:3.500A) Processing helix chain 'L' and resid 559 through 572 removed outlier: 3.507A pdb=" N TRP L 564 " --> pdb=" O LEU L 560 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS L 565 " --> pdb=" O PRO L 561 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N CYS L 566 " --> pdb=" O SER L 562 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU L 569 " --> pdb=" O LYS L 565 " (cutoff:3.500A) Processing helix chain 'L' and resid 580 through 593 removed outlier: 3.603A pdb=" N LEU L 589 " --> pdb=" O VAL L 585 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU L 593 " --> pdb=" O LEU L 589 " (cutoff:3.500A) Processing helix chain 'L' and resid 617 through 621 removed outlier: 3.747A pdb=" N TRP L 621 " --> pdb=" O PRO L 618 " (cutoff:3.500A) Processing helix chain 'L' and resid 622 through 627 Processing helix chain 'L' and resid 628 through 631 Processing helix chain 'L' and resid 636 through 650 removed outlier: 3.707A pdb=" N TRP L 650 " --> pdb=" O ILE L 646 " (cutoff:3.500A) Processing helix chain 'L' and resid 689 through 693 removed outlier: 3.576A pdb=" N THR L 692 " --> pdb=" O VAL L 689 " (cutoff:3.500A) Processing helix chain 'L' and resid 695 through 713 removed outlier: 4.163A pdb=" N ALA L 706 " --> pdb=" O SER L 702 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ARG L 710 " --> pdb=" O ALA L 706 " (cutoff:3.500A) Processing helix chain 'L' and resid 714 through 720 removed outlier: 3.526A pdb=" N MET L 717 " --> pdb=" O SER L 714 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N THR L 718 " --> pdb=" O VAL L 715 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ALA L 719 " --> pdb=" O ASN L 716 " (cutoff:3.500A) Processing helix chain 'L' and resid 722 through 738 removed outlier: 3.773A pdb=" N GLN L 738 " --> pdb=" O THR L 734 " (cutoff:3.500A) Processing helix chain 'L' and resid 742 through 749 Processing helix chain 'L' and resid 751 through 759 removed outlier: 4.539A pdb=" N VAL L 757 " --> pdb=" O THR L 753 " (cutoff:3.500A) Processing helix chain 'L' and resid 799 through 804 removed outlier: 3.578A pdb=" N ALA L 802 " --> pdb=" O ASP L 799 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N HIS L 804 " --> pdb=" O ARG L 801 " (cutoff:3.500A) Processing helix chain 'L' and resid 814 through 824 removed outlier: 3.777A pdb=" N ALA L 821 " --> pdb=" O ALA L 817 " (cutoff:3.500A) Processing helix chain 'L' and resid 832 through 847 removed outlier: 3.504A pdb=" N TYR L 837 " --> pdb=" O PRO L 833 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLY L 838 " --> pdb=" O SER L 834 " (cutoff:3.500A) Proline residue: L 843 - end of helix removed outlier: 3.529A pdb=" N ALA L 846 " --> pdb=" O ALA L 842 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER L 847 " --> pdb=" O PRO L 843 " (cutoff:3.500A) Processing helix chain 'L' and resid 848 through 869 removed outlier: 3.751A pdb=" N ASN L 854 " --> pdb=" O MET L 850 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ILE L 859 " --> pdb=" O GLN L 855 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N CYS L 866 " --> pdb=" O GLU L 862 " (cutoff:3.500A) Processing helix chain 'L' and resid 869 through 874 Processing helix chain 'L' and resid 884 through 888 removed outlier: 4.134A pdb=" N ALA L 887 " --> pdb=" O PRO L 884 " (cutoff:3.500A) Processing helix chain 'L' and resid 894 through 913 removed outlier: 3.556A pdb=" N GLU L 900 " --> pdb=" O ALA L 896 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA L 904 " --> pdb=" O GLU L 900 " (cutoff:3.500A) Processing helix chain 'L' and resid 921 through 926 removed outlier: 3.928A pdb=" N TYR L 926 " --> pdb=" O GLY L 922 " (cutoff:3.500A) Processing helix chain 'L' and resid 956 through 969 removed outlier: 3.735A pdb=" N GLN L 963 " --> pdb=" O ARG L 959 " (cutoff:3.500A) Processing helix chain 'L' and resid 971 through 975 removed outlier: 3.559A pdb=" N LEU L 974 " --> pdb=" O GLU L 971 " (cutoff:3.500A) Processing helix chain 'L' and resid 1049 through 1055 removed outlier: 3.808A pdb=" N VAL L1054 " --> pdb=" O ASP L1050 " (cutoff:3.500A) Processing helix chain 'L' and resid 1055 through 1063 Processing helix chain 'L' and resid 1063 through 1069 Processing helix chain 'L' and resid 1096 through 1105 removed outlier: 3.523A pdb=" N LEU L1100 " --> pdb=" O GLU L1096 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N TRP L1103 " --> pdb=" O ILE L1099 " (cutoff:3.500A) Processing helix chain 'L' and resid 1142 through 1144 No H-bonds generated for 'chain 'L' and resid 1142 through 1144' Processing sheet with id=AA1, first strand: chain 'A' and resid 75 through 77 removed outlier: 3.505A pdb=" N VAL A 81 " --> pdb=" O ASN A 77 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 113 through 114 Processing sheet with id=AA3, first strand: chain 'A' and resid 299 through 305 removed outlier: 3.845A pdb=" N GLY A 318 " --> pdb=" O ALA A 302 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N GLU A 304 " --> pdb=" O TRP A 316 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N TRP A 316 " --> pdb=" O GLU A 304 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 410 through 414 removed outlier: 5.711A pdb=" N GLY A 412 " --> pdb=" O TYR A 419 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N TYR A 419 " --> pdb=" O GLY A 412 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL A 417 " --> pdb=" O ILE A 414 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 735 through 738 removed outlier: 3.863A pdb=" N ASP A 741 " --> pdb=" O GLN A 738 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASN A 589 " --> pdb=" O ASP A 780 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASP A 780 " --> pdb=" O ASN A 589 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 631 through 635 Processing sheet with id=AA7, first strand: chain 'A' and resid 667 through 669 removed outlier: 3.590A pdb=" N PHE A 679 " --> pdb=" O VAL A 669 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 791 through 793 removed outlier: 4.073A pdb=" N TYR A 791 " --> pdb=" O ILE A 798 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1070 through 1077 removed outlier: 6.798A pdb=" N HIS A1071 " --> pdb=" O THR A1254 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N THR A1250 " --> pdb=" O GLY A1075 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 37 through 40 removed outlier: 6.611A pdb=" N ILE B 2 " --> pdb=" O CYS B 194 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N THR B 196 " --> pdb=" O ILE B 2 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N ILE B 4 " --> pdb=" O THR B 196 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N THR B 3 " --> pdb=" O PHE B 207 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N LEU B 209 " --> pdb=" O THR B 3 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N VAL B 5 " --> pdb=" O LEU B 209 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N LEU B 208 " --> pdb=" O LEU B 239 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 332 through 334 removed outlier: 5.234A pdb=" N ILE B 380 " --> pdb=" O GLU B 297 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N GLU B 297 " --> pdb=" O ILE B 380 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N VAL B 382 " --> pdb=" O LEU B 295 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N LEU B 295 " --> pdb=" O VAL B 382 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG B 384 " --> pdb=" O ILE B 293 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N ASP B 291 " --> pdb=" O ALA B 386 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ALA B 388 " --> pdb=" O VAL B 289 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N VAL B 289 " --> pdb=" O ALA B 388 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N ILE B 390 " --> pdb=" O LEU B 287 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N LEU B 287 " --> pdb=" O ILE B 390 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N VAL B 290 " --> pdb=" O SER B 316 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N SER B 316 " --> pdb=" O VAL B 290 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 436 through 437 removed outlier: 6.679A pdb=" N ILE B 437 " --> pdb=" O PHE B 520 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N VAL B 404 " --> pdb=" O ALA B 519 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N ALA B 521 " --> pdb=" O VAL B 404 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N LEU B 406 " --> pdb=" O ALA B 521 " (cutoff:3.500A) removed outlier: 8.295A pdb=" N VAL B 537 " --> pdb=" O ALA B 403 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N CYS B 405 " --> pdb=" O VAL B 537 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N GLY B 539 " --> pdb=" O CYS B 405 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N THR B 407 " --> pdb=" O GLY B 539 " (cutoff:3.500A) removed outlier: 8.910A pdb=" N THR B 579 " --> pdb=" O VAL B 536 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N ARG B 538 " --> pdb=" O THR B 579 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'B' and resid 635 through 638 removed outlier: 3.621A pdb=" N VAL B 638 " --> pdb=" O ILE B 603 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 631 through 632 removed outlier: 3.912A pdb=" N HIS B 692 " --> pdb=" O SER B 632 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 666 through 670 removed outlier: 6.295A pdb=" N SER B 654 " --> pdb=" O LEU B 712 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N LEU B 712 " --> pdb=" O SER B 654 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 117 through 118 Processing sheet with id=AB8, first strand: chain 'C' and resid 196 through 197 Processing sheet with id=AB9, first strand: chain 'C' and resid 204 through 210 removed outlier: 6.420A pdb=" N VAL C 240 " --> pdb=" O ASN C 209 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ASN C 241 " --> pdb=" O PHE C1147 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 317 through 319 Processing sheet with id=AC2, first strand: chain 'C' and resid 369 through 370 removed outlier: 3.517A pdb=" N ASN C1192 " --> pdb=" O GLU C 389 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 384 through 385 Processing sheet with id=AC4, first strand: chain 'C' and resid 430 through 431 Processing sheet with id=AC5, first strand: chain 'C' and resid 487 through 488 Processing sheet with id=AC6, first strand: chain 'C' and resid 541 through 545 removed outlier: 3.500A pdb=" N LEU C 811 " --> pdb=" O THR C 542 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 655 through 657 Processing sheet with id=AC8, first strand: chain 'C' and resid 805 through 806 removed outlier: 3.730A pdb=" N ASN C 782 " --> pdb=" O LEU C 939 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N SER C 935 " --> pdb=" O ALA C 786 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 977 through 979 removed outlier: 3.546A pdb=" N TYR C1088 " --> pdb=" O ILE C1119 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 1011 through 1013 removed outlier: 6.443A pdb=" N ARG C1012 " --> pdb=" O VAL C1046 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N TYR C1135 " --> pdb=" O VAL C 985 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N THR C 987 " --> pdb=" O VAL C1133 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N VAL C1133 " --> pdb=" O THR C 987 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 1020 through 1021 Processing sheet with id=AD3, first strand: chain 'D' and resid 168 through 170 removed outlier: 7.415A pdb=" N MET D1208 " --> pdb=" O SER D 159 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N LEU D 161 " --> pdb=" O MET D1208 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N VAL D1210 " --> pdb=" O LEU D 161 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 196 through 197 Processing sheet with id=AD5, first strand: chain 'D' and resid 204 through 208 removed outlier: 6.404A pdb=" N ILE D 243 " --> pdb=" O LEU D1146 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N LEU D1146 " --> pdb=" O ILE D 243 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 222 through 223 Processing sheet with id=AD7, first strand: chain 'D' and resid 317 through 320 removed outlier: 3.681A pdb=" N ARG D 328 " --> pdb=" O ASP D 320 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'D' and resid 384 through 387 removed outlier: 3.532A pdb=" N CYS D 387 " --> pdb=" O LEU D1194 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'D' and resid 541 through 542 Processing sheet with id=AE1, first strand: chain 'D' and resid 654 through 657 Processing sheet with id=AE2, first strand: chain 'D' and resid 780 through 786 Processing sheet with id=AE3, first strand: chain 'D' and resid 977 through 979 removed outlier: 9.339A pdb=" N VAL D1115 " --> pdb=" O HIS D1080 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N VAL D1082 " --> pdb=" O VAL D1115 " (cutoff:3.500A) removed outlier: 8.027A pdb=" N PHE D1117 " --> pdb=" O VAL D1082 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N THR D1084 " --> pdb=" O PHE D1117 " (cutoff:3.500A) removed outlier: 7.553A pdb=" N ILE D1119 " --> pdb=" O THR D1084 " (cutoff:3.500A) removed outlier: 5.743A pdb=" N HIS D1086 " --> pdb=" O ILE D1119 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 1012 through 1013 removed outlier: 6.853A pdb=" N ARG D1012 " --> pdb=" O VAL D1046 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N GLY D1043 " --> pdb=" O ARG D1073 " (cutoff:3.500A) removed outlier: 8.394A pdb=" N LEU D1075 " --> pdb=" O GLY D1043 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N TRP D1045 " --> pdb=" O LEU D1075 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N GLU D1077 " --> pdb=" O TRP D1045 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N TYR D1047 " --> pdb=" O GLU D1077 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL D1074 " --> pdb=" O LEU D 984 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 1020 through 1021 Processing sheet with id=AE6, first strand: chain 'E' and resid 196 through 197 Processing sheet with id=AE7, first strand: chain 'E' and resid 204 through 210 removed outlier: 6.377A pdb=" N VAL E 240 " --> pdb=" O ASN E 209 " (cutoff:3.500A) removed outlier: 7.036A pdb=" N ASN E 241 " --> pdb=" O PHE E1147 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 318 through 319 Processing sheet with id=AE9, first strand: chain 'E' and resid 369 through 372 removed outlier: 7.127A pdb=" N GLU E 386 " --> pdb=" O LEU E 371 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN E1192 " --> pdb=" O GLU E 389 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 430 through 431 Processing sheet with id=AF2, first strand: chain 'E' and resid 487 through 488 Processing sheet with id=AF3, first strand: chain 'E' and resid 543 through 545 removed outlier: 6.168A pdb=" N VAL E 544 " --> pdb=" O VAL E 813 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'E' and resid 654 through 656 removed outlier: 3.773A pdb=" N MET E 675 " --> pdb=" O PHE E 656 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 805 through 806 removed outlier: 3.629A pdb=" N ASN E 782 " --> pdb=" O LEU E 939 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 977 through 979 Processing sheet with id=AF7, first strand: chain 'E' and resid 1011 through 1013 removed outlier: 4.293A pdb=" N VAL E1074 " --> pdb=" O LEU E 984 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N TYR E1135 " --> pdb=" O VAL E 985 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N THR E 987 " --> pdb=" O VAL E1133 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N VAL E1133 " --> pdb=" O THR E 987 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'E' and resid 1020 through 1021 Processing sheet with id=AF9, first strand: chain 'F' and resid 161 through 162 removed outlier: 6.127A pdb=" N LEU F 161 " --> pdb=" O MET F1208 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'F' and resid 196 through 197 Processing sheet with id=AG2, first strand: chain 'F' and resid 204 through 211 removed outlier: 6.639A pdb=" N PHE F 204 " --> pdb=" O CYS F 245 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N CYS F 245 " --> pdb=" O PHE F 204 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N LEU F 206 " --> pdb=" O ILE F 243 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ILE F 243 " --> pdb=" O LEU F 206 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ASP F 208 " --> pdb=" O ASN F 241 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ASN F 241 " --> pdb=" O ASP F 208 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N ILE F 210 " --> pdb=" O ALA F 239 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N ILE F 243 " --> pdb=" O LEU F1146 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU F1146 " --> pdb=" O ILE F 243 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 222 through 223 Processing sheet with id=AG4, first strand: chain 'F' and resid 317 through 320 removed outlier: 3.981A pdb=" N ARG F 328 " --> pdb=" O ASP F 320 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 369 through 370 removed outlier: 3.849A pdb=" N GLY F 369 " --> pdb=" O MET F 388 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'F' and resid 376 through 377 removed outlier: 7.495A pdb=" N LEU F 376 " --> pdb=" O ALA F 383 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL F 385 " --> pdb=" O ARG F1196 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'F' and resid 541 through 542 Processing sheet with id=AG8, first strand: chain 'F' and resid 654 through 657 Processing sheet with id=AG9, first strand: chain 'F' and resid 780 through 786 removed outlier: 6.664A pdb=" N LEU F 939 " --> pdb=" O THR F 781 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N VAL F 783 " --> pdb=" O ALA F 937 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ALA F 937 " --> pdb=" O VAL F 783 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N VAL F 785 " --> pdb=" O SER F 935 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N SER F 935 " --> pdb=" O VAL F 785 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'F' and resid 977 through 979 Processing sheet with id=AH2, first strand: chain 'F' and resid 1012 through 1013 removed outlier: 6.838A pdb=" N ARG F1012 " --> pdb=" O VAL F1046 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLY F1043 " --> pdb=" O ARG F1073 " (cutoff:3.500A) removed outlier: 8.410A pdb=" N LEU F1075 " --> pdb=" O GLY F1043 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N TRP F1045 " --> pdb=" O LEU F1075 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N GLU F1077 " --> pdb=" O TRP F1045 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N TYR F1047 " --> pdb=" O GLU F1077 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL F1074 " --> pdb=" O LEU F 984 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'F' and resid 1020 through 1021 Processing sheet with id=AH4, first strand: chain 'G' and resid 196 through 197 Processing sheet with id=AH5, first strand: chain 'G' and resid 204 through 210 removed outlier: 3.587A pdb=" N VAL G 244 " --> pdb=" O MET G 205 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N VAL G 240 " --> pdb=" O ASN G 209 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N ASN G 241 " --> pdb=" O PHE G1147 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'G' and resid 369 through 370 Processing sheet with id=AH7, first strand: chain 'G' and resid 384 through 385 Processing sheet with id=AH8, first strand: chain 'G' and resid 430 through 431 Processing sheet with id=AH9, first strand: chain 'G' and resid 542 through 545 removed outlier: 7.238A pdb=" N THR G 542 " --> pdb=" O LEU G 811 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL G 813 " --> pdb=" O THR G 542 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL G 544 " --> pdb=" O VAL G 813 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'G' and resid 654 through 657 Processing sheet with id=AI2, first strand: chain 'G' and resid 805 through 806 Processing sheet with id=AI3, first strand: chain 'G' and resid 977 through 979 removed outlier: 9.002A pdb=" N VAL G1115 " --> pdb=" O HIS G1080 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N VAL G1082 " --> pdb=" O VAL G1115 " (cutoff:3.500A) removed outlier: 8.228A pdb=" N PHE G1117 " --> pdb=" O VAL G1082 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N THR G1084 " --> pdb=" O PHE G1117 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N ILE G1119 " --> pdb=" O THR G1084 " (cutoff:3.500A) removed outlier: 5.911A pdb=" N HIS G1086 " --> pdb=" O ILE G1119 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'G' and resid 1011 through 1013 removed outlier: 3.561A pdb=" N VAL G1074 " --> pdb=" O LEU G 984 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL G 985 " --> pdb=" O TYR G1135 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N TYR G1135 " --> pdb=" O VAL G 985 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N THR G 987 " --> pdb=" O VAL G1133 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N VAL G1133 " --> pdb=" O THR G 987 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'G' and resid 1030 through 1032 Processing sheet with id=AI6, first strand: chain 'H' and resid 161 through 162 removed outlier: 6.034A pdb=" N LEU H 161 " --> pdb=" O MET H1208 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'H' and resid 196 through 197 Processing sheet with id=AI8, first strand: chain 'H' and resid 204 through 210 removed outlier: 6.574A pdb=" N VAL H 240 " --> pdb=" O ASN H 209 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ILE H 243 " --> pdb=" O LEU H1146 " (cutoff:3.500A) removed outlier: 6.976A pdb=" N LEU H1146 " --> pdb=" O ILE H 243 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'H' and resid 222 through 223 Processing sheet with id=AJ1, first strand: chain 'H' and resid 317 through 320 removed outlier: 3.791A pdb=" N ARG H 328 " --> pdb=" O ASP H 320 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'H' and resid 384 through 387 Processing sheet with id=AJ3, first strand: chain 'H' and resid 541 through 542 Processing sheet with id=AJ4, first strand: chain 'H' and resid 654 through 657 Processing sheet with id=AJ5, first strand: chain 'H' and resid 780 through 786 removed outlier: 3.555A pdb=" N ASN H 782 " --> pdb=" O LEU H 939 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'H' and resid 977 through 979 Processing sheet with id=AJ7, first strand: chain 'H' and resid 982 through 984 removed outlier: 3.667A pdb=" N VAL H1074 " --> pdb=" O LEU H 984 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ARG H1012 " --> pdb=" O VAL H1046 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'H' and resid 1020 through 1021 Processing sheet with id=AJ9, first strand: chain 'I' and resid 196 through 197 Processing sheet with id=AK1, first strand: chain 'I' and resid 204 through 206 Processing sheet with id=AK2, first strand: chain 'I' and resid 318 through 319 Processing sheet with id=AK3, first strand: chain 'I' and resid 369 through 370 removed outlier: 3.652A pdb=" N ASN I1192 " --> pdb=" O GLU I 389 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'I' and resid 430 through 431 removed outlier: 3.542A pdb=" N THR I 431 " --> pdb=" O TYR I1209 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'I' and resid 542 through 545 Processing sheet with id=AK6, first strand: chain 'I' and resid 654 through 657 Processing sheet with id=AK7, first strand: chain 'I' and resid 805 through 806 removed outlier: 3.535A pdb=" N SER I 935 " --> pdb=" O ALA I 786 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TYR I 938 " --> pdb=" O VAL I 946 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'I' and resid 977 through 979 Processing sheet with id=AK9, first strand: chain 'I' and resid 1011 through 1013 removed outlier: 3.554A pdb=" N VAL I 985 " --> pdb=" O TYR I1135 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N TYR I1135 " --> pdb=" O VAL I 985 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'I' and resid 1020 through 1021 Processing sheet with id=AL2, first strand: chain 'J' and resid 168 through 170 removed outlier: 7.661A pdb=" N MET J1208 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N LEU J 161 " --> pdb=" O MET J1208 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N VAL J1210 " --> pdb=" O LEU J 161 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'J' and resid 196 through 197 Processing sheet with id=AL4, first strand: chain 'J' and resid 204 through 210 removed outlier: 6.576A pdb=" N VAL J 240 " --> pdb=" O ASN J 209 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N ASN J 241 " --> pdb=" O PHE J1147 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'J' and resid 222 through 223 Processing sheet with id=AL6, first strand: chain 'J' and resid 317 through 320 removed outlier: 3.961A pdb=" N ARG J 328 " --> pdb=" O ASP J 320 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'J' and resid 369 through 370 removed outlier: 3.881A pdb=" N GLY J 369 " --> pdb=" O MET J 388 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL J 385 " --> pdb=" O ARG J1196 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'J' and resid 541 through 542 Processing sheet with id=AL9, first strand: chain 'J' and resid 654 through 657 Processing sheet with id=AM1, first strand: chain 'J' and resid 780 through 786 removed outlier: 6.723A pdb=" N LEU J 939 " --> pdb=" O THR J 781 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N VAL J 783 " --> pdb=" O ALA J 937 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ALA J 937 " --> pdb=" O VAL J 783 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N VAL J 785 " --> pdb=" O SER J 935 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N SER J 935 " --> pdb=" O VAL J 785 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA J 936 " --> pdb=" O GLU J 948 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL J 946 " --> pdb=" O TYR J 938 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'J' and resid 977 through 979 removed outlier: 9.406A pdb=" N VAL J1115 " --> pdb=" O HIS J1080 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N VAL J1082 " --> pdb=" O VAL J1115 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N PHE J1117 " --> pdb=" O VAL J1082 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N THR J1084 " --> pdb=" O PHE J1117 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N ILE J1119 " --> pdb=" O THR J1084 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N HIS J1086 " --> pdb=" O ILE J1119 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'J' and resid 1012 through 1013 removed outlier: 6.808A pdb=" N ARG J1012 " --> pdb=" O VAL J1046 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N TRP J1045 " --> pdb=" O LEU J1075 " (cutoff:3.500A) removed outlier: 7.632A pdb=" N GLU J1077 " --> pdb=" O TRP J1045 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N TYR J1047 " --> pdb=" O GLU J1077 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N VAL J1074 " --> pdb=" O LEU J 984 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL J 985 " --> pdb=" O TYR J1135 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N TYR J1135 " --> pdb=" O VAL J 985 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'J' and resid 1020 through 1021 Processing sheet with id=AM5, first strand: chain 'K' and resid 196 through 197 Processing sheet with id=AM6, first strand: chain 'K' and resid 204 through 210 removed outlier: 5.612A pdb=" N LEU K 206 " --> pdb=" O VAL K 244 " (cutoff:3.500A) removed outlier: 7.282A pdb=" N VAL K 244 " --> pdb=" O LEU K 206 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N ASP K 208 " --> pdb=" O ARG K 242 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N ARG K 242 " --> pdb=" O ASP K 208 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'K' and resid 318 through 319 Processing sheet with id=AM8, first strand: chain 'K' and resid 369 through 374 removed outlier: 6.801A pdb=" N GLU K 386 " --> pdb=" O LEU K 371 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N ARG K 373 " --> pdb=" O MET K 384 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N MET K 384 " --> pdb=" O ARG K 373 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'K' and resid 542 through 545 removed outlier: 7.008A pdb=" N THR K 542 " --> pdb=" O LEU K 811 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N VAL K 813 " --> pdb=" O THR K 542 " (cutoff:3.500A) removed outlier: 6.142A pdb=" N VAL K 544 " --> pdb=" O VAL K 813 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM9 Processing sheet with id=AN1, first strand: chain 'K' and resid 654 through 657 Processing sheet with id=AN2, first strand: chain 'K' and resid 805 through 806 Processing sheet with id=AN3, first strand: chain 'K' and resid 977 through 979 Processing sheet with id=AN4, first strand: chain 'K' and resid 1012 through 1013 removed outlier: 6.287A pdb=" N TRP K1045 " --> pdb=" O LEU K1075 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N GLU K1077 " --> pdb=" O TRP K1045 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N TYR K1047 " --> pdb=" O GLU K1077 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N TYR K 983 " --> pdb=" O THR K1138 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N THR K1138 " --> pdb=" O TYR K 983 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N VAL K 985 " --> pdb=" O ALA K1136 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N ALA K1136 " --> pdb=" O VAL K 985 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N LEU K1094 " --> pdb=" O VAL K1133 " (cutoff:3.500A) removed outlier: 8.146A pdb=" N TYR K1135 " --> pdb=" O LEU K1094 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'K' and resid 1020 through 1021 Processing sheet with id=AN6, first strand: chain 'L' and resid 168 through 170 removed outlier: 7.496A pdb=" N MET L1208 " --> pdb=" O SER L 159 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N LEU L 161 " --> pdb=" O MET L1208 " (cutoff:3.500A) removed outlier: 7.947A pdb=" N VAL L1210 " --> pdb=" O LEU L 161 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'L' and resid 196 through 197 Processing sheet with id=AN8, first strand: chain 'L' and resid 204 through 211 removed outlier: 6.526A pdb=" N VAL L 240 " --> pdb=" O ASN L 209 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N GLY L 238 " --> pdb=" O PRO L 211 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ALA L 239 " --> pdb=" O THR L1149 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N THR L1149 " --> pdb=" O ALA L 239 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N ASN L 241 " --> pdb=" O PHE L1147 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'L' and resid 222 through 223 Processing sheet with id=AO1, first strand: chain 'L' and resid 317 through 320 removed outlier: 3.880A pdb=" N ARG L 328 " --> pdb=" O ASP L 320 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'L' and resid 384 through 385 Processing sheet with id=AO3, first strand: chain 'L' and resid 486 through 487 Processing sheet with id=AO4, first strand: chain 'L' and resid 541 through 542 Processing sheet with id=AO5, first strand: chain 'L' and resid 654 through 657 Processing sheet with id=AO6, first strand: chain 'L' and resid 780 through 786 removed outlier: 3.574A pdb=" N ASN L 782 " --> pdb=" O LEU L 939 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL L 946 " --> pdb=" O TYR L 938 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'L' and resid 977 through 979 Processing sheet with id=AO8, first strand: chain 'L' and resid 1012 through 1013 removed outlier: 3.562A pdb=" N ARG L1012 " --> pdb=" O ASP L1044 " (cutoff:3.500A) removed outlier: 8.748A pdb=" N THR L1072 " --> pdb=" O GLN L 986 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N GLN L 986 " --> pdb=" O THR L1072 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL L 985 " --> pdb=" O TYR L1135 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N TYR L1135 " --> pdb=" O VAL L 985 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'L' and resid 1020 through 1021 3241 hydrogen bonds defined for protein. 9048 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: 46.28 Time building geometry restraints manager: 33.83 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: 33193 1.34 - 1.47: 23873 1.47 - 1.59: 45978 1.59 - 1.71: 0 1.71 - 1.84: 945 Bond restraints: 103989 Sorted by residual: bond pdb=" C ALA B 671 " pdb=" N PRO B 672 " ideal model delta sigma weight residual 1.329 1.386 -0.057 1.18e-02 7.18e+03 2.35e+01 bond pdb=" C LEU B 674 " pdb=" N PRO B 675 " ideal model delta sigma weight residual 1.332 1.388 -0.057 1.30e-02 5.92e+03 1.90e+01 bond pdb=" N PRO B 675 " pdb=" CD PRO B 675 " ideal model delta sigma weight residual 1.473 1.530 -0.057 1.40e-02 5.10e+03 1.65e+01 bond pdb=" N PRO B 672 " pdb=" CD PRO B 672 " ideal model delta sigma weight residual 1.473 1.528 -0.055 1.40e-02 5.10e+03 1.53e+01 bond pdb=" O4 PO4 B 801 " pdb=" P PO4 B 801 " ideal model delta sigma weight residual 1.568 1.505 0.063 2.00e-02 2.50e+03 1.01e+01 ... (remaining 103984 not shown) Histogram of bond angle deviations from ideal: 95.67 - 104.41: 2940 104.41 - 113.14: 58180 113.14 - 121.87: 58963 121.87 - 130.61: 21776 130.61 - 139.34: 625 Bond angle restraints: 142484 Sorted by residual: angle pdb=" C ALA B 671 " pdb=" N PRO B 672 " pdb=" CA PRO B 672 " ideal model delta sigma weight residual 120.38 114.32 6.06 1.03e+00 9.43e-01 3.47e+01 angle pdb=" C LEU B 674 " pdb=" N PRO B 675 " pdb=" CA PRO B 675 " ideal model delta sigma weight residual 119.76 113.92 5.84 1.03e+00 9.43e-01 3.22e+01 angle pdb=" C PHE C 913 " pdb=" N ASP C 914 " pdb=" CA ASP C 914 " ideal model delta sigma weight residual 121.54 132.13 -10.59 1.91e+00 2.74e-01 3.08e+01 angle pdb=" C ILE L1020 " pdb=" N VAL L1021 " pdb=" CA VAL L1021 " ideal model delta sigma weight residual 123.04 117.94 5.10 9.20e-01 1.18e+00 3.07e+01 angle pdb=" CA ALA B 671 " pdb=" C ALA B 671 " pdb=" N PRO B 672 " ideal model delta sigma weight residual 120.93 115.07 5.86 1.06e+00 8.90e-01 3.06e+01 ... (remaining 142479 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.06: 60235 17.06 - 34.13: 2101 34.13 - 51.19: 342 51.19 - 68.26: 14 68.26 - 85.32: 94 Dihedral angle restraints: 62786 sinusoidal: 24215 harmonic: 38571 Sorted by residual: dihedral pdb=" CA TYR G1047 " pdb=" C TYR G1047 " pdb=" N PRO G1048 " pdb=" CA PRO G1048 " ideal model delta harmonic sigma weight residual 180.00 150.31 29.69 0 5.00e+00 4.00e-02 3.53e+01 dihedral pdb=" CA TYR I1047 " pdb=" C TYR I1047 " pdb=" N PRO I1048 " pdb=" CA PRO I1048 " ideal model delta harmonic sigma weight residual 180.00 150.78 29.22 0 5.00e+00 4.00e-02 3.42e+01 dihedral pdb=" CA VAL B 694 " pdb=" C VAL B 694 " pdb=" N PRO B 695 " pdb=" CA PRO B 695 " ideal model delta harmonic sigma weight residual 180.00 152.34 27.66 0 5.00e+00 4.00e-02 3.06e+01 ... (remaining 62783 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.070: 13236 0.070 - 0.139: 2975 0.139 - 0.209: 316 0.209 - 0.279: 48 0.279 - 0.348: 7 Chirality restraints: 16582 Sorted by residual: chirality pdb=" CB VAL C 945 " pdb=" CA VAL C 945 " pdb=" CG1 VAL C 945 " pdb=" CG2 VAL C 945 " both_signs ideal model delta sigma weight residual False -2.63 -2.28 -0.35 2.00e-01 2.50e+01 3.03e+00 chirality pdb=" CB VAL A1187 " pdb=" CA VAL A1187 " pdb=" CG1 VAL A1187 " pdb=" CG2 VAL A1187 " both_signs ideal model delta sigma weight residual False -2.63 -2.29 -0.34 2.00e-01 2.50e+01 2.90e+00 chirality pdb=" CB VAL E 820 " pdb=" CA VAL E 820 " pdb=" CG1 VAL E 820 " pdb=" CG2 VAL E 820 " both_signs ideal model delta sigma weight residual False -2.63 -2.30 -0.33 2.00e-01 2.50e+01 2.66e+00 ... (remaining 16579 not shown) Planarity restraints: 18533 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL D1021 " -0.060 5.00e-02 4.00e+02 9.14e-02 1.34e+01 pdb=" N PRO D1022 " 0.158 5.00e-02 4.00e+02 pdb=" CA PRO D1022 " -0.049 5.00e-02 4.00e+02 pdb=" CD PRO D1022 " -0.050 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL H1021 " 0.059 5.00e-02 4.00e+02 8.95e-02 1.28e+01 pdb=" N PRO H1022 " -0.155 5.00e-02 4.00e+02 pdb=" CA PRO H1022 " 0.047 5.00e-02 4.00e+02 pdb=" CD PRO H1022 " 0.049 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL F1021 " -0.058 5.00e-02 4.00e+02 8.81e-02 1.24e+01 pdb=" N PRO F1022 " 0.152 5.00e-02 4.00e+02 pdb=" CA PRO F1022 " -0.047 5.00e-02 4.00e+02 pdb=" CD PRO F1022 " -0.048 5.00e-02 4.00e+02 ... (remaining 18530 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 6655 2.73 - 3.27: 101720 3.27 - 3.81: 175422 3.81 - 4.36: 211123 4.36 - 4.90: 351618 Nonbonded interactions: 846538 Sorted by model distance: nonbonded pdb=" OD2 ASP C 139 " pdb="ZN ZN C1301 " model vdw 2.186 2.230 nonbonded pdb=" OH TYR C 746 " pdb=" OE2 GLU C 754 " model vdw 2.239 2.440 nonbonded pdb=" OD2 ASP K 928 " pdb=" OH TYR L 693 " model vdw 2.241 2.440 nonbonded pdb=" O LEU D 193 " pdb=" OH TYR D 402 " model vdw 2.245 2.440 nonbonded pdb=" OD2 ASP G 928 " pdb=" OH TYR H 693 " model vdw 2.253 2.440 ... (remaining 846533 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 'C' and resid 155 through 1211) selection = (chain 'D' and resid 155 through 1211) selection = (chain 'E' and resid 155 through 1211) selection = (chain 'F' and resid 155 through 1211) selection = (chain 'G' and resid 155 through 1211) selection = (chain 'H' and resid 155 through 1211) selection = (chain 'I' and resid 155 through 1211) selection = (chain 'J' and resid 155 through 1211) selection = (chain 'K' and resid 155 through 1211) selection = (chain 'L' and resid 155 through 1211) } 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.150 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: 0.070 Extract box with map and model: 10.360 Check model and map are aligned: 1.080 Set scattering table: 0.700 Process input model: 222.220 Find NCS groups from input model: 7.760 Set up NCS constraints: 0.320 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: 0.030 Load rotamer database and sin/cos tables:2.360 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 247.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8329 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 : 0.007 0.101 103989 Z= 0.456 Angle : 0.967 18.163 142484 Z= 0.506 Chirality : 0.058 0.348 16582 Planarity : 0.008 0.091 18533 Dihedral : 10.045 85.319 37717 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 6.88 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.76 % Favored : 94.23 % Rotamer: Outliers : 0.38 % Allowed : 2.00 % Favored : 97.62 % 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: -4.38 (0.06), residues: 13114 helix: -3.86 (0.04), residues: 4552 sheet: -2.26 (0.14), residues: 1192 loop : -2.38 (0.06), residues: 7370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.004 TRP C 444 HIS 0.022 0.002 HIS C 804 PHE 0.047 0.004 PHE K1004 TYR 0.043 0.003 TYR I1047 ARG 0.016 0.001 ARG F 399 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4933 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 4890 time to evaluate : 8.351 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 47 LYS cc_start: 0.9214 (tttt) cc_final: 0.8821 (ttpp) REVERT: A 69 ASP cc_start: 0.8171 (t70) cc_final: 0.7812 (t70) REVERT: A 72 LYS cc_start: 0.8828 (mmmt) cc_final: 0.8514 (mmtt) REVERT: A 136 SER cc_start: 0.9095 (t) cc_final: 0.8850 (p) REVERT: A 174 VAL cc_start: 0.8642 (m) cc_final: 0.7915 (t) REVERT: A 249 ASP cc_start: 0.8390 (t0) cc_final: 0.8090 (t0) REVERT: A 256 LEU cc_start: 0.9264 (tp) cc_final: 0.8986 (tp) REVERT: A 288 ARG cc_start: 0.8331 (mpt180) cc_final: 0.8107 (mpt180) REVERT: A 299 LYS cc_start: 0.9272 (mttt) cc_final: 0.8714 (mtpt) REVERT: A 304 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7913 (mm-30) REVERT: A 316 TRP cc_start: 0.8330 (t60) cc_final: 0.7339 (t60) REVERT: A 324 ASP cc_start: 0.8536 (m-30) cc_final: 0.8311 (m-30) REVERT: A 335 VAL cc_start: 0.9423 (t) cc_final: 0.9137 (p) REVERT: A 425 GLN cc_start: 0.8058 (mm-40) cc_final: 0.7229 (mm-40) REVERT: A 445 ASP cc_start: 0.7870 (t0) cc_final: 0.6722 (t0) REVERT: A 447 GLN cc_start: 0.8292 (mt0) cc_final: 0.7796 (mt0) REVERT: A 521 MET cc_start: 0.3991 (ptt) cc_final: 0.3172 (tmm) REVERT: A 542 GLN cc_start: 0.8108 (mm110) cc_final: 0.7403 (mt0) REVERT: A 553 ASN cc_start: 0.8751 (m-40) cc_final: 0.8494 (m-40) REVERT: A 578 LEU cc_start: 0.9215 (mt) cc_final: 0.8826 (mt) REVERT: A 602 ASN cc_start: 0.8999 (m-40) cc_final: 0.8700 (m-40) REVERT: A 612 MET cc_start: 0.9031 (mtp) cc_final: 0.8736 (mtp) REVERT: A 614 GLU cc_start: 0.8557 (tt0) cc_final: 0.8284 (tt0) REVERT: A 620 ASN cc_start: 0.7479 (t0) cc_final: 0.6867 (t0) REVERT: A 701 ASN cc_start: 0.8979 (t0) cc_final: 0.8604 (t0) REVERT: A 730 THR cc_start: 0.8716 (m) cc_final: 0.8292 (p) REVERT: A 761 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7926 (mt-10) REVERT: A 764 THR cc_start: 0.9119 (m) cc_final: 0.8863 (p) REVERT: A 776 ASN cc_start: 0.7911 (t0) cc_final: 0.7440 (t0) REVERT: A 786 GLU cc_start: 0.7451 (tm-30) cc_final: 0.7208 (tp30) REVERT: A 787 TYR cc_start: 0.7895 (t80) cc_final: 0.7630 (t80) REVERT: A 789 LYS cc_start: 0.9204 (mttt) cc_final: 0.8684 (mmmm) REVERT: A 826 ILE cc_start: 0.9096 (mt) cc_final: 0.8867 (mt) REVERT: A 840 ASN cc_start: 0.8733 (t0) cc_final: 0.8485 (t0) REVERT: A 854 TYR cc_start: 0.8566 (t80) cc_final: 0.8259 (t80) REVERT: A 860 TYR cc_start: 0.6923 (t80) cc_final: 0.6681 (t80) REVERT: A 915 ASP cc_start: 0.7520 (t0) cc_final: 0.7299 (t0) REVERT: A 937 LEU cc_start: 0.8818 (mt) cc_final: 0.8604 (mm) REVERT: A 939 ASP cc_start: 0.8431 (t0) cc_final: 0.8210 (t0) REVERT: A 999 ARG cc_start: 0.7704 (mtp180) cc_final: 0.7362 (mtm180) REVERT: A 1045 MET cc_start: 0.9075 (tmm) cc_final: 0.8815 (tmm) REVERT: A 1085 ASP cc_start: 0.9194 (m-30) cc_final: 0.8878 (m-30) REVERT: A 1102 LYS cc_start: 0.9001 (mmtm) cc_final: 0.8645 (mmtm) REVERT: A 1108 ASP cc_start: 0.9157 (p0) cc_final: 0.8715 (p0) REVERT: A 1138 THR cc_start: 0.9149 (m) cc_final: 0.8848 (m) REVERT: A 1161 MET cc_start: 0.8894 (mmm) cc_final: 0.8043 (mmm) REVERT: A 1165 GLU cc_start: 0.8363 (mt-10) cc_final: 0.7953 (mt-10) REVERT: A 1168 GLN cc_start: 0.8705 (tt0) cc_final: 0.8193 (tt0) REVERT: A 1179 GLN cc_start: 0.7315 (mt0) cc_final: 0.7057 (mt0) REVERT: A 1234 LYS cc_start: 0.9028 (mttt) cc_final: 0.8809 (mttm) REVERT: B 15 THR cc_start: 0.7864 (p) cc_final: 0.7574 (p) REVERT: B 35 ASP cc_start: 0.8062 (m-30) cc_final: 0.7624 (m-30) REVERT: B 47 ARG cc_start: 0.7902 (mmt-90) cc_final: 0.7636 (tpp80) REVERT: B 65 LEU cc_start: 0.9320 (mt) cc_final: 0.9110 (mt) REVERT: B 205 ARG cc_start: 0.8438 (ttp-170) cc_final: 0.7390 (ttm-80) REVERT: B 210 ASP cc_start: 0.8495 (p0) cc_final: 0.8229 (p0) REVERT: B 236 ARG cc_start: 0.8537 (ttt-90) cc_final: 0.8269 (ttt-90) REVERT: B 237 LEU cc_start: 0.8869 (mp) cc_final: 0.8631 (mt) REVERT: B 253 LEU cc_start: 0.9067 (mp) cc_final: 0.8838 (mp) REVERT: B 314 ILE cc_start: 0.8922 (mm) cc_final: 0.8627 (mm) REVERT: B 328 GLN cc_start: 0.8287 (mp10) cc_final: 0.7815 (mp10) REVERT: B 348 LEU cc_start: 0.9533 (mm) cc_final: 0.9239 (mm) REVERT: B 413 TYR cc_start: 0.8709 (m-10) cc_final: 0.8499 (m-80) REVERT: B 414 LYS cc_start: 0.9079 (mtmp) cc_final: 0.8737 (mtmp) REVERT: B 468 ARG cc_start: 0.8639 (ptm-80) cc_final: 0.8322 (ptm-80) REVERT: B 507 ARG cc_start: 0.8962 (mmm-85) cc_final: 0.8645 (mtp85) REVERT: B 552 ARG cc_start: 0.7836 (ptp-170) cc_final: 0.7574 (ptp-170) REVERT: B 565 LEU cc_start: 0.9264 (pp) cc_final: 0.8932 (pp) REVERT: B 568 CYS cc_start: 0.9384 (m) cc_final: 0.8982 (m) REVERT: B 663 ASP cc_start: 0.7766 (p0) cc_final: 0.7471 (p0) REVERT: B 669 GLU cc_start: 0.6852 (tm-30) cc_final: 0.5880 (tm-30) REVERT: B 676 LEU cc_start: 0.9020 (tp) cc_final: 0.8424 (tp) REVERT: C 155 ASN cc_start: 0.8625 (m-40) cc_final: 0.8045 (m-40) REVERT: C 192 GLU cc_start: 0.7215 (mt-10) cc_final: 0.6891 (mt-10) REVERT: C 196 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7305 (mt-10) REVERT: C 219 LEU cc_start: 0.7549 (mm) cc_final: 0.7281 (mt) REVERT: C 229 TYR cc_start: 0.8364 (m-10) cc_final: 0.8063 (m-10) REVERT: C 283 ILE cc_start: 0.9224 (pp) cc_final: 0.8991 (pp) REVERT: C 284 ASP cc_start: 0.8128 (p0) cc_final: 0.7796 (p0) REVERT: C 298 LEU cc_start: 0.9357 (tt) cc_final: 0.9072 (tt) REVERT: C 386 GLU cc_start: 0.7700 (tm-30) cc_final: 0.7442 (tm-30) REVERT: C 405 LEU cc_start: 0.9583 (tp) cc_final: 0.9345 (tp) REVERT: C 408 SER cc_start: 0.8710 (t) cc_final: 0.8456 (p) REVERT: C 449 GLU cc_start: 0.7927 (tp30) cc_final: 0.7456 (tp30) REVERT: C 552 ASP cc_start: 0.7984 (p0) cc_final: 0.7781 (p0) REVERT: C 562 SER cc_start: 0.9377 (m) cc_final: 0.9139 (p) REVERT: C 584 LYS cc_start: 0.9270 (mttt) cc_final: 0.8984 (mttt) REVERT: C 673 ASN cc_start: 0.8732 (m110) cc_final: 0.8510 (m-40) REVERT: C 692 THR cc_start: 0.9084 (p) cc_final: 0.8855 (p) REVERT: C 811 LEU cc_start: 0.9382 (mt) cc_final: 0.9070 (mt) REVERT: C 823 LEU cc_start: 0.9049 (tp) cc_final: 0.8536 (tp) REVERT: C 831 LEU cc_start: 0.9261 (tp) cc_final: 0.9050 (tp) REVERT: C 919 LEU cc_start: 0.8864 (pp) cc_final: 0.8630 (pt) REVERT: C 939 LEU cc_start: 0.9075 (tt) cc_final: 0.8874 (tt) REVERT: C 965 GLU cc_start: 0.8806 (mt-10) cc_final: 0.8327 (mt-10) REVERT: C 1044 ASP cc_start: 0.8787 (m-30) cc_final: 0.8575 (m-30) REVERT: C 1106 LYS cc_start: 0.8662 (mtmm) cc_final: 0.8259 (mttp) REVERT: C 1108 ASN cc_start: 0.7974 (m110) cc_final: 0.7592 (m-40) REVERT: C 1138 THR cc_start: 0.8423 (t) cc_final: 0.7530 (m) REVERT: C 1155 ASP cc_start: 0.8366 (t70) cc_final: 0.8039 (t0) REVERT: C 1174 ASP cc_start: 0.8684 (t0) cc_final: 0.8357 (t0) REVERT: C 1186 ASN cc_start: 0.8499 (m-40) cc_final: 0.8193 (m-40) REVERT: C 1201 TYR cc_start: 0.8868 (m-10) cc_final: 0.8604 (m-80) REVERT: D 87 ILE cc_start: 0.9467 (mt) cc_final: 0.9229 (mt) REVERT: D 104 GLN cc_start: 0.8663 (mp10) cc_final: 0.8430 (mp10) REVERT: D 205 MET cc_start: 0.8978 (ptp) cc_final: 0.8223 (ptt) REVERT: D 220 ILE cc_start: 0.8734 (mt) cc_final: 0.8518 (mm) REVERT: D 259 LEU cc_start: 0.9009 (tp) cc_final: 0.8769 (tt) REVERT: D 284 ASP cc_start: 0.7743 (m-30) cc_final: 0.7520 (m-30) REVERT: D 303 GLN cc_start: 0.9001 (mt0) cc_final: 0.8519 (mt0) REVERT: D 373 ARG cc_start: 0.7621 (ptp-170) cc_final: 0.6747 (ptt90) REVERT: D 387 CYS cc_start: 0.7803 (t) cc_final: 0.7145 (t) REVERT: D 400 GLU cc_start: 0.7252 (tm-30) cc_final: 0.6951 (tm-30) REVERT: D 404 MET cc_start: 0.9023 (ttm) cc_final: 0.8821 (ttm) REVERT: D 412 ASP cc_start: 0.8958 (t0) cc_final: 0.8353 (t0) REVERT: D 449 GLU cc_start: 0.7062 (tp30) cc_final: 0.6465 (tp30) REVERT: D 480 LEU cc_start: 0.9396 (mt) cc_final: 0.9172 (mt) REVERT: D 497 ILE cc_start: 0.9316 (tt) cc_final: 0.8976 (tt) REVERT: D 513 GLU cc_start: 0.8182 (tp30) cc_final: 0.7321 (tp30) REVERT: D 592 LEU cc_start: 0.9348 (mt) cc_final: 0.9042 (mt) REVERT: D 727 ARG cc_start: 0.9196 (ttm170) cc_final: 0.8979 (mtt180) REVERT: D 750 MET cc_start: 0.8756 (mtt) cc_final: 0.8536 (mtm) REVERT: D 837 TYR cc_start: 0.8885 (m-10) cc_final: 0.8108 (m-10) REVERT: D 862 GLU cc_start: 0.8521 (mm-30) cc_final: 0.7688 (mm-30) REVERT: D 1077 GLU cc_start: 0.8385 (mt-10) cc_final: 0.8156 (mt-10) REVERT: D 1160 GLU cc_start: 0.7790 (pt0) cc_final: 0.7405 (pt0) REVERT: D 1192 ASN cc_start: 0.8049 (m-40) cc_final: 0.7831 (m-40) REVERT: E 158 ARG cc_start: 0.8099 (ttm-80) cc_final: 0.7895 (ttm-80) REVERT: E 196 GLU cc_start: 0.7699 (mt-10) cc_final: 0.7187 (mt-10) REVERT: E 224 TRP cc_start: 0.9037 (m100) cc_final: 0.8748 (m100) REVERT: E 358 GLN cc_start: 0.8249 (mm110) cc_final: 0.8022 (mm-40) REVERT: E 366 ASP cc_start: 0.8523 (p0) cc_final: 0.8228 (p0) REVERT: E 386 GLU cc_start: 0.7807 (tm-30) cc_final: 0.7551 (tm-30) REVERT: E 392 ASP cc_start: 0.8721 (p0) cc_final: 0.8435 (p0) REVERT: E 415 GLN cc_start: 0.8679 (mm110) cc_final: 0.8376 (mm-40) REVERT: E 426 ASN cc_start: 0.8693 (m110) cc_final: 0.8443 (m-40) REVERT: E 508 ILE cc_start: 0.9253 (mp) cc_final: 0.9040 (mp) REVERT: E 555 GLN cc_start: 0.8224 (mm-40) cc_final: 0.7955 (mm-40) REVERT: E 562 SER cc_start: 0.9388 (m) cc_final: 0.9169 (m) REVERT: E 592 LEU cc_start: 0.8946 (pp) cc_final: 0.8413 (pp) REVERT: E 616 SER cc_start: 0.8752 (m) cc_final: 0.8502 (p) REVERT: E 632 ASN cc_start: 0.8738 (t0) cc_final: 0.8363 (t0) REVERT: E 647 ARG cc_start: 0.8813 (mtp85) cc_final: 0.8600 (mtt-85) REVERT: E 795 ASP cc_start: 0.7406 (t70) cc_final: 0.6934 (t70) REVERT: E 800 ILE cc_start: 0.8846 (mt) cc_final: 0.8593 (mt) REVERT: E 850 MET cc_start: 0.5412 (tmt) cc_final: 0.4912 (tmm) REVERT: E 928 ASP cc_start: 0.8409 (t0) cc_final: 0.7992 (t0) REVERT: E 965 GLU cc_start: 0.8401 (mt-10) cc_final: 0.8195 (mt-10) REVERT: E 1044 ASP cc_start: 0.8641 (m-30) cc_final: 0.8405 (m-30) REVERT: E 1068 LYS cc_start: 0.9040 (mtpp) cc_final: 0.8828 (mtmt) REVERT: E 1089 ASP cc_start: 0.7886 (t70) cc_final: 0.7620 (t70) REVERT: E 1101 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8144 (mt-10) REVERT: E 1108 ASN cc_start: 0.8667 (m-40) cc_final: 0.8126 (m-40) REVERT: E 1129 THR cc_start: 0.9406 (m) cc_final: 0.8947 (p) REVERT: E 1155 ASP cc_start: 0.8123 (t0) cc_final: 0.7688 (t0) REVERT: E 1192 ASN cc_start: 0.8694 (m110) cc_final: 0.8202 (m-40) REVERT: F 58 SER cc_start: 0.9269 (t) cc_final: 0.8959 (p) REVERT: F 75 ASP cc_start: 0.8418 (m-30) cc_final: 0.7583 (t0) REVERT: F 77 ASP cc_start: 0.8498 (m-30) cc_final: 0.8188 (m-30) REVERT: F 81 ARG cc_start: 0.8960 (ptp-110) cc_final: 0.8228 (ptt180) REVERT: F 95 LYS cc_start: 0.9190 (mttm) cc_final: 0.8503 (tptt) REVERT: F 165 ASP cc_start: 0.7842 (t70) cc_final: 0.7428 (t0) REVERT: F 248 ASN cc_start: 0.8740 (m-40) cc_final: 0.8379 (m-40) REVERT: F 303 GLN cc_start: 0.9088 (mt0) cc_final: 0.8883 (mt0) REVERT: F 310 LYS cc_start: 0.9202 (mttt) cc_final: 0.8879 (mttt) REVERT: F 404 MET cc_start: 0.9143 (ttm) cc_final: 0.8892 (ttm) REVERT: F 405 LEU cc_start: 0.9391 (tp) cc_final: 0.9179 (tp) REVERT: F 412 ASP cc_start: 0.8761 (t0) cc_final: 0.8367 (t0) REVERT: F 428 LEU cc_start: 0.9359 (tp) cc_final: 0.9027 (tt) REVERT: F 480 LEU cc_start: 0.9337 (mt) cc_final: 0.9043 (mt) REVERT: F 495 ASN cc_start: 0.7941 (m-40) cc_final: 0.7684 (m-40) REVERT: F 530 LYS cc_start: 0.9303 (ttmt) cc_final: 0.9076 (ttmm) REVERT: F 538 ASN cc_start: 0.8656 (t0) cc_final: 0.8162 (t0) REVERT: F 552 ASP cc_start: 0.8453 (p0) cc_final: 0.8120 (p0) REVERT: F 627 ASN cc_start: 0.8936 (t0) cc_final: 0.8622 (t0) REVERT: F 634 GLN cc_start: 0.8389 (pm20) cc_final: 0.8182 (mp10) REVERT: F 674 ARG cc_start: 0.8195 (ttm-80) cc_final: 0.7616 (ttm-80) REVERT: F 697 MET cc_start: 0.8660 (ttp) cc_final: 0.8132 (ttm) REVERT: F 782 ASN cc_start: 0.8782 (m110) cc_final: 0.8507 (m-40) REVERT: F 851 PHE cc_start: 0.8433 (m-10) cc_final: 0.8168 (m-10) REVERT: F 1144 ASP cc_start: 0.7285 (t70) cc_final: 0.6414 (t0) REVERT: F 1154 ILE cc_start: 0.9402 (tp) cc_final: 0.9115 (mt) REVERT: F 1181 THR cc_start: 0.9099 (m) cc_final: 0.8872 (p) REVERT: G 196 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7518 (mt-10) REVERT: G 197 ASP cc_start: 0.8411 (t0) cc_final: 0.7944 (t0) REVERT: G 267 THR cc_start: 0.9157 (m) cc_final: 0.8919 (p) REVERT: G 320 ASP cc_start: 0.8566 (t70) cc_final: 0.8071 (t0) REVERT: G 368 ILE cc_start: 0.9260 (tt) cc_final: 0.8988 (tt) REVERT: G 386 GLU cc_start: 0.8156 (tm-30) cc_final: 0.7643 (tm-30) REVERT: G 407 ARG cc_start: 0.8557 (mmt180) cc_final: 0.7451 (mtt180) REVERT: G 422 GLU cc_start: 0.8583 (mt-10) cc_final: 0.8289 (mt-10) REVERT: G 436 LEU cc_start: 0.8534 (pp) cc_final: 0.8276 (mt) REVERT: G 465 ASN cc_start: 0.7738 (p0) cc_final: 0.7430 (p0) REVERT: G 472 LEU cc_start: 0.9342 (tp) cc_final: 0.9120 (tp) REVERT: G 491 THR cc_start: 0.9335 (p) cc_final: 0.8908 (p) REVERT: G 494 THR cc_start: 0.9454 (m) cc_final: 0.9076 (p) REVERT: G 544 VAL cc_start: 0.9054 (t) cc_final: 0.8631 (m) REVERT: G 629 GLN cc_start: 0.8138 (tp40) cc_final: 0.7456 (tp40) REVERT: G 635 GLN cc_start: 0.8437 (mt0) cc_final: 0.8058 (mt0) REVERT: G 675 MET cc_start: 0.8687 (mtp) cc_final: 0.8392 (mtp) REVERT: G 699 ASN cc_start: 0.9236 (t0) cc_final: 0.8874 (t0) REVERT: G 702 SER cc_start: 0.8898 (t) cc_final: 0.8641 (p) REVERT: G 705 ILE cc_start: 0.9229 (mm) cc_final: 0.8914 (mt) REVERT: G 711 VAL cc_start: 0.9459 (t) cc_final: 0.9182 (m) REVERT: G 718 THR cc_start: 0.9151 (m) cc_final: 0.8667 (m) REVERT: G 742 MET cc_start: 0.8870 (tpt) cc_final: 0.8659 (tpp) REVERT: G 788 VAL cc_start: 0.9433 (p) cc_final: 0.9195 (m) REVERT: G 789 ASP cc_start: 0.9019 (p0) cc_final: 0.8748 (p0) REVERT: G 792 GLN cc_start: 0.8373 (mm-40) cc_final: 0.8075 (mm-40) REVERT: G 795 ASP cc_start: 0.7642 (m-30) cc_final: 0.7295 (m-30) REVERT: G 803 THR cc_start: 0.9417 (p) cc_final: 0.9139 (p) REVERT: G 862 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8686 (mm-30) REVERT: G 959 ARG cc_start: 0.8391 (mmt-90) cc_final: 0.7495 (mtm180) REVERT: G 963 GLN cc_start: 0.8892 (tp-100) cc_final: 0.8599 (tp40) REVERT: G 1061 ASP cc_start: 0.8138 (m-30) cc_final: 0.7899 (m-30) REVERT: G 1174 ASP cc_start: 0.8901 (t0) cc_final: 0.8638 (t0) REVERT: G 1186 ASN cc_start: 0.8912 (m-40) cc_final: 0.8666 (m-40) REVERT: G 1201 TYR cc_start: 0.8809 (m-10) cc_final: 0.8500 (m-80) REVERT: H 25 LYS cc_start: 0.9048 (tttm) cc_final: 0.8775 (tttm) REVERT: H 77 ASP cc_start: 0.8178 (m-30) cc_final: 0.7867 (m-30) REVERT: H 107 LYS cc_start: 0.8192 (tttt) cc_final: 0.7868 (tppt) REVERT: H 158 ARG cc_start: 0.7480 (ptm160) cc_final: 0.7252 (tpm170) REVERT: H 165 ASP cc_start: 0.7659 (t70) cc_final: 0.7200 (t70) REVERT: H 205 MET cc_start: 0.8604 (ptp) cc_final: 0.8173 (ptm) REVERT: H 207 LEU cc_start: 0.9098 (tt) cc_final: 0.8823 (tt) REVERT: H 252 LEU cc_start: 0.9006 (tp) cc_final: 0.8786 (tp) REVERT: H 389 GLU cc_start: 0.8384 (pt0) cc_final: 0.7909 (pt0) REVERT: H 404 MET cc_start: 0.8766 (ttm) cc_final: 0.8422 (ttt) REVERT: H 408 SER cc_start: 0.9131 (t) cc_final: 0.8840 (p) REVERT: H 569 LEU cc_start: 0.9593 (tp) cc_final: 0.9377 (tt) REVERT: H 578 ASP cc_start: 0.9017 (t0) cc_final: 0.8710 (t70) REVERT: H 581 SER cc_start: 0.9433 (t) cc_final: 0.9208 (p) REVERT: H 627 ASN cc_start: 0.8790 (t0) cc_final: 0.8398 (t0) REVERT: H 634 GLN cc_start: 0.8105 (pm20) cc_final: 0.7606 (pm20) REVERT: H 782 ASN cc_start: 0.8835 (m110) cc_final: 0.8591 (m110) REVERT: H 800 ILE cc_start: 0.9332 (tp) cc_final: 0.9105 (tp) REVERT: H 839 LYS cc_start: 0.9403 (mttt) cc_final: 0.9129 (mttp) REVERT: H 851 PHE cc_start: 0.7807 (m-10) cc_final: 0.7568 (m-10) REVERT: H 862 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8418 (mm-30) REVERT: H 886 ASP cc_start: 0.7650 (t70) cc_final: 0.7361 (t70) REVERT: H 920 LEU cc_start: 0.8631 (tp) cc_final: 0.8303 (tp) REVERT: H 923 LEU cc_start: 0.9316 (mp) cc_final: 0.8992 (mp) REVERT: H 1077 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7421 (mt-10) REVERT: H 1102 GLU cc_start: 0.8201 (tp30) cc_final: 0.7722 (tp30) REVERT: H 1201 TYR cc_start: 0.8456 (m-10) cc_final: 0.8175 (m-80) REVERT: I 158 ARG cc_start: 0.7947 (ptm-80) cc_final: 0.7592 (ttp80) REVERT: I 165 ASP cc_start: 0.7087 (t0) cc_final: 0.6186 (t0) REVERT: I 197 ASP cc_start: 0.8559 (t0) cc_final: 0.7945 (t0) REVERT: I 203 SER cc_start: 0.8827 (m) cc_final: 0.8430 (t) REVERT: I 205 MET cc_start: 0.9022 (ptm) cc_final: 0.8777 (ptm) REVERT: I 224 TRP cc_start: 0.8548 (m100) cc_final: 0.8175 (m100) REVERT: I 295 SER cc_start: 0.9436 (t) cc_final: 0.9077 (m) REVERT: I 303 GLN cc_start: 0.8667 (mm-40) cc_final: 0.8151 (mm-40) REVERT: I 320 ASP cc_start: 0.8745 (t70) cc_final: 0.8497 (t0) REVERT: I 373 ARG cc_start: 0.7441 (ttm170) cc_final: 0.6855 (ttt180) REVERT: I 407 ARG cc_start: 0.8564 (mmt180) cc_final: 0.7102 (mtm180) REVERT: I 414 THR cc_start: 0.8525 (p) cc_final: 0.8070 (p) REVERT: I 415 GLN cc_start: 0.8824 (mm-40) cc_final: 0.8495 (mm-40) REVERT: I 439 THR cc_start: 0.7771 (p) cc_final: 0.7490 (p) REVERT: I 530 LYS cc_start: 0.8811 (mtmt) cc_final: 0.8559 (mtpt) REVERT: I 541 VAL cc_start: 0.9411 (p) cc_final: 0.9180 (p) REVERT: I 565 LYS cc_start: 0.9226 (ttmt) cc_final: 0.9001 (ttmm) REVERT: I 627 ASN cc_start: 0.8867 (t0) cc_final: 0.8152 (t0) REVERT: I 630 LEU cc_start: 0.9099 (mt) cc_final: 0.8840 (mp) REVERT: I 632 ASN cc_start: 0.8796 (t0) cc_final: 0.8537 (m-40) REVERT: I 661 THR cc_start: 0.9596 (m) cc_final: 0.9385 (p) REVERT: I 705 ILE cc_start: 0.9329 (mm) cc_final: 0.8797 (mt) REVERT: I 727 ARG cc_start: 0.8201 (ttm-80) cc_final: 0.7656 (ttm-80) REVERT: I 789 ASP cc_start: 0.8700 (p0) cc_final: 0.8154 (p0) REVERT: I 792 GLN cc_start: 0.8543 (mm-40) cc_final: 0.8247 (mm-40) REVERT: I 795 ASP cc_start: 0.8234 (m-30) cc_final: 0.8031 (m-30) REVERT: I 814 ASP cc_start: 0.8725 (t70) cc_final: 0.8201 (t0) REVERT: I 839 LYS cc_start: 0.8577 (mtmt) cc_final: 0.8129 (ttpp) REVERT: I 852 THR cc_start: 0.9177 (m) cc_final: 0.8948 (t) REVERT: I 861 ARG cc_start: 0.8682 (ttp-170) cc_final: 0.8470 (ttp-110) REVERT: I 910 LYS cc_start: 0.9106 (mttt) cc_final: 0.8895 (mtpp) REVERT: I 959 ARG cc_start: 0.8705 (mmt-90) cc_final: 0.7982 (mmt90) REVERT: I 981 ASN cc_start: 0.9021 (m-40) cc_final: 0.8809 (m-40) REVERT: I 1135 TYR cc_start: 0.9340 (m-80) cc_final: 0.9060 (m-80) REVERT: I 1174 ASP cc_start: 0.9191 (t0) cc_final: 0.7434 (t70) REVERT: I 1176 ASN cc_start: 0.8785 (m-40) cc_final: 0.8546 (p0) REVERT: I 1186 ASN cc_start: 0.8941 (m-40) cc_final: 0.8505 (m-40) REVERT: J 58 SER cc_start: 0.8671 (t) cc_final: 0.8215 (p) REVERT: J 65 ASP cc_start: 0.7344 (p0) cc_final: 0.6558 (t70) REVERT: J 95 LYS cc_start: 0.9152 (mttm) cc_final: 0.8303 (tptt) REVERT: J 106 MET cc_start: 0.6594 (ttp) cc_final: 0.6329 (ttm) REVERT: J 196 GLU cc_start: 0.8021 (pt0) cc_final: 0.7763 (pt0) REVERT: J 230 GLN cc_start: 0.8524 (mt0) cc_final: 0.8258 (mt0) REVERT: J 268 ASP cc_start: 0.8625 (m-30) cc_final: 0.8379 (m-30) REVERT: J 283 ILE cc_start: 0.8661 (tt) cc_final: 0.8413 (tt) REVERT: J 284 ASP cc_start: 0.7552 (m-30) cc_final: 0.7352 (m-30) REVERT: J 314 SER cc_start: 0.8531 (p) cc_final: 0.8044 (m) REVERT: J 418 GLN cc_start: 0.8650 (mt0) cc_final: 0.8424 (mt0) REVERT: J 422 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7618 (mt-10) REVERT: J 439 THR cc_start: 0.8802 (p) cc_final: 0.8593 (p) REVERT: J 478 THR cc_start: 0.9540 (m) cc_final: 0.9200 (p) REVERT: J 495 ASN cc_start: 0.9072 (m-40) cc_final: 0.8846 (m-40) REVERT: J 552 ASP cc_start: 0.7883 (p0) cc_final: 0.7590 (p0) REVERT: J 688 THR cc_start: 0.8464 (p) cc_final: 0.8026 (p) REVERT: J 694 ASP cc_start: 0.9011 (p0) cc_final: 0.8557 (p0) REVERT: J 699 ASN cc_start: 0.9156 (t0) cc_final: 0.8900 (t0) REVERT: J 789 ASP cc_start: 0.8450 (m-30) cc_final: 0.8136 (m-30) REVERT: J 862 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7387 (mm-30) REVERT: J 957 ILE cc_start: 0.9296 (mt) cc_final: 0.8898 (mt) REVERT: J 974 LEU cc_start: 0.9567 (mp) cc_final: 0.9299 (mp) REVERT: J 1019 THR cc_start: 0.8970 (m) cc_final: 0.8074 (p) REVERT: J 1028 GLU cc_start: 0.7853 (pt0) cc_final: 0.7267 (mm-30) REVERT: J 1033 ASP cc_start: 0.8022 (t70) cc_final: 0.7480 (t0) REVERT: J 1143 ASN cc_start: 0.7449 (p0) cc_final: 0.7107 (p0) REVERT: J 1149 THR cc_start: 0.9717 (p) cc_final: 0.9506 (p) REVERT: J 1155 ASP cc_start: 0.8799 (p0) cc_final: 0.8585 (p0) REVERT: J 1186 ASN cc_start: 0.8565 (m-40) cc_final: 0.8349 (m-40) REVERT: J 1200 THR cc_start: 0.8777 (p) cc_final: 0.8542 (t) REVERT: J 1211 ARG cc_start: 0.8067 (mtp-110) cc_final: 0.7845 (mtp85) REVERT: K 155 ASN cc_start: 0.9204 (t0) cc_final: 0.8779 (t0) REVERT: K 362 THR cc_start: 0.9406 (m) cc_final: 0.9156 (p) REVERT: K 366 ASP cc_start: 0.8752 (p0) cc_final: 0.8424 (p0) REVERT: K 386 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7249 (tm-30) REVERT: K 396 LEU cc_start: 0.9233 (tp) cc_final: 0.8999 (tp) REVERT: K 403 ILE cc_start: 0.9100 (OUTLIER) cc_final: 0.8859 (mp) REVERT: K 492 VAL cc_start: 0.9590 (t) cc_final: 0.9360 (p) REVERT: K 494 THR cc_start: 0.9369 (m) cc_final: 0.8919 (p) REVERT: K 499 THR cc_start: 0.8905 (p) cc_final: 0.8697 (t) REVERT: K 552 ASP cc_start: 0.8328 (p0) cc_final: 0.8126 (p0) REVERT: K 562 SER cc_start: 0.9340 (m) cc_final: 0.9053 (m) REVERT: K 597 GLU cc_start: 0.8801 (mm-30) cc_final: 0.8519 (mm-30) REVERT: K 627 ASN cc_start: 0.9128 (t0) cc_final: 0.8861 (t0) REVERT: K 632 ASN cc_start: 0.8875 (t0) cc_final: 0.8261 (m-40) REVERT: K 717 MET cc_start: 0.9201 (tpp) cc_final: 0.8999 (tpp) REVERT: K 739 VAL cc_start: 0.9517 (t) cc_final: 0.9223 (p) REVERT: K 741 THR cc_start: 0.8935 (t) cc_final: 0.8693 (t) REVERT: K 844 LEU cc_start: 0.9263 (pp) cc_final: 0.9022 (pp) REVERT: K 889 ARG cc_start: 0.8443 (tpp80) cc_final: 0.8184 (tpt-90) REVERT: K 1050 ASP cc_start: 0.7449 (m-30) cc_final: 0.7220 (m-30) REVERT: K 1096 GLU cc_start: 0.8382 (tt0) cc_final: 0.7986 (tt0) REVERT: K 1138 THR cc_start: 0.8231 (t) cc_final: 0.7389 (m) REVERT: K 1176 ASN cc_start: 0.8841 (m-40) cc_final: 0.8564 (m110) REVERT: K 1183 ASP cc_start: 0.7680 (p0) cc_final: 0.7163 (p0) REVERT: K 1201 TYR cc_start: 0.9014 (m-10) cc_final: 0.8216 (m-80) REVERT: L 75 ASP cc_start: 0.8228 (m-30) cc_final: 0.7978 (m-30) REVERT: L 94 THR cc_start: 0.8760 (m) cc_final: 0.8514 (p) REVERT: L 95 LYS cc_start: 0.9170 (mttm) cc_final: 0.8705 (tptt) REVERT: L 109 THR cc_start: 0.8446 (m) cc_final: 0.8176 (p) REVERT: L 168 ARG cc_start: 0.8215 (ttm-80) cc_final: 0.7929 (tpp-160) REVERT: L 192 GLU cc_start: 0.8218 (tt0) cc_final: 0.7942 (tt0) REVERT: L 195 ILE cc_start: 0.9462 (mt) cc_final: 0.9150 (mt) REVERT: L 225 PHE cc_start: 0.8747 (m-80) cc_final: 0.8482 (m-80) REVERT: L 315 SER cc_start: 0.8503 (t) cc_final: 0.8044 (p) REVERT: L 331 ARG cc_start: 0.8582 (mtp-110) cc_final: 0.8216 (mtm110) REVERT: L 371 LEU cc_start: 0.9211 (mt) cc_final: 0.8962 (mt) REVERT: L 388 MET cc_start: 0.8436 (tpp) cc_final: 0.8052 (mmm) REVERT: L 412 ASP cc_start: 0.8820 (t0) cc_final: 0.8591 (t0) REVERT: L 439 THR cc_start: 0.8179 (p) cc_final: 0.7941 (p) REVERT: L 488 LEU cc_start: 0.8597 (mp) cc_final: 0.8383 (mm) REVERT: L 530 LYS cc_start: 0.9028 (ttmp) cc_final: 0.8747 (tppp) REVERT: L 538 ASN cc_start: 0.8897 (t0) cc_final: 0.8606 (t0) REVERT: L 620 VAL cc_start: 0.9572 (OUTLIER) cc_final: 0.9257 (p) REVERT: L 627 ASN cc_start: 0.9052 (t0) cc_final: 0.8850 (t0) REVERT: L 674 ARG cc_start: 0.8326 (ttm-80) cc_final: 0.7969 (ttm-80) REVERT: L 689 VAL cc_start: 0.8484 (t) cc_final: 0.8271 (t) REVERT: L 740 LYS cc_start: 0.8826 (tptp) cc_final: 0.8589 (tptt) REVERT: L 814 ASP cc_start: 0.8584 (t70) cc_final: 0.8357 (t0) REVERT: L 921 ASP cc_start: 0.8941 (m-30) cc_final: 0.8696 (m-30) REVERT: L 933 ASP cc_start: 0.8295 (t70) cc_final: 0.8083 (t0) REVERT: L 949 HIS cc_start: 0.7936 (m-70) cc_final: 0.7688 (m90) REVERT: L 982 LEU cc_start: 0.8401 (tt) cc_final: 0.8176 (tt) REVERT: L 990 ASN cc_start: 0.8233 (t0) cc_final: 0.7969 (t0) REVERT: L 1032 ILE cc_start: 0.9056 (tp) cc_final: 0.8826 (mm) REVERT: L 1040 ASP cc_start: 0.8320 (p0) cc_final: 0.8108 (p0) REVERT: L 1089 ASP cc_start: 0.8575 (m-30) cc_final: 0.8219 (t70) REVERT: L 1101 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8325 (mt-10) REVERT: L 1102 GLU cc_start: 0.8243 (tp30) cc_final: 0.8019 (tp30) REVERT: L 1181 THR cc_start: 0.9284 (m) cc_final: 0.8993 (p) outliers start: 43 outliers final: 11 residues processed: 4907 average time/residue: 0.9675 time to fit residues: 8255.2437 Evaluate side-chains 3444 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 3431 time to evaluate : 8.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain I residue 950 VAL Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 620 VAL Chi-restraints excluded: chain L residue 775 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 1106 optimal weight: 6.9990 chunk 992 optimal weight: 2.9990 chunk 550 optimal weight: 10.0000 chunk 339 optimal weight: 0.0970 chunk 669 optimal weight: 1.9990 chunk 530 optimal weight: 30.0000 chunk 1026 optimal weight: 30.0000 chunk 397 optimal weight: 6.9990 chunk 624 optimal weight: 6.9990 chunk 764 optimal weight: 6.9990 chunk 1189 optimal weight: 20.0000 overall best weight: 3.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 28 HIS A 51 HIS A 148 GLN A 321 GLN A 323 HIS A 454 GLN ** A 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 553 ASN A 710 ASN ** A 890 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1012 ASN A1058 HIS A1088 GLN A1099 HIS A1177 ASN A1206 HIS B 315 HIS B 433 GLN B 493 ASN B 692 HIS C 155 ASN ** C 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 455 GLN C 495 ASN C 614 GLN C 663 GLN C 667 ASN C 854 ASN C1080 HIS C1123 GLN C1134 HIS D 31 ASN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 113 ASN D 241 ASN D 410 HIS D 421 ASN D 425 ASN D 454 GLN D 458 HIS D 519 GLN ** D 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 595 GLN D 617 HIS D 649 ASN D 713 ASN ** D 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 835 HIS ** D 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 854 ASN D 890 GLN D 962 GLN D1186 ASN D1192 ASN ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 461 ASN E 495 ASN E 595 GLN E 649 ASN E 716 ASN E 776 GLN E 782 ASN ** E 804 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 835 HIS ** E 873 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1036 ASN ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 230 GLN F 410 HIS F 415 GLN F 425 ASN F 454 GLN F 591 ASN F 617 HIS ** F 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 713 ASN F 748 GLN F 830 ASN F 835 HIS F 836 HIS F 854 ASN F 958 HIS F 962 GLN F 973 ASN F1010 ASN F1053 GLN F1150 ASN G 287 GLN G 356 ASN G 425 ASN G 455 GLN G 506 GLN G 555 GLN ** G 559 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 649 ASN G 667 ASN G 682 GLN G 713 ASN G 716 ASN ** G 873 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 875 GLN ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 958 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 962 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 973 ASN G1036 ASN G1080 HIS G1123 GLN H 31 ASN H 241 ASN H 303 GLN H 358 GLN H 410 HIS H 425 ASN ** H 454 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 458 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 591 ASN H 748 GLN ** H 792 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 830 ASN ** H 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 854 ASN H 890 GLN H 949 HIS H1091 GLN H1142 ASN H1192 ASN H1198 ASN ** I 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 356 ASN I 425 ASN I 455 GLN I 495 ASN I 519 GLN I 559 HIS I 645 HIS ** I 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 667 ASN I 940 GLN ** I 958 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 973 ASN I1036 ASN I1080 HIS I1091 GLN I1123 GLN J 31 ASN J 41 GLN J 123 ASN J 241 ASN J 358 GLN J 410 HIS J 425 ASN J 454 GLN J 458 HIS J 559 HIS J 591 ASN J 713 ASN J 738 GLN J 748 GLN J 835 HIS J 854 ASN J 890 GLN J 903 HIS J 949 HIS ** J 973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1091 GLN J1176 ASN J1198 ASN K 287 GLN ** K 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 356 ASN K 415 GLN K 455 GLN K 506 GLN K 559 HIS K 649 ASN K 667 ASN ** K 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 776 GLN K 940 GLN K 944 ASN K 958 HIS ** K 962 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1091 GLN K1108 ASN K1123 GLN L 31 ASN L 410 HIS L 425 ASN L 454 GLN L 591 ASN L 617 HIS L 649 ASN L 713 ASN L 738 GLN ** L 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 835 HIS L 848 ASN L 854 ASN L 890 GLN L 949 HIS L 958 HIS L1150 ASN L1192 ASN Total number of N/Q/H flips: 176 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8402 moved from start: 0.2447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 103989 Z= 0.232 Angle : 0.673 13.573 142484 Z= 0.335 Chirality : 0.045 0.236 16582 Planarity : 0.006 0.065 18533 Dihedral : 5.574 87.713 14251 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 12.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 3.49 % Allowed : 12.45 % Favored : 84.05 % 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: -2.73 (0.07), residues: 13114 helix: -1.73 (0.07), residues: 4752 sheet: -1.88 (0.15), residues: 1108 loop : -1.84 (0.07), residues: 7254 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP A 913 HIS 0.014 0.001 HIS I 804 PHE 0.048 0.002 PHE C1004 TYR 0.026 0.002 TYR H 525 ARG 0.008 0.001 ARG D 647 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4110 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 3718 time to evaluate : 8.462 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: A 3 GLU cc_start: 0.7807 (pm20) cc_final: 0.7502 (pm20) REVERT: A 50 ASP cc_start: 0.8543 (t0) cc_final: 0.8011 (t0) REVERT: A 69 ASP cc_start: 0.7888 (t70) cc_final: 0.7553 (t0) REVERT: A 72 LYS cc_start: 0.8685 (mmmt) cc_final: 0.8280 (mttm) REVERT: A 104 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8834 (pp) REVERT: A 136 SER cc_start: 0.9119 (t) cc_final: 0.8844 (p) REVERT: A 140 LYS cc_start: 0.9264 (mttm) cc_final: 0.9007 (mttm) REVERT: A 152 ASP cc_start: 0.8696 (t0) cc_final: 0.8397 (t0) REVERT: A 174 VAL cc_start: 0.8696 (m) cc_final: 0.8232 (t) REVERT: A 200 LYS cc_start: 0.9257 (ptmm) cc_final: 0.9029 (ptmt) REVERT: A 249 ASP cc_start: 0.8347 (t0) cc_final: 0.8081 (t0) REVERT: A 425 GLN cc_start: 0.8151 (mm-40) cc_final: 0.7306 (mm-40) REVERT: A 454 GLN cc_start: 0.8018 (OUTLIER) cc_final: 0.7782 (mm-40) REVERT: A 521 MET cc_start: 0.4251 (ptt) cc_final: 0.3473 (ppp) REVERT: A 542 GLN cc_start: 0.7957 (mm110) cc_final: 0.7206 (mt0) REVERT: A 553 ASN cc_start: 0.8713 (m110) cc_final: 0.8402 (m-40) REVERT: A 612 MET cc_start: 0.9086 (mtp) cc_final: 0.8750 (mtp) REVERT: A 614 GLU cc_start: 0.8551 (tt0) cc_final: 0.8166 (tt0) REVERT: A 620 ASN cc_start: 0.7388 (t0) cc_final: 0.6972 (t0) REVERT: A 622 ASP cc_start: 0.7049 (t0) cc_final: 0.6805 (t0) REVERT: A 710 ASN cc_start: 0.9078 (m110) cc_final: 0.8513 (m110) REVERT: A 733 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8197 (ttm-80) REVERT: A 761 GLU cc_start: 0.8249 (mt-10) cc_final: 0.8000 (mt-10) REVERT: A 764 THR cc_start: 0.9213 (m) cc_final: 0.8960 (p) REVERT: A 776 ASN cc_start: 0.7746 (t0) cc_final: 0.7389 (t0) REVERT: A 789 LYS cc_start: 0.9176 (mttt) cc_final: 0.8911 (mmmm) REVERT: A 840 ASN cc_start: 0.8945 (t0) cc_final: 0.8650 (t0) REVERT: A 854 TYR cc_start: 0.8714 (t80) cc_final: 0.8389 (t80) REVERT: A 860 TYR cc_start: 0.6843 (t80) cc_final: 0.6635 (t80) REVERT: A 915 ASP cc_start: 0.7679 (t0) cc_final: 0.7386 (t0) REVERT: A 937 LEU cc_start: 0.8784 (mt) cc_final: 0.8438 (mm) REVERT: A 991 LEU cc_start: 0.7614 (tp) cc_final: 0.7373 (tp) REVERT: A 999 ARG cc_start: 0.7507 (mtp180) cc_final: 0.7188 (mtm180) REVERT: A 1000 TYR cc_start: 0.8498 (t80) cc_final: 0.8154 (t80) REVERT: A 1102 LYS cc_start: 0.9222 (mmtm) cc_final: 0.8920 (mmtm) REVERT: A 1138 THR cc_start: 0.9020 (m) cc_final: 0.8781 (m) REVERT: A 1150 GLU cc_start: 0.8516 (mp0) cc_final: 0.8309 (mp0) REVERT: A 1161 MET cc_start: 0.8879 (mmm) cc_final: 0.8033 (mmm) REVERT: A 1165 GLU cc_start: 0.8364 (mt-10) cc_final: 0.7689 (mt-10) REVERT: A 1233 LEU cc_start: 0.9352 (mt) cc_final: 0.8807 (mm) REVERT: A 1234 LYS cc_start: 0.9132 (mttt) cc_final: 0.8695 (mtmm) REVERT: A 1237 CYS cc_start: 0.9195 (m) cc_final: 0.8959 (m) REVERT: A 1254 THR cc_start: 0.9117 (m) cc_final: 0.8865 (p) REVERT: A 1257 ASP cc_start: 0.8279 (m-30) cc_final: 0.7965 (m-30) REVERT: A 1272 ARG cc_start: 0.8757 (mtm110) cc_final: 0.8112 (ttm-80) REVERT: B 35 ASP cc_start: 0.7919 (m-30) cc_final: 0.7676 (m-30) REVERT: B 61 LEU cc_start: 0.9379 (tp) cc_final: 0.9150 (tp) REVERT: B 65 LEU cc_start: 0.9484 (mt) cc_final: 0.9173 (mt) REVERT: B 198 LEU cc_start: 0.9533 (pp) cc_final: 0.9304 (pp) REVERT: B 211 VAL cc_start: 0.8917 (OUTLIER) cc_final: 0.8711 (t) REVERT: B 237 LEU cc_start: 0.8914 (mp) cc_final: 0.8614 (mt) REVERT: B 290 VAL cc_start: 0.9056 (t) cc_final: 0.8729 (t) REVERT: B 299 GLU cc_start: 0.8176 (tp30) cc_final: 0.7861 (tp30) REVERT: B 319 THR cc_start: 0.8871 (p) cc_final: 0.8408 (m) REVERT: B 328 GLN cc_start: 0.8322 (mp10) cc_final: 0.7819 (mp10) REVERT: B 348 LEU cc_start: 0.9374 (mm) cc_final: 0.9054 (mm) REVERT: B 367 LEU cc_start: 0.8300 (pp) cc_final: 0.8078 (pt) REVERT: B 379 HIS cc_start: 0.8520 (m90) cc_final: 0.8023 (m90) REVERT: B 468 ARG cc_start: 0.8654 (ptm-80) cc_final: 0.8445 (ptm-80) REVERT: B 507 ARG cc_start: 0.8819 (mmm-85) cc_final: 0.8427 (mtp-110) REVERT: B 535 GLN cc_start: 0.8095 (tt0) cc_final: 0.7840 (tt0) REVERT: B 545 HIS cc_start: 0.9100 (p-80) cc_final: 0.8898 (p90) REVERT: B 564 LEU cc_start: 0.9439 (mp) cc_final: 0.8846 (mp) REVERT: B 568 CYS cc_start: 0.9214 (m) cc_final: 0.8754 (m) REVERT: B 637 TYR cc_start: 0.8457 (m-10) cc_final: 0.7662 (m-80) REVERT: B 647 LEU cc_start: 0.9148 (tm) cc_final: 0.8903 (tm) REVERT: B 663 ASP cc_start: 0.7644 (p0) cc_final: 0.7351 (p0) REVERT: B 669 GLU cc_start: 0.7530 (tm-30) cc_final: 0.6318 (tm-30) REVERT: B 713 GLU cc_start: 0.7800 (tp30) cc_final: 0.7058 (tp30) REVERT: C 152 MET cc_start: 0.8180 (tpp) cc_final: 0.7967 (tpp) REVERT: C 155 ASN cc_start: 0.8604 (m110) cc_final: 0.8104 (m110) REVERT: C 283 ILE cc_start: 0.9242 (pp) cc_final: 0.8843 (pp) REVERT: C 284 ASP cc_start: 0.8131 (p0) cc_final: 0.7274 (p0) REVERT: C 303 GLN cc_start: 0.8852 (tt0) cc_final: 0.8604 (mt0) REVERT: C 373 ARG cc_start: 0.8607 (ttm-80) cc_final: 0.7229 (ttp80) REVERT: C 386 GLU cc_start: 0.7766 (tm-30) cc_final: 0.7383 (tm-30) REVERT: C 405 LEU cc_start: 0.9534 (tp) cc_final: 0.9276 (tp) REVERT: C 408 SER cc_start: 0.8545 (t) cc_final: 0.8280 (p) REVERT: C 516 ARG cc_start: 0.7811 (ttm-80) cc_final: 0.7161 (mmp80) REVERT: C 562 SER cc_start: 0.9344 (m) cc_final: 0.9115 (p) REVERT: C 686 ARG cc_start: 0.8086 (mtp-110) cc_final: 0.7757 (mtt-85) REVERT: C 692 THR cc_start: 0.9075 (p) cc_final: 0.8835 (p) REVERT: C 702 SER cc_start: 0.9297 (t) cc_final: 0.9039 (m) REVERT: C 727 ARG cc_start: 0.8804 (tpp80) cc_final: 0.8572 (tpp80) REVERT: C 811 LEU cc_start: 0.9450 (mt) cc_final: 0.9130 (mt) REVERT: C 919 LEU cc_start: 0.8689 (pp) cc_final: 0.8433 (pp) REVERT: C 972 MET cc_start: 0.7318 (mtt) cc_final: 0.7110 (mtt) REVERT: C 1044 ASP cc_start: 0.8792 (m-30) cc_final: 0.8541 (m-30) REVERT: C 1078 LEU cc_start: 0.8386 (OUTLIER) cc_final: 0.8182 (pp) REVERT: C 1108 ASN cc_start: 0.8014 (m110) cc_final: 0.7559 (m110) REVERT: C 1155 ASP cc_start: 0.8436 (t70) cc_final: 0.8032 (t0) REVERT: C 1174 ASP cc_start: 0.8828 (t0) cc_final: 0.8346 (t0) REVERT: C 1186 ASN cc_start: 0.8264 (m-40) cc_final: 0.8053 (m-40) REVERT: D 107 LYS cc_start: 0.8410 (mmmm) cc_final: 0.8102 (tptm) REVERT: D 168 ARG cc_start: 0.8442 (mmt180) cc_final: 0.8069 (tpp80) REVERT: D 205 MET cc_start: 0.8813 (ptp) cc_final: 0.8478 (ptp) REVERT: D 229 TYR cc_start: 0.9078 (m-80) cc_final: 0.8878 (m-80) REVERT: D 284 ASP cc_start: 0.7749 (m-30) cc_final: 0.7515 (m-30) REVERT: D 313 LYS cc_start: 0.9012 (mmmm) cc_final: 0.8805 (mtpp) REVERT: D 373 ARG cc_start: 0.7545 (ptp-170) cc_final: 0.6859 (ptt90) REVERT: D 387 CYS cc_start: 0.7556 (t) cc_final: 0.7080 (t) REVERT: D 400 GLU cc_start: 0.7297 (tm-30) cc_final: 0.7051 (tm-30) REVERT: D 412 ASP cc_start: 0.8868 (t0) cc_final: 0.8393 (t0) REVERT: D 421 ASN cc_start: 0.8441 (OUTLIER) cc_final: 0.7811 (t0) REVERT: D 427 LEU cc_start: 0.9204 (mt) cc_final: 0.8999 (mt) REVERT: D 437 ARG cc_start: 0.8694 (mmt90) cc_final: 0.8395 (mmt90) REVERT: D 449 GLU cc_start: 0.6803 (tp30) cc_final: 0.6230 (tp30) REVERT: D 489 ASP cc_start: 0.8434 (t0) cc_final: 0.8193 (t0) REVERT: D 497 ILE cc_start: 0.9255 (tt) cc_final: 0.9030 (tt) REVERT: D 498 THR cc_start: 0.9054 (m) cc_final: 0.8596 (p) REVERT: D 513 GLU cc_start: 0.7733 (tp30) cc_final: 0.7277 (tp30) REVERT: D 592 LEU cc_start: 0.9327 (mt) cc_final: 0.9029 (mt) REVERT: D 837 TYR cc_start: 0.8878 (m-10) cc_final: 0.8337 (m-10) REVERT: D 850 MET cc_start: 0.8838 (ttm) cc_final: 0.8370 (ttt) REVERT: D 865 VAL cc_start: 0.9182 (t) cc_final: 0.8729 (m) REVERT: D 920 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8843 (mp) REVERT: D 930 ARG cc_start: 0.8745 (mtm-85) cc_final: 0.8267 (mtm180) REVERT: D 949 HIS cc_start: 0.8262 (m-70) cc_final: 0.8003 (m-70) REVERT: D 1146 LEU cc_start: 0.9484 (tp) cc_final: 0.9165 (tp) REVERT: D 1192 ASN cc_start: 0.8190 (m110) cc_final: 0.7968 (m-40) REVERT: D 1195 TYR cc_start: 0.8833 (OUTLIER) cc_final: 0.8582 (t80) REVERT: D 1198 ASN cc_start: 0.8248 (t0) cc_final: 0.8044 (m-40) REVERT: E 158 ARG cc_start: 0.7996 (ttm-80) cc_final: 0.7763 (ttm-80) REVERT: E 166 ASP cc_start: 0.8537 (t0) cc_final: 0.8145 (t0) REVERT: E 168 ARG cc_start: 0.8024 (ttm110) cc_final: 0.7752 (ttm-80) REVERT: E 182 TYR cc_start: 0.9047 (m-80) cc_final: 0.8721 (m-80) REVERT: E 196 GLU cc_start: 0.7472 (mt-10) cc_final: 0.7174 (mt-10) REVERT: E 224 TRP cc_start: 0.9148 (m100) cc_final: 0.8861 (m100) REVERT: E 284 ASP cc_start: 0.8307 (OUTLIER) cc_final: 0.7994 (p0) REVERT: E 329 MET cc_start: 0.8350 (mmm) cc_final: 0.7810 (mmm) REVERT: E 366 ASP cc_start: 0.8506 (p0) cc_final: 0.8261 (p0) REVERT: E 386 GLU cc_start: 0.7876 (tm-30) cc_final: 0.7548 (tm-30) REVERT: E 392 ASP cc_start: 0.8643 (p0) cc_final: 0.8396 (p0) REVERT: E 575 MET cc_start: 0.9448 (mmm) cc_final: 0.9182 (mmm) REVERT: E 616 SER cc_start: 0.8849 (m) cc_final: 0.8581 (p) REVERT: E 632 ASN cc_start: 0.8772 (t0) cc_final: 0.8373 (t0) REVERT: E 640 ARG cc_start: 0.8970 (ptm-80) cc_final: 0.8749 (ptm160) REVERT: E 647 ARG cc_start: 0.8881 (mtp85) cc_final: 0.8569 (mtt-85) REVERT: E 795 ASP cc_start: 0.7002 (t70) cc_final: 0.6495 (t70) REVERT: E 839 LYS cc_start: 0.8789 (ttpt) cc_final: 0.8342 (ttpp) REVERT: E 856 ARG cc_start: 0.8444 (mtp85) cc_final: 0.7936 (ttm-80) REVERT: E 862 GLU cc_start: 0.8606 (mm-30) cc_final: 0.7972 (mm-30) REVERT: E 876 ASP cc_start: 0.8388 (OUTLIER) cc_final: 0.7954 (p0) REVERT: E 1019 THR cc_start: 0.9520 (OUTLIER) cc_final: 0.9257 (t) REVERT: E 1028 GLU cc_start: 0.6338 (mm-30) cc_final: 0.6030 (mm-30) REVERT: E 1108 ASN cc_start: 0.8580 (m-40) cc_final: 0.8134 (m-40) REVERT: E 1128 ILE cc_start: 0.8311 (OUTLIER) cc_final: 0.7996 (mm) REVERT: E 1129 THR cc_start: 0.9383 (m) cc_final: 0.8935 (p) REVERT: F 58 SER cc_start: 0.9259 (t) cc_final: 0.8972 (p) REVERT: F 75 ASP cc_start: 0.8326 (m-30) cc_final: 0.7486 (t0) REVERT: F 77 ASP cc_start: 0.8444 (m-30) cc_final: 0.8171 (m-30) REVERT: F 81 ARG cc_start: 0.8943 (ptp-110) cc_final: 0.8193 (ptt180) REVERT: F 95 LYS cc_start: 0.9104 (mttm) cc_final: 0.8844 (tptt) REVERT: F 165 ASP cc_start: 0.7808 (t70) cc_final: 0.7435 (t0) REVERT: F 168 ARG cc_start: 0.8358 (mmm160) cc_final: 0.7820 (mtt-85) REVERT: F 183 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8747 (tt) REVERT: F 205 MET cc_start: 0.8912 (OUTLIER) cc_final: 0.8711 (ptp) REVERT: F 248 ASN cc_start: 0.8865 (m-40) cc_final: 0.8420 (m-40) REVERT: F 310 LYS cc_start: 0.9211 (mttt) cc_final: 0.8929 (mttt) REVERT: F 315 SER cc_start: 0.8996 (t) cc_final: 0.8635 (p) REVERT: F 404 MET cc_start: 0.8974 (ttm) cc_final: 0.8482 (ttt) REVERT: F 409 MET cc_start: 0.8898 (ptm) cc_final: 0.8659 (ptm) REVERT: F 412 ASP cc_start: 0.8813 (t0) cc_final: 0.8527 (t0) REVERT: F 530 LYS cc_start: 0.9226 (ttmt) cc_final: 0.9022 (ttmm) REVERT: F 538 ASN cc_start: 0.8507 (t0) cc_final: 0.8045 (t0) REVERT: F 552 ASP cc_start: 0.8574 (p0) cc_final: 0.8192 (p0) REVERT: F 627 ASN cc_start: 0.9097 (t0) cc_final: 0.8785 (t0) REVERT: F 697 MET cc_start: 0.8915 (ttp) cc_final: 0.8475 (ttm) REVERT: F 727 ARG cc_start: 0.8971 (ttm-80) cc_final: 0.8744 (mtt180) REVERT: F 1106 LYS cc_start: 0.9105 (mttt) cc_final: 0.8781 (mmtm) REVERT: F 1144 ASP cc_start: 0.7211 (t70) cc_final: 0.6532 (t70) REVERT: F 1154 ILE cc_start: 0.9413 (tp) cc_final: 0.9076 (mt) REVERT: G 247 THR cc_start: 0.8962 (m) cc_final: 0.8443 (p) REVERT: G 267 THR cc_start: 0.9129 (m) cc_final: 0.8903 (p) REVERT: G 320 ASP cc_start: 0.8502 (t70) cc_final: 0.8125 (t0) REVERT: G 386 GLU cc_start: 0.8202 (tm-30) cc_final: 0.7485 (tm-30) REVERT: G 407 ARG cc_start: 0.8599 (mmt180) cc_final: 0.7488 (mtt180) REVERT: G 422 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8408 (mt-10) REVERT: G 436 LEU cc_start: 0.8642 (pp) cc_final: 0.8254 (mt) REVERT: G 465 ASN cc_start: 0.7801 (p0) cc_final: 0.7495 (p0) REVERT: G 491 THR cc_start: 0.8982 (p) cc_final: 0.8769 (p) REVERT: G 544 VAL cc_start: 0.9104 (t) cc_final: 0.8744 (m) REVERT: G 546 SER cc_start: 0.8612 (t) cc_final: 0.8304 (t) REVERT: G 626 LEU cc_start: 0.9177 (mp) cc_final: 0.8859 (mp) REVERT: G 629 GLN cc_start: 0.8275 (tp40) cc_final: 0.7602 (tp40) REVERT: G 675 MET cc_start: 0.8694 (mtp) cc_final: 0.8468 (mtm) REVERT: G 681 ASN cc_start: 0.6985 (t0) cc_final: 0.6782 (t0) REVERT: G 699 ASN cc_start: 0.9222 (t0) cc_final: 0.8856 (t0) REVERT: G 716 ASN cc_start: 0.8830 (m-40) cc_final: 0.8622 (m-40) REVERT: G 718 THR cc_start: 0.9214 (m) cc_final: 0.8811 (p) REVERT: G 789 ASP cc_start: 0.9003 (p0) cc_final: 0.8798 (p0) REVERT: G 792 GLN cc_start: 0.8402 (mm-40) cc_final: 0.7989 (mm-40) REVERT: G 795 ASP cc_start: 0.7617 (m-30) cc_final: 0.7273 (m-30) REVERT: G 959 ARG cc_start: 0.8454 (mmt-90) cc_final: 0.7646 (mtp180) REVERT: G 963 GLN cc_start: 0.8809 (tp-100) cc_final: 0.8574 (tp40) REVERT: G 982 LEU cc_start: 0.8696 (tt) cc_final: 0.8470 (tp) REVERT: G 1061 ASP cc_start: 0.8427 (m-30) cc_final: 0.8198 (m-30) REVERT: G 1095 ASP cc_start: 0.8127 (t0) cc_final: 0.7260 (t0) REVERT: G 1096 GLU cc_start: 0.7868 (tt0) cc_final: 0.6476 (tt0) REVERT: G 1174 ASP cc_start: 0.8959 (t0) cc_final: 0.8715 (t0) REVERT: H 77 ASP cc_start: 0.8216 (m-30) cc_final: 0.7950 (m-30) REVERT: H 107 LYS cc_start: 0.8147 (tttt) cc_final: 0.7849 (tppt) REVERT: H 158 ARG cc_start: 0.7288 (ptm160) cc_final: 0.6941 (tpm170) REVERT: H 165 ASP cc_start: 0.7740 (t70) cc_final: 0.7169 (t70) REVERT: H 228 MET cc_start: 0.8922 (ttp) cc_final: 0.8721 (ttp) REVERT: H 252 LEU cc_start: 0.9147 (tp) cc_final: 0.8821 (tp) REVERT: H 262 ARG cc_start: 0.8465 (mpt-90) cc_final: 0.8244 (mmt-90) REVERT: H 404 MET cc_start: 0.8729 (ttm) cc_final: 0.8094 (ttt) REVERT: H 405 LEU cc_start: 0.9233 (tp) cc_final: 0.8861 (tp) REVERT: H 408 SER cc_start: 0.9139 (t) cc_final: 0.8713 (p) REVERT: H 489 ASP cc_start: 0.8276 (t0) cc_final: 0.7834 (t0) REVERT: H 578 ASP cc_start: 0.9027 (t0) cc_final: 0.8615 (t0) REVERT: H 627 ASN cc_start: 0.8968 (t0) cc_final: 0.8704 (t0) REVERT: H 652 GLN cc_start: 0.8327 (tp40) cc_final: 0.7921 (tp40) REVERT: H 674 ARG cc_start: 0.8171 (ttm-80) cc_final: 0.7900 (mtp180) REVERT: H 677 TYR cc_start: 0.9182 (t80) cc_final: 0.8907 (t80) REVERT: H 782 ASN cc_start: 0.8822 (m110) cc_final: 0.8517 (m110) REVERT: H 886 ASP cc_start: 0.7666 (t70) cc_final: 0.7354 (t70) REVERT: H 948 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7356 (mm-30) REVERT: H 1006 ARG cc_start: 0.8535 (ttt90) cc_final: 0.7746 (ttm-80) REVERT: H 1040 ASP cc_start: 0.8180 (p0) cc_final: 0.7922 (p0) REVERT: H 1077 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7308 (mt-10) REVERT: H 1085 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8998 (pp) REVERT: H 1096 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8005 (mt-10) REVERT: I 158 ARG cc_start: 0.7817 (ptm-80) cc_final: 0.7593 (ttp80) REVERT: I 164 TRP cc_start: 0.8347 (t-100) cc_final: 0.8101 (t-100) REVERT: I 165 ASP cc_start: 0.6816 (t0) cc_final: 0.6350 (t0) REVERT: I 196 GLU cc_start: 0.8371 (mt-10) cc_final: 0.8138 (mt-10) REVERT: I 203 SER cc_start: 0.8891 (m) cc_final: 0.8574 (t) REVERT: I 295 SER cc_start: 0.9457 (t) cc_final: 0.8980 (m) REVERT: I 373 ARG cc_start: 0.7203 (ttm170) cc_final: 0.6874 (ttt180) REVERT: I 407 ARG cc_start: 0.8593 (mmt180) cc_final: 0.7396 (mtm180) REVERT: I 450 ASP cc_start: 0.8258 (m-30) cc_final: 0.7938 (m-30) REVERT: I 454 GLN cc_start: 0.8731 (OUTLIER) cc_final: 0.8523 (tt0) REVERT: I 478 THR cc_start: 0.9044 (m) cc_final: 0.8671 (p) REVERT: I 512 SER cc_start: 0.9494 (t) cc_final: 0.9277 (m) REVERT: I 531 CYS cc_start: 0.8971 (m) cc_final: 0.8553 (m) REVERT: I 544 VAL cc_start: 0.9060 (t) cc_final: 0.8800 (m) REVERT: I 565 LYS cc_start: 0.9053 (ttmt) cc_final: 0.8730 (ttmm) REVERT: I 627 ASN cc_start: 0.8595 (t0) cc_final: 0.8118 (t0) REVERT: I 630 LEU cc_start: 0.9076 (mt) cc_final: 0.8797 (mp) REVERT: I 661 THR cc_start: 0.9629 (m) cc_final: 0.9411 (p) REVERT: I 727 ARG cc_start: 0.8363 (ttm-80) cc_final: 0.8147 (ttm-80) REVERT: I 795 ASP cc_start: 0.8271 (m-30) cc_final: 0.7646 (m-30) REVERT: I 819 VAL cc_start: 0.9441 (t) cc_final: 0.9211 (t) REVERT: I 839 LYS cc_start: 0.8611 (mtmt) cc_final: 0.8374 (ttpp) REVERT: I 852 THR cc_start: 0.9258 (m) cc_final: 0.8953 (t) REVERT: I 959 ARG cc_start: 0.8638 (mmt-90) cc_final: 0.7817 (mtt180) REVERT: I 1108 ASN cc_start: 0.8349 (m-40) cc_final: 0.8087 (m110) REVERT: I 1135 TYR cc_start: 0.9315 (m-80) cc_final: 0.8889 (m-80) REVERT: I 1186 ASN cc_start: 0.8715 (m-40) cc_final: 0.8413 (m-40) REVERT: I 1189 THR cc_start: 0.8814 (m) cc_final: 0.8323 (p) REVERT: J 25 LYS cc_start: 0.8148 (tttm) cc_final: 0.7695 (tptt) REVERT: J 58 SER cc_start: 0.8531 (t) cc_final: 0.8105 (p) REVERT: J 65 ASP cc_start: 0.7222 (p0) cc_final: 0.6478 (t70) REVERT: J 106 MET cc_start: 0.5953 (ttp) cc_final: 0.5638 (ttm) REVERT: J 196 GLU cc_start: 0.8094 (pt0) cc_final: 0.7883 (pt0) REVERT: J 260 GLU cc_start: 0.7474 (mt-10) cc_final: 0.7205 (mt-10) REVERT: J 268 ASP cc_start: 0.8648 (m-30) cc_final: 0.8401 (m-30) REVERT: J 284 ASP cc_start: 0.7508 (m-30) cc_final: 0.7299 (m-30) REVERT: J 300 MET cc_start: 0.9073 (tmm) cc_final: 0.8803 (ttp) REVERT: J 314 SER cc_start: 0.8176 (p) cc_final: 0.7613 (m) REVERT: J 404 MET cc_start: 0.8826 (ttm) cc_final: 0.8552 (ttt) REVERT: J 422 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7711 (mt-10) REVERT: J 439 THR cc_start: 0.8814 (p) cc_final: 0.8594 (p) REVERT: J 449 GLU cc_start: 0.6610 (tp30) cc_final: 0.6410 (tp30) REVERT: J 478 THR cc_start: 0.9359 (m) cc_final: 0.9141 (p) REVERT: J 552 ASP cc_start: 0.7859 (p0) cc_final: 0.7563 (p0) REVERT: J 565 LYS cc_start: 0.8960 (ttmm) cc_final: 0.8653 (ttpp) REVERT: J 694 ASP cc_start: 0.8856 (p0) cc_final: 0.8366 (p0) REVERT: J 705 ILE cc_start: 0.9433 (mm) cc_final: 0.9164 (mt) REVERT: J 814 ASP cc_start: 0.8546 (t0) cc_final: 0.8343 (t0) REVERT: J 831 LEU cc_start: 0.8995 (tp) cc_final: 0.8690 (tp) REVERT: J 862 GLU cc_start: 0.8466 (mm-30) cc_final: 0.7560 (mm-30) REVERT: J 923 LEU cc_start: 0.9516 (mt) cc_final: 0.9301 (mt) REVERT: J 949 HIS cc_start: 0.8370 (m90) cc_final: 0.8151 (m-70) REVERT: J 957 ILE cc_start: 0.9347 (mt) cc_final: 0.9093 (mt) REVERT: J 974 LEU cc_start: 0.9542 (mp) cc_final: 0.9310 (mp) REVERT: J 1019 THR cc_start: 0.9125 (m) cc_final: 0.8357 (p) REVERT: J 1101 GLU cc_start: 0.8414 (mt-10) cc_final: 0.7851 (mt-10) REVERT: J 1102 GLU cc_start: 0.8093 (tp30) cc_final: 0.7757 (tp30) REVERT: J 1198 ASN cc_start: 0.8607 (OUTLIER) cc_final: 0.8096 (m110) REVERT: J 1211 ARG cc_start: 0.7912 (mtp-110) cc_final: 0.7702 (mtp85) REVERT: K 155 ASN cc_start: 0.9200 (t0) cc_final: 0.8856 (t0) REVERT: K 228 MET cc_start: 0.8846 (ptp) cc_final: 0.8571 (ptm) REVERT: K 366 ASP cc_start: 0.8700 (p0) cc_final: 0.8390 (p0) REVERT: K 373 ARG cc_start: 0.6803 (ttt180) cc_final: 0.6477 (ttt180) REVERT: K 386 GLU cc_start: 0.8092 (tm-30) cc_final: 0.7516 (tm-30) REVERT: K 392 ASP cc_start: 0.8640 (OUTLIER) cc_final: 0.8424 (p0) REVERT: K 418 GLN cc_start: 0.8491 (tt0) cc_final: 0.8141 (tt0) REVERT: K 449 GLU cc_start: 0.8066 (mt-10) cc_final: 0.7816 (mt-10) REVERT: K 450 ASP cc_start: 0.8077 (m-30) cc_final: 0.7758 (m-30) REVERT: K 494 THR cc_start: 0.9305 (m) cc_final: 0.8947 (p) REVERT: K 513 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7785 (mm-30) REVERT: K 563 MET cc_start: 0.8790 (ttp) cc_final: 0.8130 (ttp) REVERT: K 564 TRP cc_start: 0.8884 (m100) cc_final: 0.8668 (m100) REVERT: K 566 CYS cc_start: 0.9032 (t) cc_final: 0.8807 (t) REVERT: K 597 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8669 (mm-30) REVERT: K 627 ASN cc_start: 0.9197 (t0) cc_final: 0.8849 (t0) REVERT: K 632 ASN cc_start: 0.8905 (t0) cc_final: 0.8295 (m-40) REVERT: K 741 THR cc_start: 0.9071 (t) cc_final: 0.8783 (t) REVERT: K 861 ARG cc_start: 0.8906 (ttp80) cc_final: 0.8247 (ttp80) REVERT: K 955 SER cc_start: 0.9061 (OUTLIER) cc_final: 0.8757 (t) REVERT: K 1060 ARG cc_start: 0.8726 (ttp80) cc_final: 0.8477 (ttp80) REVERT: K 1176 ASN cc_start: 0.8882 (m-40) cc_final: 0.8564 (m110) REVERT: K 1183 ASP cc_start: 0.7985 (p0) cc_final: 0.7497 (p0) REVERT: K 1189 THR cc_start: 0.8990 (m) cc_final: 0.8674 (p) REVERT: K 1201 TYR cc_start: 0.8935 (m-10) cc_final: 0.8026 (m-80) REVERT: L 18 ASP cc_start: 0.8547 (t0) cc_final: 0.8289 (m-30) REVERT: L 94 THR cc_start: 0.8623 (m) cc_final: 0.8115 (p) REVERT: L 95 LYS cc_start: 0.8929 (mttm) cc_final: 0.8503 (tptt) REVERT: L 109 THR cc_start: 0.8455 (m) cc_final: 0.7906 (p) REVERT: L 129 MET cc_start: -0.4572 (OUTLIER) cc_final: -0.4839 (mtt) REVERT: L 160 PHE cc_start: 0.9331 (m-80) cc_final: 0.9060 (m-10) REVERT: L 161 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8802 (mp) REVERT: L 168 ARG cc_start: 0.8198 (ttm-80) cc_final: 0.7759 (ttm170) REVERT: L 182 TYR cc_start: 0.8023 (t80) cc_final: 0.7236 (t80) REVERT: L 192 GLU cc_start: 0.8238 (tt0) cc_final: 0.8018 (tt0) REVERT: L 195 ILE cc_start: 0.9484 (mt) cc_final: 0.9252 (mt) REVERT: L 225 PHE cc_start: 0.8692 (m-80) cc_final: 0.8479 (m-80) REVERT: L 329 MET cc_start: 0.8359 (mtp) cc_final: 0.8134 (mtp) REVERT: L 384 MET cc_start: 0.8633 (ptp) cc_final: 0.8382 (ptm) REVERT: L 412 ASP cc_start: 0.8649 (t0) cc_final: 0.8444 (t0) REVERT: L 422 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7406 (mt-10) REVERT: L 439 THR cc_start: 0.8234 (p) cc_final: 0.7985 (p) REVERT: L 530 LYS cc_start: 0.8707 (ttmp) cc_final: 0.8307 (mttm) REVERT: L 597 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8187 (tp30) REVERT: L 655 GLU cc_start: 0.8307 (pt0) cc_final: 0.8086 (pt0) REVERT: L 778 ASP cc_start: 0.8645 (p0) cc_final: 0.8441 (p0) REVERT: L 974 LEU cc_start: 0.9606 (mp) cc_final: 0.9385 (mp) REVERT: L 1028 GLU cc_start: 0.5923 (mm-30) cc_final: 0.5308 (mm-30) REVERT: L 1047 TYR cc_start: 0.8928 (m-10) cc_final: 0.8347 (m-80) REVERT: L 1089 ASP cc_start: 0.8506 (m-30) cc_final: 0.8288 (t70) REVERT: L 1100 LEU cc_start: 0.9186 (OUTLIER) cc_final: 0.8886 (tt) REVERT: L 1174 ASP cc_start: 0.8949 (t0) cc_final: 0.8715 (t70) REVERT: L 1181 THR cc_start: 0.9203 (m) cc_final: 0.8959 (p) outliers start: 392 outliers final: 240 residues processed: 3907 average time/residue: 0.8876 time to fit residues: 6095.5682 Evaluate side-chains 3577 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 3316 time to evaluate : 8.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 454 GLN Chi-restraints excluded: chain A residue 569 VAL Chi-restraints excluded: chain A residue 596 ASP Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 1053 ILE Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1077 SER Chi-restraints excluded: chain A residue 1181 VAL Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 211 VAL Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 525 TYR Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 709 THR Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 384 MET Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 716 ASN Chi-restraints excluded: chain C residue 782 ASN Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 847 SER Chi-restraints excluded: chain C residue 895 SER Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1078 LEU Chi-restraints excluded: chain C residue 1099 ILE Chi-restraints excluded: chain C residue 1153 SER Chi-restraints excluded: chain C residue 1167 LEU Chi-restraints excluded: chain C residue 1183 ASP Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 421 ASN Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 543 THR Chi-restraints excluded: chain D residue 556 SER Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 715 VAL Chi-restraints excluded: chain D residue 920 LEU Chi-restraints excluded: chain D residue 945 VAL Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1032 ILE Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1119 ILE Chi-restraints excluded: chain D residue 1153 SER Chi-restraints excluded: chain D residue 1181 THR Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 284 ASP Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 477 SER Chi-restraints excluded: chain E residue 482 SER Chi-restraints excluded: chain E residue 509 SER Chi-restraints excluded: chain E residue 542 THR Chi-restraints excluded: chain E residue 556 SER Chi-restraints excluded: chain E residue 698 SER Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 760 SER Chi-restraints excluded: chain E residue 819 VAL Chi-restraints excluded: chain E residue 876 ASP Chi-restraints excluded: chain E residue 909 PHE Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 966 SER Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1058 VAL Chi-restraints excluded: chain E residue 1102 GLU Chi-restraints excluded: chain E residue 1128 ILE Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 80 THR Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 205 MET Chi-restraints excluded: chain F residue 277 VAL Chi-restraints excluded: chain F residue 307 SER Chi-restraints excluded: chain F residue 390 LEU Chi-restraints excluded: chain F residue 430 SER Chi-restraints excluded: chain F residue 486 LEU Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 556 SER Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 774 LEU Chi-restraints excluded: chain F residue 798 VAL Chi-restraints excluded: chain F residue 869 SER Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1178 ARG Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain G residue 223 THR Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 268 ASP Chi-restraints excluded: chain G residue 285 ASN Chi-restraints excluded: chain G residue 287 GLN Chi-restraints excluded: chain G residue 316 THR Chi-restraints excluded: chain G residue 339 LEU Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 414 THR Chi-restraints excluded: chain G residue 478 THR Chi-restraints excluded: chain G residue 492 VAL Chi-restraints excluded: chain G residue 585 VAL Chi-restraints excluded: chain G residue 613 SER Chi-restraints excluded: chain G residue 660 SER Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 844 LEU Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1050 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1138 THR Chi-restraints excluded: chain G residue 1183 ASP Chi-restraints excluded: chain G residue 1210 VAL Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 439 THR Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 548 ASP Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 966 SER Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1063 VAL Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1181 THR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 220 ILE Chi-restraints excluded: chain I residue 245 CYS Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 272 HIS Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 454 GLN Chi-restraints excluded: chain I residue 482 SER Chi-restraints excluded: chain I residue 500 ILE Chi-restraints excluded: chain I residue 508 ILE Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 709 ILE Chi-restraints excluded: chain I residue 806 THR Chi-restraints excluded: chain I residue 876 ASP Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1036 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 220 ILE Chi-restraints excluded: chain J residue 440 ILE Chi-restraints excluded: chain J residue 493 LEU Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 556 SER Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 689 VAL Chi-restraints excluded: chain J residue 718 THR Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 895 SER Chi-restraints excluded: chain J residue 920 LEU Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1021 VAL Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1153 SER Chi-restraints excluded: chain J residue 1167 LEU Chi-restraints excluded: chain J residue 1193 SER Chi-restraints excluded: chain J residue 1198 ASN Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 245 CYS Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 316 THR Chi-restraints excluded: chain K residue 382 SER Chi-restraints excluded: chain K residue 392 ASP Chi-restraints excluded: chain K residue 419 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 476 LEU Chi-restraints excluded: chain K residue 479 LEU Chi-restraints excluded: chain K residue 514 ILE Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 542 THR Chi-restraints excluded: chain K residue 698 SER Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 783 VAL Chi-restraints excluded: chain K residue 955 SER Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1040 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1128 ILE Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 161 LEU Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 220 ILE Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1063 VAL Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1148 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 661 optimal weight: 1.9990 chunk 369 optimal weight: 7.9990 chunk 990 optimal weight: 30.0000 chunk 810 optimal weight: 6.9990 chunk 328 optimal weight: 8.9990 chunk 1191 optimal weight: 5.9990 chunk 1287 optimal weight: 20.0000 chunk 1061 optimal weight: 8.9990 chunk 1181 optimal weight: 5.9990 chunk 406 optimal weight: 20.0000 chunk 956 optimal weight: 20.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 51 HIS A 444 GLN ** A 447 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 558 HIS ** A 932 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1177 ASN A1179 GLN A1182 GLN B 21 ASN B 433 GLN B 460 ASN ** B 692 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 591 ASN C 663 GLN C 854 ASN ** C 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 986 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 421 ASN ** D 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 848 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN ** E 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 461 ASN E 645 HIS E 649 ASN E 777 ASN E 873 GLN ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 ASN ** F 635 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 699 ASN F 976 ASN ** G 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 421 ASN ** G 559 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 873 GLN G 875 GLN ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 958 HIS G 962 GLN G1036 ASN G1091 GLN G1192 ASN H 454 GLN H 559 HIS H 713 ASN H 738 GLN H 792 GLN H 848 ASN H 906 ASN H 973 ASN H1010 ASN H1091 GLN H1142 ASN H1198 ASN ** I 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 635 GLN ** I 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 738 GLN I 782 ASN ** I 958 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 495 ASN J 738 GLN J 748 GLN J 973 ASN J1150 ASN J1192 ASN K 241 ASN K 519 GLN ** K 591 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 962 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 973 ASN K1108 ASN L 230 GLN L 358 GLN L 652 GLN ** L 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8448 moved from start: 0.2940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 103989 Z= 0.281 Angle : 0.652 11.672 142484 Z= 0.322 Chirality : 0.045 0.242 16582 Planarity : 0.005 0.060 18533 Dihedral : 5.217 89.348 14247 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 12.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.05 % Favored : 94.95 % Rotamer: Outliers : 4.91 % Allowed : 14.57 % Favored : 80.51 % 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: -1.87 (0.07), residues: 13114 helix: -0.68 (0.07), residues: 4770 sheet: -1.70 (0.15), residues: 1075 loop : -1.55 (0.07), residues: 7269 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 444 HIS 0.011 0.001 HIS A 932 PHE 0.034 0.002 PHE C1004 TYR 0.025 0.002 TYR B 567 ARG 0.008 0.001 ARG E 437 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3902 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 551 poor density : 3351 time to evaluate : 8.486 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 3 GLU cc_start: 0.7882 (pm20) cc_final: 0.7550 (pm20) REVERT: A 8 LEU cc_start: 0.9359 (mp) cc_final: 0.9135 (mp) REVERT: A 50 ASP cc_start: 0.8418 (t0) cc_final: 0.7980 (t0) REVERT: A 69 ASP cc_start: 0.7940 (t70) cc_final: 0.7394 (t0) REVERT: A 72 LYS cc_start: 0.8685 (mmmt) cc_final: 0.8216 (mttm) REVERT: A 136 SER cc_start: 0.9223 (t) cc_final: 0.8897 (p) REVERT: A 140 LYS cc_start: 0.9274 (mttm) cc_final: 0.9026 (mttm) REVERT: A 152 ASP cc_start: 0.8704 (t0) cc_final: 0.8485 (t0) REVERT: A 182 ASP cc_start: 0.8874 (t0) cc_final: 0.8645 (t0) REVERT: A 200 LYS cc_start: 0.9172 (ptmm) cc_final: 0.8963 (ptmt) REVERT: A 425 GLN cc_start: 0.8044 (mm-40) cc_final: 0.7356 (mm-40) REVERT: A 454 GLN cc_start: 0.8466 (mt0) cc_final: 0.7758 (mm-40) REVERT: A 509 MET cc_start: 0.6852 (tpt) cc_final: 0.6586 (tpt) REVERT: A 521 MET cc_start: 0.4387 (ptt) cc_final: 0.3506 (ppp) REVERT: A 553 ASN cc_start: 0.8737 (m110) cc_final: 0.8374 (m-40) REVERT: A 589 ASN cc_start: 0.8799 (OUTLIER) cc_final: 0.8238 (p0) REVERT: A 596 ASP cc_start: 0.8379 (OUTLIER) cc_final: 0.7934 (m-30) REVERT: A 612 MET cc_start: 0.9040 (mtp) cc_final: 0.8808 (mtp) REVERT: A 614 GLU cc_start: 0.8537 (tt0) cc_final: 0.8093 (tt0) REVERT: A 620 ASN cc_start: 0.7616 (t0) cc_final: 0.7309 (t0) REVERT: A 622 ASP cc_start: 0.7196 (t0) cc_final: 0.6911 (t0) REVERT: A 710 ASN cc_start: 0.9036 (m110) cc_final: 0.8438 (m110) REVERT: A 733 ARG cc_start: 0.8597 (mtp85) cc_final: 0.8118 (ttm-80) REVERT: A 776 ASN cc_start: 0.7901 (t0) cc_final: 0.7527 (t0) REVERT: A 789 LYS cc_start: 0.9258 (mttt) cc_final: 0.8932 (mmmm) REVERT: A 840 ASN cc_start: 0.8945 (t0) cc_final: 0.8688 (t0) REVERT: A 860 TYR cc_start: 0.6884 (t80) cc_final: 0.6640 (t80) REVERT: A 915 ASP cc_start: 0.7772 (t0) cc_final: 0.7544 (t0) REVERT: A 937 LEU cc_start: 0.8821 (mt) cc_final: 0.8499 (mm) REVERT: A 959 TYR cc_start: 0.8378 (p90) cc_final: 0.7907 (p90) REVERT: A 961 ARG cc_start: 0.7434 (ttt90) cc_final: 0.6967 (ttt90) REVERT: A 999 ARG cc_start: 0.7326 (mtp180) cc_final: 0.7006 (mtm180) REVERT: A 1000 TYR cc_start: 0.8572 (t80) cc_final: 0.8247 (t80) REVERT: A 1068 LEU cc_start: 0.9372 (mt) cc_final: 0.9071 (mt) REVERT: A 1102 LYS cc_start: 0.9257 (mmtm) cc_final: 0.9016 (mmtm) REVERT: A 1138 THR cc_start: 0.9066 (m) cc_final: 0.8638 (p) REVERT: A 1150 GLU cc_start: 0.8616 (mp0) cc_final: 0.8346 (mp0) REVERT: A 1161 MET cc_start: 0.8911 (mmm) cc_final: 0.7948 (mmm) REVERT: A 1165 GLU cc_start: 0.8311 (mt-10) cc_final: 0.7740 (mt-10) REVERT: A 1181 VAL cc_start: 0.9034 (p) cc_final: 0.8830 (m) REVERT: A 1182 GLN cc_start: 0.8401 (tt0) cc_final: 0.8197 (tt0) REVERT: A 1233 LEU cc_start: 0.9365 (mt) cc_final: 0.8804 (mm) REVERT: A 1237 CYS cc_start: 0.9235 (m) cc_final: 0.8976 (m) REVERT: A 1254 THR cc_start: 0.9132 (m) cc_final: 0.8884 (p) REVERT: A 1257 ASP cc_start: 0.8247 (m-30) cc_final: 0.8002 (m-30) REVERT: A 1272 ARG cc_start: 0.8734 (mtm110) cc_final: 0.8107 (ttm-80) REVERT: B 21 ASN cc_start: 0.9241 (m-40) cc_final: 0.8990 (m110) REVERT: B 61 LEU cc_start: 0.9402 (tp) cc_final: 0.9156 (tp) REVERT: B 65 LEU cc_start: 0.9498 (mt) cc_final: 0.9281 (mt) REVERT: B 198 LEU cc_start: 0.9535 (pp) cc_final: 0.9312 (pp) REVERT: B 211 VAL cc_start: 0.8898 (OUTLIER) cc_final: 0.8669 (t) REVERT: B 212 ASP cc_start: 0.7987 (t0) cc_final: 0.7759 (t0) REVERT: B 299 GLU cc_start: 0.8180 (tp30) cc_final: 0.7806 (tp30) REVERT: B 341 MET cc_start: 0.7359 (mmp) cc_final: 0.7142 (mmp) REVERT: B 348 LEU cc_start: 0.9351 (mm) cc_final: 0.9067 (mm) REVERT: B 367 LEU cc_start: 0.8374 (pp) cc_final: 0.8111 (pt) REVERT: B 468 ARG cc_start: 0.8799 (ptm-80) cc_final: 0.8410 (ptp90) REVERT: B 504 GLN cc_start: 0.9219 (tp40) cc_final: 0.8926 (tp-100) REVERT: B 507 ARG cc_start: 0.8852 (mmm-85) cc_final: 0.8546 (mmm-85) REVERT: B 564 LEU cc_start: 0.9449 (mp) cc_final: 0.8916 (mp) REVERT: B 568 CYS cc_start: 0.9194 (m) cc_final: 0.8902 (m) REVERT: B 621 TRP cc_start: 0.8249 (m100) cc_final: 0.7867 (m100) REVERT: B 647 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8966 (tm) REVERT: B 663 ASP cc_start: 0.7764 (p0) cc_final: 0.7449 (p0) REVERT: B 669 GLU cc_start: 0.7640 (tm-30) cc_final: 0.6658 (tm-30) REVERT: B 688 THR cc_start: 0.8398 (t) cc_final: 0.8044 (t) REVERT: B 713 GLU cc_start: 0.7923 (tp30) cc_final: 0.6798 (tp30) REVERT: C 155 ASN cc_start: 0.8625 (m110) cc_final: 0.8125 (m110) REVERT: C 303 GLN cc_start: 0.8860 (tt0) cc_final: 0.8639 (mt0) REVERT: C 386 GLU cc_start: 0.7820 (tm-30) cc_final: 0.7332 (tm-30) REVERT: C 405 LEU cc_start: 0.9528 (tp) cc_final: 0.9217 (tp) REVERT: C 415 GLN cc_start: 0.8602 (mt0) cc_final: 0.8382 (mt0) REVERT: C 516 ARG cc_start: 0.7958 (ttm-80) cc_final: 0.7697 (tpp-160) REVERT: C 530 LYS cc_start: 0.9290 (mtmt) cc_final: 0.9053 (mtmt) REVERT: C 562 SER cc_start: 0.9278 (m) cc_final: 0.9028 (p) REVERT: C 566 CYS cc_start: 0.8733 (t) cc_final: 0.8472 (t) REVERT: C 593 LEU cc_start: 0.9500 (OUTLIER) cc_final: 0.8947 (pp) REVERT: C 686 ARG cc_start: 0.8279 (mtp-110) cc_final: 0.7964 (mtt-85) REVERT: C 692 THR cc_start: 0.9198 (p) cc_final: 0.8969 (p) REVERT: C 702 SER cc_start: 0.9299 (t) cc_final: 0.9066 (m) REVERT: C 784 LEU cc_start: 0.9317 (mt) cc_final: 0.9020 (mt) REVERT: C 811 LEU cc_start: 0.9444 (mt) cc_final: 0.9134 (mt) REVERT: C 886 ASP cc_start: 0.8317 (t0) cc_final: 0.7873 (m-30) REVERT: C 893 VAL cc_start: 0.9306 (m) cc_final: 0.9067 (m) REVERT: C 1044 ASP cc_start: 0.8852 (m-30) cc_final: 0.8565 (m-30) REVERT: C 1095 ASP cc_start: 0.8389 (t0) cc_final: 0.8183 (t0) REVERT: C 1155 ASP cc_start: 0.8464 (t70) cc_final: 0.8112 (t0) REVERT: C 1174 ASP cc_start: 0.8862 (t0) cc_final: 0.8377 (t0) REVERT: D 129 MET cc_start: -0.4103 (ttt) cc_final: -0.4428 (mtt) REVERT: D 168 ARG cc_start: 0.8442 (mmt180) cc_final: 0.8088 (tpp80) REVERT: D 208 ASP cc_start: 0.8894 (p0) cc_final: 0.8633 (p0) REVERT: D 373 ARG cc_start: 0.7640 (ptp-170) cc_final: 0.6713 (ptt90) REVERT: D 387 CYS cc_start: 0.7611 (t) cc_final: 0.7175 (t) REVERT: D 437 ARG cc_start: 0.8797 (mmt90) cc_final: 0.8484 (mmt90) REVERT: D 449 GLU cc_start: 0.6928 (tp30) cc_final: 0.6310 (tp30) REVERT: D 489 ASP cc_start: 0.8433 (t0) cc_final: 0.8171 (t0) REVERT: D 498 THR cc_start: 0.9009 (m) cc_final: 0.8584 (p) REVERT: D 513 GLU cc_start: 0.7839 (tp30) cc_final: 0.7320 (tp30) REVERT: D 569 LEU cc_start: 0.9405 (tp) cc_final: 0.9204 (tp) REVERT: D 592 LEU cc_start: 0.9298 (mt) cc_final: 0.8982 (mt) REVERT: D 674 ARG cc_start: 0.8483 (ttm-80) cc_final: 0.7771 (ttm-80) REVERT: D 695 SER cc_start: 0.9278 (m) cc_final: 0.9028 (p) REVERT: D 850 MET cc_start: 0.8753 (ttm) cc_final: 0.8224 (ttt) REVERT: D 900 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7973 (mm-30) REVERT: D 902 MET cc_start: 0.8833 (tpp) cc_final: 0.8578 (tpp) REVERT: D 920 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8849 (mp) REVERT: D 930 ARG cc_start: 0.8689 (mtm-85) cc_final: 0.8459 (mtm180) REVERT: D 949 HIS cc_start: 0.8288 (m-70) cc_final: 0.7991 (m-70) REVERT: D 971 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7839 (mt-10) REVERT: D 974 LEU cc_start: 0.9600 (mp) cc_final: 0.9269 (mp) REVERT: D 1033 ASP cc_start: 0.7778 (t0) cc_final: 0.7119 (t70) REVERT: D 1077 GLU cc_start: 0.8441 (mt-10) cc_final: 0.8044 (mt-10) REVERT: D 1100 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9035 (tt) REVERT: D 1160 GLU cc_start: 0.7294 (pt0) cc_final: 0.6985 (pt0) REVERT: D 1198 ASN cc_start: 0.8349 (t0) cc_final: 0.8141 (m-40) REVERT: E 158 ARG cc_start: 0.8209 (ttm-80) cc_final: 0.7753 (ttm-80) REVERT: E 166 ASP cc_start: 0.8638 (t0) cc_final: 0.8082 (t0) REVERT: E 168 ARG cc_start: 0.8105 (ttm110) cc_final: 0.7837 (ttm-80) REVERT: E 182 TYR cc_start: 0.9109 (m-80) cc_final: 0.8812 (m-80) REVERT: E 196 GLU cc_start: 0.7474 (mt-10) cc_final: 0.7262 (mt-10) REVERT: E 205 MET cc_start: 0.9101 (ptm) cc_final: 0.8567 (ptp) REVERT: E 224 TRP cc_start: 0.9210 (m100) cc_final: 0.8909 (m100) REVERT: E 329 MET cc_start: 0.8592 (mmm) cc_final: 0.7682 (mmm) REVERT: E 386 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7717 (tm-30) REVERT: E 538 ASN cc_start: 0.7406 (p0) cc_final: 0.7097 (p0) REVERT: E 575 MET cc_start: 0.9458 (mmm) cc_final: 0.9247 (mmm) REVERT: E 616 SER cc_start: 0.8963 (m) cc_final: 0.8517 (p) REVERT: E 632 ASN cc_start: 0.8748 (t0) cc_final: 0.8330 (t0) REVERT: E 647 ARG cc_start: 0.8892 (mtp85) cc_final: 0.8579 (mtt-85) REVERT: E 795 ASP cc_start: 0.7079 (t70) cc_final: 0.6489 (t70) REVERT: E 839 LYS cc_start: 0.8782 (ttpt) cc_final: 0.8574 (ttpp) REVERT: E 862 GLU cc_start: 0.8770 (mm-30) cc_final: 0.8224 (tp30) REVERT: E 876 ASP cc_start: 0.8471 (OUTLIER) cc_final: 0.8105 (p0) REVERT: E 907 ASP cc_start: 0.7845 (m-30) cc_final: 0.7615 (m-30) REVERT: E 1108 ASN cc_start: 0.8628 (m-40) cc_final: 0.8266 (m-40) REVERT: E 1129 THR cc_start: 0.9394 (m) cc_final: 0.9024 (p) REVERT: F 58 SER cc_start: 0.9249 (t) cc_final: 0.8982 (p) REVERT: F 75 ASP cc_start: 0.8325 (m-30) cc_final: 0.7366 (t0) REVERT: F 77 ASP cc_start: 0.8481 (m-30) cc_final: 0.8126 (m-30) REVERT: F 81 ARG cc_start: 0.8957 (ptp-110) cc_final: 0.8166 (ptt180) REVERT: F 95 LYS cc_start: 0.9078 (mttm) cc_final: 0.8819 (tptt) REVERT: F 165 ASP cc_start: 0.7901 (t70) cc_final: 0.7430 (t0) REVERT: F 168 ARG cc_start: 0.8299 (mmm160) cc_final: 0.7854 (mtp85) REVERT: F 183 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8747 (tt) REVERT: F 310 LYS cc_start: 0.9147 (mttt) cc_final: 0.8814 (mttt) REVERT: F 315 SER cc_start: 0.9003 (t) cc_final: 0.8602 (p) REVERT: F 325 THR cc_start: 0.9386 (p) cc_final: 0.9124 (p) REVERT: F 398 ILE cc_start: 0.9597 (mt) cc_final: 0.9365 (mp) REVERT: F 404 MET cc_start: 0.8918 (ttm) cc_final: 0.8558 (ttm) REVERT: F 412 ASP cc_start: 0.8760 (t0) cc_final: 0.8553 (t0) REVERT: F 538 ASN cc_start: 0.8577 (t0) cc_final: 0.8255 (t0) REVERT: F 627 ASN cc_start: 0.9034 (t0) cc_final: 0.8762 (t0) REVERT: F 639 LEU cc_start: 0.9762 (OUTLIER) cc_final: 0.9438 (mp) REVERT: F 772 THR cc_start: 0.8659 (m) cc_final: 0.8383 (p) REVERT: F 778 ASP cc_start: 0.8719 (p0) cc_final: 0.8420 (p0) REVERT: F 814 ASP cc_start: 0.8805 (t70) cc_final: 0.8581 (t70) REVERT: F 963 GLN cc_start: 0.8937 (tp-100) cc_final: 0.8374 (tp-100) REVERT: F 1106 LYS cc_start: 0.9141 (mttt) cc_final: 0.8847 (mmtm) REVERT: F 1143 ASN cc_start: 0.8377 (p0) cc_final: 0.8174 (p0) REVERT: F 1144 ASP cc_start: 0.7352 (t70) cc_final: 0.6594 (t70) REVERT: F 1154 ILE cc_start: 0.9440 (tp) cc_final: 0.9089 (mt) REVERT: F 1198 ASN cc_start: 0.8598 (m-40) cc_final: 0.7742 (m-40) REVERT: G 247 THR cc_start: 0.8900 (m) cc_final: 0.8642 (p) REVERT: G 322 THR cc_start: 0.8900 (t) cc_final: 0.8675 (p) REVERT: G 386 GLU cc_start: 0.8223 (tm-30) cc_final: 0.7425 (tm-30) REVERT: G 407 ARG cc_start: 0.8666 (mmt180) cc_final: 0.7510 (mtt180) REVERT: G 422 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8450 (mt-10) REVERT: G 436 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8276 (mt) REVERT: G 465 ASN cc_start: 0.7558 (p0) cc_final: 0.7279 (p0) REVERT: G 544 VAL cc_start: 0.9124 (t) cc_final: 0.8695 (m) REVERT: G 546 SER cc_start: 0.8686 (t) cc_final: 0.8386 (t) REVERT: G 629 GLN cc_start: 0.8313 (tp40) cc_final: 0.7635 (tp40) REVERT: G 675 MET cc_start: 0.8703 (mtp) cc_final: 0.8441 (mtm) REVERT: G 677 TYR cc_start: 0.8950 (t80) cc_final: 0.8722 (t80) REVERT: G 699 ASN cc_start: 0.9186 (t0) cc_final: 0.8861 (t0) REVERT: G 713 ASN cc_start: 0.8996 (m-40) cc_final: 0.8736 (m110) REVERT: G 718 THR cc_start: 0.9157 (m) cc_final: 0.8830 (p) REVERT: G 792 GLN cc_start: 0.8497 (mm-40) cc_final: 0.8159 (mm-40) REVERT: G 795 ASP cc_start: 0.7682 (m-30) cc_final: 0.7386 (m-30) REVERT: G 959 ARG cc_start: 0.8480 (mmt-90) cc_final: 0.7554 (mtp180) REVERT: G 963 GLN cc_start: 0.8840 (tp-100) cc_final: 0.8579 (tp40) REVERT: G 1096 GLU cc_start: 0.8312 (tt0) cc_final: 0.7178 (tt0) REVERT: H 77 ASP cc_start: 0.8237 (m-30) cc_final: 0.8027 (m-30) REVERT: H 107 LYS cc_start: 0.8204 (tttt) cc_final: 0.7844 (tppt) REVERT: H 165 ASP cc_start: 0.7820 (t70) cc_final: 0.7199 (t70) REVERT: H 252 LEU cc_start: 0.9183 (tp) cc_final: 0.8853 (tp) REVERT: H 262 ARG cc_start: 0.8517 (mpt-90) cc_final: 0.8270 (mmt-90) REVERT: H 404 MET cc_start: 0.8436 (ttm) cc_final: 0.8081 (ttm) REVERT: H 405 LEU cc_start: 0.9247 (tp) cc_final: 0.8975 (tp) REVERT: H 489 ASP cc_start: 0.8155 (t0) cc_final: 0.7814 (t0) REVERT: H 491 THR cc_start: 0.8663 (p) cc_final: 0.8069 (p) REVERT: H 552 ASP cc_start: 0.8602 (p0) cc_final: 0.8074 (p0) REVERT: H 627 ASN cc_start: 0.9011 (t0) cc_final: 0.8753 (t0) REVERT: H 677 TYR cc_start: 0.9273 (t80) cc_final: 0.8923 (t80) REVERT: H 729 MET cc_start: 0.8897 (mmp) cc_final: 0.8642 (mmm) REVERT: H 782 ASN cc_start: 0.8876 (m110) cc_final: 0.8579 (m110) REVERT: H 862 GLU cc_start: 0.8696 (mm-30) cc_final: 0.8335 (mm-30) REVERT: H 886 ASP cc_start: 0.7714 (t70) cc_final: 0.7425 (t70) REVERT: H 930 ARG cc_start: 0.9103 (mtm-85) cc_final: 0.8142 (mtm-85) REVERT: H 1006 ARG cc_start: 0.8587 (ttt90) cc_final: 0.7853 (ttm-80) REVERT: H 1040 ASP cc_start: 0.8239 (p0) cc_final: 0.7944 (p0) REVERT: H 1077 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7467 (mt-10) REVERT: H 1085 LEU cc_start: 0.9306 (OUTLIER) cc_final: 0.9004 (pp) REVERT: H 1095 ASP cc_start: 0.8471 (t0) cc_final: 0.8258 (t0) REVERT: H 1096 GLU cc_start: 0.8414 (mt-10) cc_final: 0.7924 (mt-10) REVERT: H 1101 GLU cc_start: 0.8505 (mt-10) cc_final: 0.8231 (mt-10) REVERT: I 152 MET cc_start: 0.8213 (tmm) cc_final: 0.7874 (tmm) REVERT: I 158 ARG cc_start: 0.7828 (ptm-80) cc_final: 0.7620 (ttp80) REVERT: I 165 ASP cc_start: 0.6866 (t0) cc_final: 0.6137 (t0) REVERT: I 203 SER cc_start: 0.9023 (m) cc_final: 0.8706 (t) REVERT: I 295 SER cc_start: 0.9488 (t) cc_final: 0.8990 (m) REVERT: I 329 MET cc_start: 0.8600 (mmm) cc_final: 0.7491 (mmm) REVERT: I 392 ASP cc_start: 0.8468 (p0) cc_final: 0.8208 (p0) REVERT: I 407 ARG cc_start: 0.8728 (mmt180) cc_final: 0.7287 (mtm180) REVERT: I 478 THR cc_start: 0.9133 (m) cc_final: 0.8798 (p) REVERT: I 512 SER cc_start: 0.9517 (t) cc_final: 0.9272 (m) REVERT: I 531 CYS cc_start: 0.8951 (m) cc_final: 0.8692 (m) REVERT: I 544 VAL cc_start: 0.9129 (t) cc_final: 0.8875 (m) REVERT: I 565 LYS cc_start: 0.9047 (ttmt) cc_final: 0.8774 (mtpp) REVERT: I 595 GLN cc_start: 0.8742 (tm-30) cc_final: 0.8422 (tm-30) REVERT: I 597 GLU cc_start: 0.8791 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: I 627 ASN cc_start: 0.8708 (t0) cc_final: 0.8425 (t0) REVERT: I 661 THR cc_start: 0.9644 (m) cc_final: 0.9425 (p) REVERT: I 795 ASP cc_start: 0.8278 (m-30) cc_final: 0.7697 (m-30) REVERT: I 819 VAL cc_start: 0.9389 (t) cc_final: 0.9086 (t) REVERT: I 852 THR cc_start: 0.9264 (m) cc_final: 0.8939 (t) REVERT: I 902 MET cc_start: 0.8906 (ttm) cc_final: 0.8701 (ttm) REVERT: I 959 ARG cc_start: 0.8816 (mmt-90) cc_final: 0.8396 (mmm-85) REVERT: I 969 MET cc_start: 0.8388 (mmm) cc_final: 0.7948 (mmm) REVERT: I 1128 ILE cc_start: 0.8099 (pt) cc_final: 0.7568 (mm) REVERT: I 1135 TYR cc_start: 0.9330 (m-80) cc_final: 0.8751 (m-80) REVERT: I 1186 ASN cc_start: 0.8800 (m-40) cc_final: 0.8463 (m-40) REVERT: I 1189 THR cc_start: 0.8865 (m) cc_final: 0.8377 (p) REVERT: J 25 LYS cc_start: 0.8032 (tttm) cc_final: 0.7705 (tptt) REVERT: J 58 SER cc_start: 0.8409 (t) cc_final: 0.8100 (p) REVERT: J 106 MET cc_start: 0.6626 (ttp) cc_final: 0.6365 (ttm) REVERT: J 228 MET cc_start: 0.8714 (ttp) cc_final: 0.8447 (ttp) REVERT: J 284 ASP cc_start: 0.7588 (m-30) cc_final: 0.7355 (m-30) REVERT: J 300 MET cc_start: 0.9153 (tmm) cc_final: 0.8888 (ttp) REVERT: J 314 SER cc_start: 0.8323 (p) cc_final: 0.7841 (m) REVERT: J 355 LYS cc_start: 0.9380 (mtpp) cc_final: 0.8915 (mtmt) REVERT: J 422 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7701 (mt-10) REVERT: J 439 THR cc_start: 0.8772 (p) cc_final: 0.8547 (p) REVERT: J 449 GLU cc_start: 0.6273 (tp30) cc_final: 0.6041 (tp30) REVERT: J 459 LEU cc_start: 0.9467 (OUTLIER) cc_final: 0.9100 (mp) REVERT: J 478 THR cc_start: 0.9366 (m) cc_final: 0.9125 (p) REVERT: J 565 LYS cc_start: 0.8963 (ttmm) cc_final: 0.8608 (ttpp) REVERT: J 578 ASP cc_start: 0.8696 (t0) cc_final: 0.8311 (t0) REVERT: J 748 GLN cc_start: 0.8474 (OUTLIER) cc_final: 0.8126 (tp40) REVERT: J 814 ASP cc_start: 0.8672 (t0) cc_final: 0.8313 (t70) REVERT: J 862 GLU cc_start: 0.8478 (mm-30) cc_final: 0.7490 (mm-30) REVERT: J 957 ILE cc_start: 0.9282 (mt) cc_final: 0.9003 (mt) REVERT: J 974 LEU cc_start: 0.9590 (mp) cc_final: 0.9308 (mp) REVERT: J 1019 THR cc_start: 0.9213 (m) cc_final: 0.8442 (p) REVERT: J 1101 GLU cc_start: 0.8544 (mt-10) cc_final: 0.7960 (mt-10) REVERT: J 1102 GLU cc_start: 0.8316 (tp30) cc_final: 0.7838 (tp30) REVERT: J 1106 LYS cc_start: 0.8993 (mtmt) cc_final: 0.8456 (mtmt) REVERT: J 1182 ASN cc_start: 0.7651 (p0) cc_final: 0.7404 (p0) REVERT: J 1198 ASN cc_start: 0.8836 (t0) cc_final: 0.8501 (m-40) REVERT: J 1211 ARG cc_start: 0.7993 (mtp-110) cc_final: 0.7689 (ttt-90) REVERT: K 155 ASN cc_start: 0.9110 (t0) cc_final: 0.8776 (t0) REVERT: K 228 MET cc_start: 0.8917 (ptp) cc_final: 0.8642 (ptm) REVERT: K 366 ASP cc_start: 0.8659 (p0) cc_final: 0.8344 (p0) REVERT: K 386 GLU cc_start: 0.8116 (tm-30) cc_final: 0.7547 (tm-30) REVERT: K 403 ILE cc_start: 0.9461 (OUTLIER) cc_final: 0.9252 (mp) REVERT: K 449 GLU cc_start: 0.8121 (mt-10) cc_final: 0.7852 (mt-10) REVERT: K 450 ASP cc_start: 0.8043 (m-30) cc_final: 0.7703 (m-30) REVERT: K 457 MET cc_start: 0.8783 (mmm) cc_final: 0.8520 (mmm) REVERT: K 494 THR cc_start: 0.9367 (m) cc_final: 0.8943 (p) REVERT: K 566 CYS cc_start: 0.8951 (t) cc_final: 0.8574 (t) REVERT: K 597 GLU cc_start: 0.8956 (mm-30) cc_final: 0.8686 (mm-30) REVERT: K 632 ASN cc_start: 0.8893 (t0) cc_final: 0.8227 (m-40) REVERT: K 741 THR cc_start: 0.9127 (OUTLIER) cc_final: 0.8909 (t) REVERT: K 811 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.9110 (mp) REVERT: K 861 ARG cc_start: 0.8911 (ttp80) cc_final: 0.8264 (ttp80) REVERT: K 955 SER cc_start: 0.9085 (OUTLIER) cc_final: 0.8783 (t) REVERT: K 1078 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8630 (pp) REVERT: K 1176 ASN cc_start: 0.8906 (m-40) cc_final: 0.8590 (m110) REVERT: K 1189 THR cc_start: 0.9135 (m) cc_final: 0.8714 (p) REVERT: K 1201 TYR cc_start: 0.8900 (m-10) cc_final: 0.7980 (m-80) REVERT: L 18 ASP cc_start: 0.8639 (t0) cc_final: 0.8326 (m-30) REVERT: L 94 THR cc_start: 0.8645 (m) cc_final: 0.8131 (p) REVERT: L 95 LYS cc_start: 0.8897 (mttm) cc_final: 0.8556 (mmtt) REVERT: L 109 THR cc_start: 0.8473 (m) cc_final: 0.7950 (p) REVERT: L 129 MET cc_start: -0.4232 (OUTLIER) cc_final: -0.4551 (mtt) REVERT: L 161 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8909 (mp) REVERT: L 192 GLU cc_start: 0.8385 (tt0) cc_final: 0.8088 (tt0) REVERT: L 195 ILE cc_start: 0.9513 (mt) cc_final: 0.9304 (mt) REVERT: L 225 PHE cc_start: 0.8821 (m-80) cc_final: 0.8535 (m-80) REVERT: L 373 ARG cc_start: 0.3057 (mtp180) cc_final: 0.2332 (mtm180) REVERT: L 388 MET cc_start: 0.8416 (tpp) cc_final: 0.8078 (mmm) REVERT: L 422 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7664 (mt-10) REVERT: L 474 GLU cc_start: 0.7632 (mt-10) cc_final: 0.7047 (mt-10) REVERT: L 530 LYS cc_start: 0.8721 (ttmp) cc_final: 0.8427 (mttm) REVERT: L 778 ASP cc_start: 0.8690 (p0) cc_final: 0.8422 (p0) REVERT: L 862 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8820 (mm-30) REVERT: L 974 LEU cc_start: 0.9619 (mp) cc_final: 0.9332 (mp) REVERT: L 1044 ASP cc_start: 0.8066 (p0) cc_final: 0.7861 (p0) REVERT: L 1047 TYR cc_start: 0.9083 (m-10) cc_final: 0.8364 (m-80) REVERT: L 1089 ASP cc_start: 0.8512 (m-30) cc_final: 0.8227 (t70) REVERT: L 1096 GLU cc_start: 0.8871 (mm-30) cc_final: 0.8462 (mt-10) REVERT: L 1100 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8883 (tt) REVERT: L 1102 GLU cc_start: 0.7893 (tp30) cc_final: 0.7626 (tp30) REVERT: L 1174 ASP cc_start: 0.8924 (t0) cc_final: 0.8662 (t70) REVERT: L 1181 THR cc_start: 0.9267 (m) cc_final: 0.9011 (p) outliers start: 551 outliers final: 401 residues processed: 3604 average time/residue: 0.8726 time to fit residues: 5540.5436 Evaluate side-chains 3583 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 3159 time to evaluate : 8.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 103 LEU Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain A residue 112 ASP Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 354 ILE Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 385 ARG Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 569 VAL Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 596 ASP Chi-restraints excluded: chain A residue 628 VAL Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 874 TRP Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1077 SER Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1162 SER Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1251 SER Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 211 VAL Chi-restraints excluded: chain B residue 218 SER Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain B residue 345 TRP Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 361 THR Chi-restraints excluded: chain B residue 375 ARG Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 440 ASP Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 525 TYR Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 ILE Chi-restraints excluded: chain B residue 647 LEU Chi-restraints excluded: chain B residue 709 THR Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 306 LEU Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 384 MET Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 482 SER Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 593 LEU Chi-restraints excluded: chain C residue 616 SER Chi-restraints excluded: chain C residue 661 THR Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 711 VAL Chi-restraints excluded: chain C residue 716 ASN Chi-restraints excluded: chain C residue 718 THR Chi-restraints excluded: chain C residue 755 LEU Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 847 SER Chi-restraints excluded: chain C residue 860 THR Chi-restraints excluded: chain C residue 895 SER Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 955 SER Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1153 SER Chi-restraints excluded: chain C residue 1167 LEU Chi-restraints excluded: chain C residue 1183 ASP Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 251 SER Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 330 ILE Chi-restraints excluded: chain D residue 418 GLN Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 507 THR Chi-restraints excluded: chain D residue 543 THR Chi-restraints excluded: chain D residue 548 ASP Chi-restraints excluded: chain D residue 565 LYS Chi-restraints excluded: chain D residue 581 SER Chi-restraints excluded: chain D residue 616 SER Chi-restraints excluded: chain D residue 634 GLN Chi-restraints excluded: chain D residue 715 VAL Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 824 CYS Chi-restraints excluded: chain D residue 894 THR Chi-restraints excluded: chain D residue 920 LEU Chi-restraints excluded: chain D residue 945 VAL Chi-restraints excluded: chain D residue 946 VAL Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1050 ASP Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1140 GLU Chi-restraints excluded: chain D residue 1153 SER Chi-restraints excluded: chain D residue 1176 ASN Chi-restraints excluded: chain D residue 1181 THR Chi-restraints excluded: chain D residue 1205 ASP Chi-restraints excluded: chain E residue 170 LEU Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 272 HIS Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 354 THR Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 371 LEU Chi-restraints excluded: chain E residue 391 CYS Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 412 ASP Chi-restraints excluded: chain E residue 416 ILE Chi-restraints excluded: chain E residue 466 THR Chi-restraints excluded: chain E residue 477 SER Chi-restraints excluded: chain E residue 482 SER Chi-restraints excluded: chain E residue 507 THR Chi-restraints excluded: chain E residue 509 SER Chi-restraints excluded: chain E residue 541 VAL Chi-restraints excluded: chain E residue 542 THR Chi-restraints excluded: chain E residue 562 SER Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 876 ASP Chi-restraints excluded: chain E residue 909 PHE Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 966 SER Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 1011 VAL Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1102 GLU Chi-restraints excluded: chain E residue 1140 GLU Chi-restraints excluded: chain E residue 1176 ASN Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 277 VAL Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 375 ASN Chi-restraints excluded: chain F residue 385 VAL Chi-restraints excluded: chain F residue 430 SER Chi-restraints excluded: chain F residue 483 VAL Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 562 SER Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 715 VAL Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 894 THR Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1040 ASP Chi-restraints excluded: chain F residue 1050 ASP Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1167 LEU Chi-restraints excluded: chain F residue 1178 ARG Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain F residue 1194 LEU Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 268 ASP Chi-restraints excluded: chain G residue 285 ASN Chi-restraints excluded: chain G residue 306 LEU Chi-restraints excluded: chain G residue 316 THR Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 339 LEU Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 414 THR Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 436 LEU Chi-restraints excluded: chain G residue 478 THR Chi-restraints excluded: chain G residue 585 VAL Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 613 SER Chi-restraints excluded: chain G residue 661 THR Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 829 THR Chi-restraints excluded: chain G residue 844 LEU Chi-restraints excluded: chain G residue 869 SER Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1050 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain G residue 1179 VAL Chi-restraints excluded: chain G residue 1183 ASP Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 231 MET Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 295 SER Chi-restraints excluded: chain H residue 316 THR Chi-restraints excluded: chain H residue 318 THR Chi-restraints excluded: chain H residue 390 LEU Chi-restraints excluded: chain H residue 439 THR Chi-restraints excluded: chain H residue 462 ILE Chi-restraints excluded: chain H residue 473 VAL Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 548 ASP Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 599 ILE Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 750 MET Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 920 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 966 SER Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1063 VAL Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1153 SER Chi-restraints excluded: chain H residue 1167 LEU Chi-restraints excluded: chain H residue 1181 THR Chi-restraints excluded: chain H residue 1194 LEU Chi-restraints excluded: chain H residue 1198 ASN Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 220 ILE Chi-restraints excluded: chain I residue 231 MET Chi-restraints excluded: chain I residue 245 CYS Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 291 LEU Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 321 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 385 VAL Chi-restraints excluded: chain I residue 414 THR Chi-restraints excluded: chain I residue 416 ILE Chi-restraints excluded: chain I residue 440 ILE Chi-restraints excluded: chain I residue 482 SER Chi-restraints excluded: chain I residue 543 THR Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 688 THR Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 709 ILE Chi-restraints excluded: chain I residue 734 THR Chi-restraints excluded: chain I residue 823 LEU Chi-restraints excluded: chain I residue 847 SER Chi-restraints excluded: chain I residue 876 ASP Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1021 VAL Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 205 MET Chi-restraints excluded: chain J residue 212 SER Chi-restraints excluded: chain J residue 220 ILE Chi-restraints excluded: chain J residue 295 SER Chi-restraints excluded: chain J residue 440 ILE Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 493 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 556 SER Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 689 VAL Chi-restraints excluded: chain J residue 748 GLN Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 902 MET Chi-restraints excluded: chain J residue 920 LEU Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1021 VAL Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1063 VAL Chi-restraints excluded: chain J residue 1153 SER Chi-restraints excluded: chain J residue 1181 THR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 161 LEU Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain K residue 170 LEU Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 195 ILE Chi-restraints excluded: chain K residue 207 LEU Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 316 THR Chi-restraints excluded: chain K residue 321 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 361 SER Chi-restraints excluded: chain K residue 376 LEU Chi-restraints excluded: chain K residue 382 SER Chi-restraints excluded: chain K residue 384 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 476 LEU Chi-restraints excluded: chain K residue 502 GLU Chi-restraints excluded: chain K residue 514 ILE Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 681 ASN Chi-restraints excluded: chain K residue 692 THR Chi-restraints excluded: chain K residue 698 SER Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 728 THR Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 741 THR Chi-restraints excluded: chain K residue 756 SER Chi-restraints excluded: chain K residue 761 VAL Chi-restraints excluded: chain K residue 783 VAL Chi-restraints excluded: chain K residue 811 LEU Chi-restraints excluded: chain K residue 939 LEU Chi-restraints excluded: chain K residue 955 SER Chi-restraints excluded: chain K residue 1005 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1040 ASP Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1167 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 161 LEU Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 269 SER Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 473 VAL Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 565 LYS Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 689 VAL Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 966 SER Chi-restraints excluded: chain L residue 985 VAL Chi-restraints excluded: chain L residue 1005 VAL Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1063 VAL Chi-restraints excluded: chain L residue 1078 LEU Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 1177 optimal weight: 0.8980 chunk 896 optimal weight: 7.9990 chunk 618 optimal weight: 0.0040 chunk 131 optimal weight: 4.9990 chunk 568 optimal weight: 2.9990 chunk 800 optimal weight: 0.6980 chunk 1196 optimal weight: 40.0000 chunk 1266 optimal weight: 4.9990 chunk 624 optimal weight: 1.9990 chunk 1133 optimal weight: 3.9990 chunk 341 optimal weight: 0.0060 overall best weight: 0.7210 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 51 HIS A 454 GLN ** A 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 833 ASN A 932 HIS A1179 GLN A1207 HIS B 692 HIS C 418 GLN ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 782 ASN ** C 854 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 875 GLN ** C 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 353 GLN E 461 ASN ** E 580 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 873 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 973 ASN ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 312 ASN F 635 GLN G 287 GLN ** G 559 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 716 ASN G 875 GLN ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN G1091 GLN H1198 ASN I 241 ASN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 308 ASN ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 635 GLN ** I 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 673 ASN ** I 958 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 495 ASN J 699 ASN J 738 GLN ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 241 ASN K 748 GLN ** K 962 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 272 HIS ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8393 moved from start: 0.3252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.053 103989 Z= 0.156 Angle : 0.606 11.031 142484 Z= 0.294 Chirality : 0.044 0.266 16582 Planarity : 0.005 0.064 18533 Dihedral : 4.897 88.471 14247 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 11.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 4.00 % Allowed : 16.49 % Favored : 79.51 % 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: -1.38 (0.07), residues: 13114 helix: -0.10 (0.08), residues: 4774 sheet: -1.55 (0.15), residues: 1096 loop : -1.37 (0.07), residues: 7244 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP L 444 HIS 0.013 0.001 HIS K 804 PHE 0.031 0.001 PHE C1004 TYR 0.023 0.001 TYR A 984 ARG 0.009 0.000 ARG E 437 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3996 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 3547 time to evaluate : 8.416 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 3 GLU cc_start: 0.7929 (pm20) cc_final: 0.7705 (pm20) REVERT: A 40 GLN cc_start: 0.8584 (tt0) cc_final: 0.8311 (tt0) REVERT: A 50 ASP cc_start: 0.8363 (t0) cc_final: 0.7980 (t0) REVERT: A 69 ASP cc_start: 0.7967 (t70) cc_final: 0.7664 (t70) REVERT: A 70 TRP cc_start: 0.8793 (p-90) cc_final: 0.7746 (p-90) REVERT: A 136 SER cc_start: 0.9286 (t) cc_final: 0.8902 (p) REVERT: A 140 LYS cc_start: 0.9282 (mttm) cc_final: 0.9029 (mttm) REVERT: A 166 ARG cc_start: 0.8576 (mtp85) cc_final: 0.8324 (ttm110) REVERT: A 174 VAL cc_start: 0.8857 (m) cc_final: 0.8285 (t) REVERT: A 182 ASP cc_start: 0.8893 (t0) cc_final: 0.8659 (t0) REVERT: A 237 ASP cc_start: 0.8506 (OUTLIER) cc_final: 0.8236 (t70) REVERT: A 304 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7861 (mm-30) REVERT: A 369 ARG cc_start: 0.8659 (mtp85) cc_final: 0.8270 (ttt90) REVERT: A 425 GLN cc_start: 0.8059 (mm-40) cc_final: 0.7415 (mm-40) REVERT: A 453 ASN cc_start: 0.8900 (m-40) cc_final: 0.8477 (m-40) REVERT: A 454 GLN cc_start: 0.8416 (mt0) cc_final: 0.8005 (mm-40) REVERT: A 521 MET cc_start: 0.4319 (ptt) cc_final: 0.3410 (ppp) REVERT: A 542 GLN cc_start: 0.8195 (mm110) cc_final: 0.7243 (mt0) REVERT: A 553 ASN cc_start: 0.8685 (m110) cc_final: 0.8225 (m-40) REVERT: A 589 ASN cc_start: 0.8790 (OUTLIER) cc_final: 0.8282 (p0) REVERT: A 612 MET cc_start: 0.8994 (mtp) cc_final: 0.8658 (mtp) REVERT: A 614 GLU cc_start: 0.8552 (tt0) cc_final: 0.8233 (tt0) REVERT: A 620 ASN cc_start: 0.7226 (t0) cc_final: 0.6999 (t0) REVERT: A 622 ASP cc_start: 0.7142 (t0) cc_final: 0.6909 (t0) REVERT: A 635 ASP cc_start: 0.8554 (t0) cc_final: 0.8296 (t0) REVERT: A 710 ASN cc_start: 0.8958 (m110) cc_final: 0.8416 (m110) REVERT: A 761 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7868 (mt-10) REVERT: A 764 THR cc_start: 0.9197 (m) cc_final: 0.8963 (p) REVERT: A 776 ASN cc_start: 0.7900 (t0) cc_final: 0.7535 (t0) REVERT: A 789 LYS cc_start: 0.9217 (mttt) cc_final: 0.8857 (mmmm) REVERT: A 794 MET cc_start: 0.9078 (mmt) cc_final: 0.8824 (mmt) REVERT: A 840 ASN cc_start: 0.8932 (t0) cc_final: 0.8651 (t0) REVERT: A 903 ASP cc_start: 0.8297 (m-30) cc_final: 0.8069 (m-30) REVERT: A 915 ASP cc_start: 0.7737 (t0) cc_final: 0.7526 (t0) REVERT: A 937 LEU cc_start: 0.8791 (mt) cc_final: 0.8534 (mm) REVERT: A 959 TYR cc_start: 0.8345 (p90) cc_final: 0.7941 (p90) REVERT: A 961 ARG cc_start: 0.7401 (ttt90) cc_final: 0.7026 (tpt-90) REVERT: A 1000 TYR cc_start: 0.8574 (t80) cc_final: 0.8307 (t80) REVERT: A 1047 THR cc_start: 0.9357 (m) cc_final: 0.9134 (p) REVERT: A 1085 ASP cc_start: 0.8922 (m-30) cc_final: 0.8444 (m-30) REVERT: A 1138 THR cc_start: 0.9097 (m) cc_final: 0.8648 (p) REVERT: A 1150 GLU cc_start: 0.8518 (mp0) cc_final: 0.8312 (mp0) REVERT: A 1161 MET cc_start: 0.8895 (mmm) cc_final: 0.8033 (mmm) REVERT: A 1165 GLU cc_start: 0.8232 (mt-10) cc_final: 0.7648 (mt-10) REVERT: A 1172 ARG cc_start: 0.8380 (ttp-170) cc_final: 0.8133 (ttm170) REVERT: A 1181 VAL cc_start: 0.9047 (p) cc_final: 0.8793 (m) REVERT: A 1182 GLN cc_start: 0.8492 (tt0) cc_final: 0.8229 (tt0) REVERT: A 1233 LEU cc_start: 0.9351 (mt) cc_final: 0.8763 (mm) REVERT: A 1237 CYS cc_start: 0.9184 (m) cc_final: 0.8962 (m) REVERT: A 1257 ASP cc_start: 0.7801 (m-30) cc_final: 0.7582 (m-30) REVERT: A 1272 ARG cc_start: 0.8700 (mtm110) cc_final: 0.8094 (ttm-80) REVERT: B 21 ASN cc_start: 0.9247 (m-40) cc_final: 0.9026 (m110) REVERT: B 35 ASP cc_start: 0.7975 (m-30) cc_final: 0.7647 (m-30) REVERT: B 65 LEU cc_start: 0.9499 (mt) cc_final: 0.9278 (mt) REVERT: B 198 LEU cc_start: 0.9583 (pp) cc_final: 0.9362 (pp) REVERT: B 211 VAL cc_start: 0.8851 (OUTLIER) cc_final: 0.8613 (t) REVERT: B 253 LEU cc_start: 0.8843 (mp) cc_final: 0.8586 (mp) REVERT: B 299 GLU cc_start: 0.8181 (tp30) cc_final: 0.7796 (tp30) REVERT: B 341 MET cc_start: 0.7419 (mmp) cc_final: 0.7173 (mmp) REVERT: B 348 LEU cc_start: 0.9293 (mm) cc_final: 0.9025 (mm) REVERT: B 418 ILE cc_start: 0.9018 (mt) cc_final: 0.8802 (mt) REVERT: B 468 ARG cc_start: 0.8802 (ptm-80) cc_final: 0.8414 (ptp90) REVERT: B 504 GLN cc_start: 0.9242 (tp40) cc_final: 0.8952 (tp-100) REVERT: B 507 ARG cc_start: 0.8756 (mmm-85) cc_final: 0.8505 (mmm-85) REVERT: B 564 LEU cc_start: 0.9443 (mp) cc_final: 0.8910 (mp) REVERT: B 568 CYS cc_start: 0.9276 (m) cc_final: 0.8967 (m) REVERT: B 604 LYS cc_start: 0.8539 (tptt) cc_final: 0.8285 (tptp) REVERT: B 663 ASP cc_start: 0.7858 (p0) cc_final: 0.7527 (p0) REVERT: B 669 GLU cc_start: 0.7633 (tm-30) cc_final: 0.6609 (tm-30) REVERT: B 688 THR cc_start: 0.8422 (t) cc_final: 0.8080 (t) REVERT: B 713 GLU cc_start: 0.7511 (tp30) cc_final: 0.7216 (tp30) REVERT: C 155 ASN cc_start: 0.8506 (m110) cc_final: 0.7965 (m110) REVERT: C 228 MET cc_start: 0.8740 (ptm) cc_final: 0.8534 (ptp) REVERT: C 516 ARG cc_start: 0.7992 (ttm-80) cc_final: 0.7764 (tpp-160) REVERT: C 562 SER cc_start: 0.9265 (m) cc_final: 0.8903 (p) REVERT: C 593 LEU cc_start: 0.9560 (OUTLIER) cc_final: 0.9139 (pp) REVERT: C 597 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7862 (mt-10) REVERT: C 606 MET cc_start: 0.8669 (mmm) cc_final: 0.7392 (tmm) REVERT: C 686 ARG cc_start: 0.8304 (mtp-110) cc_final: 0.8025 (mtp85) REVERT: C 692 THR cc_start: 0.9171 (p) cc_final: 0.8954 (p) REVERT: C 702 SER cc_start: 0.9266 (t) cc_final: 0.9044 (m) REVERT: C 784 LEU cc_start: 0.9287 (mt) cc_final: 0.8923 (mt) REVERT: C 811 LEU cc_start: 0.9457 (mt) cc_final: 0.9149 (mt) REVERT: C 886 ASP cc_start: 0.8380 (t0) cc_final: 0.7899 (m-30) REVERT: C 969 MET cc_start: 0.8121 (mmp) cc_final: 0.7716 (mmm) REVERT: C 972 MET cc_start: 0.7176 (mtt) cc_final: 0.6936 (mtt) REVERT: C 1044 ASP cc_start: 0.8825 (m-30) cc_final: 0.8582 (m-30) REVERT: C 1077 GLU cc_start: 0.8233 (mt-10) cc_final: 0.7926 (mt-10) REVERT: C 1106 LYS cc_start: 0.9202 (mtmt) cc_final: 0.8932 (mtmm) REVERT: C 1108 ASN cc_start: 0.8178 (m110) cc_final: 0.7716 (m110) REVERT: C 1140 GLU cc_start: 0.8676 (mt-10) cc_final: 0.8418 (tt0) REVERT: C 1155 ASP cc_start: 0.8362 (t70) cc_final: 0.8010 (t0) REVERT: C 1174 ASP cc_start: 0.8902 (t0) cc_final: 0.8375 (t0) REVERT: C 1186 ASN cc_start: 0.8374 (m-40) cc_final: 0.8113 (m-40) REVERT: D 168 ARG cc_start: 0.8435 (mmt180) cc_final: 0.8073 (tpp80) REVERT: D 192 GLU cc_start: 0.7827 (tt0) cc_final: 0.7413 (tt0) REVERT: D 284 ASP cc_start: 0.7764 (m-30) cc_final: 0.7531 (m-30) REVERT: D 302 LEU cc_start: 0.9620 (tp) cc_final: 0.9419 (tp) REVERT: D 373 ARG cc_start: 0.7684 (ptp-170) cc_final: 0.6760 (ptt90) REVERT: D 387 CYS cc_start: 0.7486 (t) cc_final: 0.5817 (t) REVERT: D 389 GLU cc_start: 0.8290 (pt0) cc_final: 0.7732 (pm20) REVERT: D 421 ASN cc_start: 0.8793 (t0) cc_final: 0.8592 (t0) REVERT: D 437 ARG cc_start: 0.8715 (mmt90) cc_final: 0.8349 (mmt90) REVERT: D 449 GLU cc_start: 0.6862 (tp30) cc_final: 0.6277 (tp30) REVERT: D 498 THR cc_start: 0.8913 (m) cc_final: 0.8518 (p) REVERT: D 513 GLU cc_start: 0.7669 (tp30) cc_final: 0.7044 (tp30) REVERT: D 565 LYS cc_start: 0.9314 (OUTLIER) cc_final: 0.9046 (mtmm) REVERT: D 635 GLN cc_start: 0.8724 (tm-30) cc_final: 0.8290 (tm-30) REVERT: D 695 SER cc_start: 0.9281 (m) cc_final: 0.9081 (p) REVERT: D 799 ASP cc_start: 0.8420 (t0) cc_final: 0.8134 (t0) REVERT: D 850 MET cc_start: 0.8582 (ttm) cc_final: 0.7817 (ttt) REVERT: D 862 GLU cc_start: 0.8419 (mm-30) cc_final: 0.8002 (mm-30) REVERT: D 900 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7918 (mm-30) REVERT: D 920 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8726 (mp) REVERT: D 930 ARG cc_start: 0.8706 (mtm-85) cc_final: 0.8466 (mtm180) REVERT: D 949 HIS cc_start: 0.8359 (m-70) cc_final: 0.7999 (m-70) REVERT: D 1160 GLU cc_start: 0.7301 (pt0) cc_final: 0.6965 (pt0) REVERT: D 1174 ASP cc_start: 0.8791 (t0) cc_final: 0.8329 (t70) REVERT: D 1209 TYR cc_start: 0.8783 (m-80) cc_final: 0.8574 (m-80) REVERT: E 158 ARG cc_start: 0.8127 (ttm-80) cc_final: 0.7798 (ttm-80) REVERT: E 166 ASP cc_start: 0.8589 (t0) cc_final: 0.8064 (t0) REVERT: E 168 ARG cc_start: 0.8095 (ttm110) cc_final: 0.7831 (ttm-80) REVERT: E 205 MET cc_start: 0.8781 (ptm) cc_final: 0.8287 (ptp) REVERT: E 224 TRP cc_start: 0.9199 (m100) cc_final: 0.8941 (m100) REVERT: E 329 MET cc_start: 0.8154 (mmm) cc_final: 0.7392 (mmm) REVERT: E 386 GLU cc_start: 0.7851 (tm-30) cc_final: 0.7569 (tm-30) REVERT: E 489 ASP cc_start: 0.8008 (t0) cc_final: 0.7472 (t0) REVERT: E 530 LYS cc_start: 0.9039 (mtmm) cc_final: 0.8401 (mmtp) REVERT: E 575 MET cc_start: 0.9406 (mmm) cc_final: 0.9188 (mmm) REVERT: E 591 ASN cc_start: 0.8258 (m-40) cc_final: 0.7969 (m-40) REVERT: E 616 SER cc_start: 0.8930 (m) cc_final: 0.8519 (p) REVERT: E 632 ASN cc_start: 0.8653 (t0) cc_final: 0.8233 (t0) REVERT: E 647 ARG cc_start: 0.8878 (mtp85) cc_final: 0.8559 (mtt-85) REVERT: E 652 GLN cc_start: 0.7883 (mm110) cc_final: 0.7538 (mm-40) REVERT: E 670 ILE cc_start: 0.8124 (mt) cc_final: 0.7867 (mt) REVERT: E 740 LYS cc_start: 0.9432 (mttm) cc_final: 0.8832 (mttp) REVERT: E 795 ASP cc_start: 0.7139 (OUTLIER) cc_final: 0.6427 (t70) REVERT: E 824 CYS cc_start: 0.8693 (OUTLIER) cc_final: 0.8182 (t) REVERT: E 839 LYS cc_start: 0.8682 (ttpt) cc_final: 0.8421 (ttpp) REVERT: E 862 GLU cc_start: 0.8476 (mm-30) cc_final: 0.8099 (mm-30) REVERT: E 907 ASP cc_start: 0.7834 (m-30) cc_final: 0.7580 (m-30) REVERT: E 1019 THR cc_start: 0.9531 (OUTLIER) cc_final: 0.9279 (t) REVERT: E 1108 ASN cc_start: 0.8712 (m-40) cc_final: 0.8266 (m-40) REVERT: E 1129 THR cc_start: 0.9211 (m) cc_final: 0.8995 (p) REVERT: E 1160 GLU cc_start: 0.8042 (pm20) cc_final: 0.7324 (pm20) REVERT: E 1187 ARG cc_start: 0.8579 (ptp90) cc_final: 0.8330 (ptp90) REVERT: F 58 SER cc_start: 0.9199 (t) cc_final: 0.8957 (p) REVERT: F 75 ASP cc_start: 0.8396 (m-30) cc_final: 0.7513 (t0) REVERT: F 77 ASP cc_start: 0.8380 (m-30) cc_final: 0.8134 (m-30) REVERT: F 81 ARG cc_start: 0.8954 (ptp-110) cc_final: 0.8128 (ptt180) REVERT: F 168 ARG cc_start: 0.8235 (mmm160) cc_final: 0.7960 (mmm160) REVERT: F 183 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8735 (tt) REVERT: F 260 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6876 (mm-30) REVERT: F 278 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.8812 (mm) REVERT: F 310 LYS cc_start: 0.9185 (mttt) cc_final: 0.8953 (mttt) REVERT: F 315 SER cc_start: 0.8992 (t) cc_final: 0.8631 (p) REVERT: F 389 GLU cc_start: 0.8718 (pt0) cc_final: 0.8398 (pt0) REVERT: F 404 MET cc_start: 0.8893 (ttm) cc_final: 0.8282 (ttt) REVERT: F 500 ILE cc_start: 0.8762 (OUTLIER) cc_final: 0.8508 (pp) REVERT: F 639 LEU cc_start: 0.9731 (OUTLIER) cc_final: 0.9431 (mp) REVERT: F 782 ASN cc_start: 0.8858 (m110) cc_final: 0.8648 (m-40) REVERT: F 963 GLN cc_start: 0.8808 (tp-100) cc_final: 0.8254 (tp-100) REVERT: F 1028 GLU cc_start: 0.4639 (mm-30) cc_final: 0.4400 (mm-30) REVERT: F 1144 ASP cc_start: 0.7194 (t70) cc_final: 0.6671 (t70) REVERT: F 1154 ILE cc_start: 0.9427 (tp) cc_final: 0.9102 (mt) REVERT: F 1174 ASP cc_start: 0.9288 (t0) cc_final: 0.9058 (t70) REVERT: F 1198 ASN cc_start: 0.8552 (m-40) cc_final: 0.8111 (m-40) REVERT: G 205 MET cc_start: 0.9077 (ptm) cc_final: 0.8595 (ptm) REVERT: G 322 THR cc_start: 0.8885 (t) cc_final: 0.8608 (p) REVERT: G 386 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7439 (tm-30) REVERT: G 400 GLU cc_start: 0.8625 (mm-30) cc_final: 0.8403 (mm-30) REVERT: G 403 ILE cc_start: 0.9237 (mp) cc_final: 0.8887 (mp) REVERT: G 407 ARG cc_start: 0.8567 (mmt180) cc_final: 0.7369 (mtm180) REVERT: G 436 LEU cc_start: 0.8614 (OUTLIER) cc_final: 0.7933 (mt) REVERT: G 465 ASN cc_start: 0.7529 (p0) cc_final: 0.7273 (p0) REVERT: G 521 MET cc_start: 0.5230 (mpp) cc_final: 0.4895 (mpp) REVERT: G 544 VAL cc_start: 0.9102 (t) cc_final: 0.8893 (p) REVERT: G 597 GLU cc_start: 0.8455 (mm-30) cc_final: 0.7807 (mm-30) REVERT: G 629 GLN cc_start: 0.8078 (tp40) cc_final: 0.7345 (tp40) REVERT: G 655 GLU cc_start: 0.7538 (pt0) cc_final: 0.7288 (pt0) REVERT: G 697 MET cc_start: 0.9189 (tpp) cc_final: 0.8805 (tpp) REVERT: G 699 ASN cc_start: 0.9173 (t0) cc_final: 0.8881 (t0) REVERT: G 713 ASN cc_start: 0.8950 (m-40) cc_final: 0.8556 (m110) REVERT: G 792 GLN cc_start: 0.8455 (mm-40) cc_final: 0.8111 (mm-40) REVERT: G 795 ASP cc_start: 0.7379 (m-30) cc_final: 0.7091 (m-30) REVERT: G 852 THR cc_start: 0.8900 (m) cc_final: 0.8634 (p) REVERT: G 959 ARG cc_start: 0.8401 (mmt-90) cc_final: 0.7505 (mtp180) REVERT: G 963 GLN cc_start: 0.8799 (tp-100) cc_final: 0.8538 (tp40) REVERT: G 1037 VAL cc_start: 0.9047 (t) cc_final: 0.8710 (m) REVERT: H 107 LYS cc_start: 0.8135 (tttt) cc_final: 0.7802 (tppt) REVERT: H 165 ASP cc_start: 0.7767 (t70) cc_final: 0.7122 (t70) REVERT: H 220 ILE cc_start: 0.9230 (OUTLIER) cc_final: 0.9015 (mt) REVERT: H 252 LEU cc_start: 0.9136 (tp) cc_final: 0.8830 (tp) REVERT: H 262 ARG cc_start: 0.8519 (mpt-90) cc_final: 0.8231 (mmt-90) REVERT: H 310 LYS cc_start: 0.9402 (mttt) cc_final: 0.8855 (mtmt) REVERT: H 404 MET cc_start: 0.8399 (ttm) cc_final: 0.7959 (ttt) REVERT: H 552 ASP cc_start: 0.8458 (p0) cc_final: 0.7946 (p0) REVERT: H 578 ASP cc_start: 0.8865 (t70) cc_final: 0.8643 (t0) REVERT: H 677 TYR cc_start: 0.9040 (t80) cc_final: 0.8624 (t80) REVERT: H 782 ASN cc_start: 0.8695 (m110) cc_final: 0.8481 (m110) REVERT: H 886 ASP cc_start: 0.7675 (t70) cc_final: 0.7378 (t70) REVERT: H 1006 ARG cc_start: 0.8545 (ttt90) cc_final: 0.8076 (ttm-80) REVERT: H 1040 ASP cc_start: 0.8269 (p0) cc_final: 0.7909 (p0) REVERT: H 1077 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7710 (mt-10) REVERT: H 1085 LEU cc_start: 0.9256 (OUTLIER) cc_final: 0.8999 (pp) REVERT: H 1096 GLU cc_start: 0.8255 (mt-10) cc_final: 0.8003 (mt-10) REVERT: H 1101 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8101 (mt-10) REVERT: I 152 MET cc_start: 0.8143 (tmm) cc_final: 0.7903 (tmm) REVERT: I 158 ARG cc_start: 0.7782 (ptm-80) cc_final: 0.7537 (ttp80) REVERT: I 165 ASP cc_start: 0.6543 (t0) cc_final: 0.5802 (t0) REVERT: I 203 SER cc_start: 0.8962 (m) cc_final: 0.8470 (t) REVERT: I 260 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7393 (mt-10) REVERT: I 295 SER cc_start: 0.9467 (t) cc_final: 0.9033 (m) REVERT: I 329 MET cc_start: 0.8506 (mmm) cc_final: 0.7437 (mmm) REVERT: I 373 ARG cc_start: 0.8031 (ttm-80) cc_final: 0.7029 (ttt-90) REVERT: I 392 ASP cc_start: 0.8243 (p0) cc_final: 0.8016 (p0) REVERT: I 407 ARG cc_start: 0.8697 (mmt180) cc_final: 0.7571 (mtm180) REVERT: I 478 THR cc_start: 0.9134 (m) cc_final: 0.8858 (p) REVERT: I 512 SER cc_start: 0.9493 (t) cc_final: 0.9241 (m) REVERT: I 597 GLU cc_start: 0.8652 (OUTLIER) cc_final: 0.8303 (mm-30) REVERT: I 661 THR cc_start: 0.9617 (m) cc_final: 0.9386 (p) REVERT: I 718 THR cc_start: 0.9200 (m) cc_final: 0.8983 (p) REVERT: I 742 MET cc_start: 0.8814 (tpp) cc_final: 0.8532 (tpp) REVERT: I 750 MET cc_start: 0.8981 (mtm) cc_final: 0.8703 (mtp) REVERT: I 795 ASP cc_start: 0.8114 (m-30) cc_final: 0.7576 (m-30) REVERT: I 819 VAL cc_start: 0.9312 (t) cc_final: 0.9038 (t) REVERT: I 902 MET cc_start: 0.8864 (ttm) cc_final: 0.8658 (ttm) REVERT: I 959 ARG cc_start: 0.8805 (mmt-90) cc_final: 0.7973 (mtt180) REVERT: I 969 MET cc_start: 0.8241 (mmm) cc_final: 0.7765 (mmm) REVERT: I 1135 TYR cc_start: 0.9150 (m-80) cc_final: 0.8615 (m-80) REVERT: I 1186 ASN cc_start: 0.8728 (m-40) cc_final: 0.8406 (m-40) REVERT: I 1189 THR cc_start: 0.8760 (m) cc_final: 0.8276 (p) REVERT: J 25 LYS cc_start: 0.8064 (tttm) cc_final: 0.7710 (tptt) REVERT: J 58 SER cc_start: 0.8464 (t) cc_final: 0.8082 (p) REVERT: J 65 ASP cc_start: 0.7382 (p0) cc_final: 0.6580 (t0) REVERT: J 106 MET cc_start: 0.5973 (ttp) cc_final: 0.5658 (ttm) REVERT: J 228 MET cc_start: 0.8620 (ttp) cc_final: 0.8408 (ttp) REVERT: J 252 LEU cc_start: 0.8855 (tp) cc_final: 0.8465 (tp) REVERT: J 259 LEU cc_start: 0.8763 (tp) cc_final: 0.8540 (tp) REVERT: J 283 ILE cc_start: 0.8750 (OUTLIER) cc_final: 0.8483 (tt) REVERT: J 300 MET cc_start: 0.9152 (tmm) cc_final: 0.8827 (ttp) REVERT: J 303 GLN cc_start: 0.9114 (mt0) cc_final: 0.8834 (mt0) REVERT: J 314 SER cc_start: 0.8229 (p) cc_final: 0.7760 (m) REVERT: J 389 GLU cc_start: 0.8410 (pt0) cc_final: 0.8089 (pt0) REVERT: J 418 GLN cc_start: 0.8911 (mt0) cc_final: 0.8575 (tt0) REVERT: J 422 GLU cc_start: 0.8157 (mt-10) cc_final: 0.7635 (mt-10) REVERT: J 449 GLU cc_start: 0.6017 (tp30) cc_final: 0.5769 (tp30) REVERT: J 459 LEU cc_start: 0.9383 (OUTLIER) cc_final: 0.8872 (mp) REVERT: J 521 MET cc_start: -0.3669 (mmm) cc_final: -0.3925 (mmm) REVERT: J 552 ASP cc_start: 0.7869 (p0) cc_final: 0.7636 (p0) REVERT: J 563 MET cc_start: 0.9205 (ttp) cc_final: 0.8905 (tmm) REVERT: J 565 LYS cc_start: 0.8779 (ttmm) cc_final: 0.8490 (ttpp) REVERT: J 578 ASP cc_start: 0.8804 (t0) cc_final: 0.8583 (t0) REVERT: J 682 GLN cc_start: 0.8533 (mt0) cc_final: 0.8101 (mp10) REVERT: J 814 ASP cc_start: 0.8585 (t0) cc_final: 0.8285 (t70) REVERT: J 831 LEU cc_start: 0.9057 (tp) cc_final: 0.8733 (tp) REVERT: J 862 GLU cc_start: 0.8393 (mm-30) cc_final: 0.7063 (mm-30) REVERT: J 928 ASP cc_start: 0.8889 (t70) cc_final: 0.8598 (t0) REVERT: J 957 ILE cc_start: 0.9363 (mt) cc_final: 0.8886 (mt) REVERT: J 974 LEU cc_start: 0.9545 (mp) cc_final: 0.9272 (mp) REVERT: J 1019 THR cc_start: 0.9111 (m) cc_final: 0.8323 (p) REVERT: J 1102 GLU cc_start: 0.8313 (tp30) cc_final: 0.7792 (tp30) REVERT: J 1198 ASN cc_start: 0.8833 (t0) cc_final: 0.8336 (m-40) REVERT: K 155 ASN cc_start: 0.9010 (t0) cc_final: 0.8806 (t0) REVERT: K 200 LEU cc_start: 0.8983 (pp) cc_final: 0.8563 (pp) REVERT: K 366 ASP cc_start: 0.8553 (p0) cc_final: 0.8282 (p0) REVERT: K 386 GLU cc_start: 0.8093 (tm-30) cc_final: 0.7600 (tm-30) REVERT: K 403 ILE cc_start: 0.9406 (OUTLIER) cc_final: 0.9170 (mp) REVERT: K 449 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7850 (mt-10) REVERT: K 450 ASP cc_start: 0.7998 (m-30) cc_final: 0.7608 (m-30) REVERT: K 457 MET cc_start: 0.8700 (mmm) cc_final: 0.8365 (mmm) REVERT: K 494 THR cc_start: 0.9276 (m) cc_final: 0.8813 (p) REVERT: K 513 GLU cc_start: 0.8372 (mm-30) cc_final: 0.7936 (mm-30) REVERT: K 566 CYS cc_start: 0.8829 (t) cc_final: 0.8592 (t) REVERT: K 597 GLU cc_start: 0.8827 (mm-30) cc_final: 0.8593 (mm-30) REVERT: K 632 ASN cc_start: 0.8885 (t0) cc_final: 0.8274 (m-40) REVERT: K 644 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7937 (mm-30) REVERT: K 727 ARG cc_start: 0.8518 (ttm110) cc_final: 0.8178 (mmm-85) REVERT: K 861 ARG cc_start: 0.8927 (ttp80) cc_final: 0.8207 (ttp80) REVERT: K 1078 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8556 (pp) REVERT: K 1106 LYS cc_start: 0.9143 (mtpp) cc_final: 0.8621 (mtpt) REVERT: K 1176 ASN cc_start: 0.8876 (m-40) cc_final: 0.8594 (m110) REVERT: L 18 ASP cc_start: 0.8582 (t0) cc_final: 0.8290 (m-30) REVERT: L 94 THR cc_start: 0.8645 (m) cc_final: 0.8160 (p) REVERT: L 109 THR cc_start: 0.8434 (m) cc_final: 0.7925 (p) REVERT: L 129 MET cc_start: -0.3880 (OUTLIER) cc_final: -0.4256 (mtt) REVERT: L 168 ARG cc_start: 0.8139 (ttm170) cc_final: 0.7734 (ttm110) REVERT: L 192 GLU cc_start: 0.8377 (tt0) cc_final: 0.7933 (tt0) REVERT: L 195 ILE cc_start: 0.9530 (mt) cc_final: 0.9223 (mt) REVERT: L 202 THR cc_start: 0.9121 (m) cc_final: 0.8900 (t) REVERT: L 217 LYS cc_start: 0.8414 (mmmt) cc_final: 0.8088 (mmmm) REVERT: L 225 PHE cc_start: 0.8675 (m-80) cc_final: 0.8397 (m-80) REVERT: L 260 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6558 (mm-30) REVERT: L 388 MET cc_start: 0.8263 (tpp) cc_final: 0.7912 (mmm) REVERT: L 392 ASP cc_start: 0.8822 (p0) cc_final: 0.8129 (p0) REVERT: L 422 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7644 (mt-10) REVERT: L 439 THR cc_start: 0.8341 (p) cc_final: 0.8126 (p) REVERT: L 481 ARG cc_start: 0.8545 (mtp85) cc_final: 0.8285 (ttm-80) REVERT: L 597 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8694 (mm-30) REVERT: L 715 VAL cc_start: 0.9555 (t) cc_final: 0.9274 (p) REVERT: L 741 THR cc_start: 0.8174 (OUTLIER) cc_final: 0.7872 (t) REVERT: L 814 ASP cc_start: 0.8277 (t0) cc_final: 0.8035 (t0) REVERT: L 1028 GLU cc_start: 0.5792 (mm-30) cc_final: 0.5540 (mm-30) REVERT: L 1030 GLN cc_start: 0.8673 (pt0) cc_final: 0.8460 (pt0) REVERT: L 1047 TYR cc_start: 0.8955 (m-10) cc_final: 0.8264 (m-80) REVERT: L 1089 ASP cc_start: 0.8496 (m-30) cc_final: 0.8214 (t70) REVERT: L 1100 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8689 (tt) REVERT: L 1174 ASP cc_start: 0.8899 (t0) cc_final: 0.8698 (t70) REVERT: L 1181 THR cc_start: 0.9089 (m) cc_final: 0.8862 (p) outliers start: 449 outliers final: 295 residues processed: 3729 average time/residue: 0.8791 time to fit residues: 5762.8500 Evaluate side-chains 3593 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 3273 time to evaluate : 8.306 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 84 ILE Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 237 ASP Chi-restraints excluded: chain A residue 339 GLU Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 385 ARG Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 569 VAL Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 593 LYS Chi-restraints excluded: chain A residue 596 ASP Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1077 SER Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1226 SER Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 211 VAL Chi-restraints excluded: chain B residue 218 SER Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 430 ILE Chi-restraints excluded: chain B residue 440 ASP Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 676 LEU Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 593 LEU Chi-restraints excluded: chain C residue 597 GLU Chi-restraints excluded: chain C residue 668 LEU Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 711 VAL Chi-restraints excluded: chain C residue 716 ASN Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain D residue 119 CYS Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 418 GLN Chi-restraints excluded: chain D residue 434 ILE Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 500 ILE Chi-restraints excluded: chain D residue 514 ILE Chi-restraints excluded: chain D residue 565 LYS Chi-restraints excluded: chain D residue 634 GLN Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 920 LEU Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1037 VAL Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1119 ILE Chi-restraints excluded: chain D residue 1140 GLU Chi-restraints excluded: chain D residue 1194 LEU Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 324 ILE Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 412 ASP Chi-restraints excluded: chain E residue 513 GLU Chi-restraints excluded: chain E residue 541 VAL Chi-restraints excluded: chain E residue 545 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 702 SER Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 795 ASP Chi-restraints excluded: chain E residue 824 CYS Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 909 PHE Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 966 SER Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 207 LEU Chi-restraints excluded: chain F residue 212 SER Chi-restraints excluded: chain F residue 278 LEU Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 418 GLN Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 556 SER Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 606 MET Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 644 GLU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 715 VAL Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 822 MET Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1178 ARG Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain G residue 282 TYR Chi-restraints excluded: chain G residue 285 ASN Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 436 LEU Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 660 SER Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 758 LEU Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1040 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain G residue 1138 THR Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain H residue 220 ILE Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 295 SER Chi-restraints excluded: chain H residue 439 THR Chi-restraints excluded: chain H residue 462 ILE Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 548 ASP Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 599 ILE Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 750 MET Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 902 MET Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 920 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1195 TYR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 LEU Chi-restraints excluded: chain I residue 220 ILE Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 403 ILE Chi-restraints excluded: chain I residue 440 ILE Chi-restraints excluded: chain I residue 543 THR Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 709 ILE Chi-restraints excluded: chain I residue 734 THR Chi-restraints excluded: chain I residue 741 THR Chi-restraints excluded: chain I residue 784 LEU Chi-restraints excluded: chain I residue 831 LEU Chi-restraints excluded: chain I residue 847 SER Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1050 ASP Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 283 ILE Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 470 LEU Chi-restraints excluded: chain J residue 472 LEU Chi-restraints excluded: chain J residue 474 GLU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 556 SER Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 644 GLU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 916 ASP Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1021 VAL Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 162 THR Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 207 LEU Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 560 LEU Chi-restraints excluded: chain K residue 593 LEU Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 750 MET Chi-restraints excluded: chain K residue 919 LEU Chi-restraints excluded: chain K residue 945 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1040 ASP Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1094 LEU Chi-restraints excluded: chain K residue 1204 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 185 SER Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 444 TRP Chi-restraints excluded: chain L residue 473 VAL Chi-restraints excluded: chain L residue 486 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 548 ASP Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 709 ILE Chi-restraints excluded: chain L residue 741 THR Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1037 VAL Chi-restraints excluded: chain L residue 1044 ASP Chi-restraints excluded: chain L residue 1049 SER Chi-restraints excluded: chain L residue 1050 ASP Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1140 GLU Chi-restraints excluded: chain L residue 1148 SER Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 1054 optimal weight: 2.9990 chunk 718 optimal weight: 10.0000 chunk 18 optimal weight: 0.0040 chunk 942 optimal weight: 7.9990 chunk 522 optimal weight: 20.0000 chunk 1080 optimal weight: 10.0000 chunk 875 optimal weight: 5.9990 chunk 1 optimal weight: 20.0000 chunk 646 optimal weight: 20.0000 chunk 1136 optimal weight: 10.0000 chunk 319 optimal weight: 0.0870 overall best weight: 3.4176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 51 HIS ** A 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 677 ASN B 460 ASN C 248 ASN C 418 GLN C 425 ASN ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 748 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 ASN E 418 GLN E 461 ASN ** E 873 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 962 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 47 ASN ** F 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 855 GLN ** G 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 358 GLN G 716 ASN G 738 GLN G 875 GLN ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN G1091 GLN H 454 GLN H 652 GLN H 792 GLN H1198 ASN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 635 GLN ** I 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 958 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 495 ASN J 738 GLN J 776 GLN ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 241 ASN ** K 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 962 GLN ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 738 GLN ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 792 GLN L 949 HIS ** L 973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L1091 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8424 moved from start: 0.3441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 103989 Z= 0.210 Angle : 0.617 11.558 142484 Z= 0.297 Chirality : 0.044 0.273 16582 Planarity : 0.004 0.058 18533 Dihedral : 4.759 87.656 14247 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 12.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.92 % Favored : 95.08 % Rotamer: Outliers : 4.52 % Allowed : 17.44 % Favored : 78.04 % 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: -1.06 (0.07), residues: 13114 helix: 0.26 (0.08), residues: 4799 sheet: -1.47 (0.15), residues: 1092 loop : -1.25 (0.07), residues: 7223 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP F 444 HIS 0.009 0.001 HIS K 804 PHE 0.028 0.001 PHE C1004 TYR 0.023 0.001 TYR L 182 ARG 0.008 0.000 ARG E 437 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3808 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 507 poor density : 3301 time to evaluate : 8.575 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 3 GLU cc_start: 0.8033 (pm20) cc_final: 0.7719 (pm20) REVERT: A 40 GLN cc_start: 0.8545 (tt0) cc_final: 0.8319 (tt0) REVERT: A 50 ASP cc_start: 0.8370 (t0) cc_final: 0.8031 (t0) REVERT: A 70 TRP cc_start: 0.8994 (p-90) cc_final: 0.7816 (p-90) REVERT: A 74 PHE cc_start: 0.8625 (m-10) cc_final: 0.8262 (m-10) REVERT: A 136 SER cc_start: 0.9310 (t) cc_final: 0.8978 (p) REVERT: A 237 ASP cc_start: 0.8493 (OUTLIER) cc_final: 0.8241 (t70) REVERT: A 261 MET cc_start: 0.8962 (ttp) cc_final: 0.8737 (ttp) REVERT: A 369 ARG cc_start: 0.8614 (mtp85) cc_final: 0.8226 (ttt90) REVERT: A 425 GLN cc_start: 0.8086 (mm-40) cc_final: 0.7408 (mm-40) REVERT: A 454 GLN cc_start: 0.8358 (mt0) cc_final: 0.8103 (mm-40) REVERT: A 521 MET cc_start: 0.4296 (ptt) cc_final: 0.3371 (ppp) REVERT: A 535 MET cc_start: 0.4936 (ttp) cc_final: 0.4659 (ttm) REVERT: A 553 ASN cc_start: 0.8723 (m110) cc_final: 0.8238 (m-40) REVERT: A 589 ASN cc_start: 0.8779 (OUTLIER) cc_final: 0.8227 (p0) REVERT: A 612 MET cc_start: 0.8988 (mtp) cc_final: 0.8653 (mtp) REVERT: A 614 GLU cc_start: 0.8537 (tt0) cc_final: 0.8218 (tt0) REVERT: A 620 ASN cc_start: 0.7207 (t0) cc_final: 0.6984 (t0) REVERT: A 622 ASP cc_start: 0.7187 (t0) cc_final: 0.6913 (t0) REVERT: A 635 ASP cc_start: 0.8583 (t0) cc_final: 0.8276 (t0) REVERT: A 710 ASN cc_start: 0.8948 (m110) cc_final: 0.8297 (m110) REVERT: A 776 ASN cc_start: 0.7956 (t0) cc_final: 0.7555 (t0) REVERT: A 789 LYS cc_start: 0.9209 (mttt) cc_final: 0.8854 (mmmm) REVERT: A 840 ASN cc_start: 0.8957 (t0) cc_final: 0.8714 (t0) REVERT: A 903 ASP cc_start: 0.8295 (m-30) cc_final: 0.7982 (m-30) REVERT: A 937 LEU cc_start: 0.8852 (mt) cc_final: 0.8597 (mm) REVERT: A 959 TYR cc_start: 0.8522 (p90) cc_final: 0.8044 (p90) REVERT: A 961 ARG cc_start: 0.7306 (ttt90) cc_final: 0.6870 (tpt-90) REVERT: A 1000 TYR cc_start: 0.8641 (t80) cc_final: 0.8373 (t80) REVERT: A 1003 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7652 (mm-30) REVERT: A 1047 THR cc_start: 0.9361 (m) cc_final: 0.9138 (p) REVERT: A 1138 THR cc_start: 0.9158 (m) cc_final: 0.8734 (p) REVERT: A 1161 MET cc_start: 0.8893 (mmm) cc_final: 0.7986 (mmm) REVERT: A 1181 VAL cc_start: 0.9015 (p) cc_final: 0.8811 (m) REVERT: A 1182 GLN cc_start: 0.8474 (tt0) cc_final: 0.8223 (tt0) REVERT: A 1233 LEU cc_start: 0.9361 (mt) cc_final: 0.8772 (mm) REVERT: A 1237 CYS cc_start: 0.9203 (m) cc_final: 0.8987 (m) REVERT: A 1272 ARG cc_start: 0.8688 (mtm110) cc_final: 0.8075 (ttm-80) REVERT: B 35 ASP cc_start: 0.7954 (m-30) cc_final: 0.7643 (m-30) REVERT: B 48 GLN cc_start: 0.8141 (tt0) cc_final: 0.7859 (tt0) REVERT: B 198 LEU cc_start: 0.9583 (pp) cc_final: 0.9355 (pp) REVERT: B 211 VAL cc_start: 0.8666 (OUTLIER) cc_final: 0.8436 (t) REVERT: B 253 LEU cc_start: 0.9009 (mp) cc_final: 0.8749 (mp) REVERT: B 299 GLU cc_start: 0.8184 (tp30) cc_final: 0.7798 (tp30) REVERT: B 348 LEU cc_start: 0.9294 (mm) cc_final: 0.9031 (mm) REVERT: B 399 MET cc_start: 0.8776 (mtm) cc_final: 0.8573 (ptm) REVERT: B 418 ILE cc_start: 0.8917 (mt) cc_final: 0.8627 (mt) REVERT: B 424 MET cc_start: 0.7751 (mtt) cc_final: 0.7403 (mtt) REVERT: B 438 ASP cc_start: 0.8723 (t0) cc_final: 0.8399 (t70) REVERT: B 468 ARG cc_start: 0.8799 (ptm-80) cc_final: 0.8399 (ptp90) REVERT: B 504 GLN cc_start: 0.9243 (tp40) cc_final: 0.8940 (tp-100) REVERT: B 507 ARG cc_start: 0.8793 (mmm-85) cc_final: 0.8557 (mmm-85) REVERT: B 568 CYS cc_start: 0.9297 (m) cc_final: 0.8986 (m) REVERT: B 604 LYS cc_start: 0.8669 (tptt) cc_final: 0.8331 (tptp) REVERT: B 669 GLU cc_start: 0.7699 (tm-30) cc_final: 0.6590 (tm-30) REVERT: B 688 THR cc_start: 0.8467 (t) cc_final: 0.8134 (t) REVERT: B 707 SER cc_start: 0.9185 (p) cc_final: 0.8490 (m) REVERT: B 708 PHE cc_start: 0.9012 (p90) cc_final: 0.8437 (p90) REVERT: B 713 GLU cc_start: 0.7525 (tp30) cc_final: 0.7209 (tp30) REVERT: C 155 ASN cc_start: 0.8445 (m110) cc_final: 0.7891 (m110) REVERT: C 157 ILE cc_start: 0.9203 (OUTLIER) cc_final: 0.8901 (mp) REVERT: C 429 ASN cc_start: 0.7839 (m-40) cc_final: 0.7517 (m-40) REVERT: C 439 THR cc_start: 0.7895 (p) cc_final: 0.7535 (p) REVERT: C 494 THR cc_start: 0.9363 (m) cc_final: 0.9018 (p) REVERT: C 516 ARG cc_start: 0.8012 (ttm-80) cc_final: 0.7778 (tpp-160) REVERT: C 562 SER cc_start: 0.9250 (m) cc_final: 0.8768 (p) REVERT: C 593 LEU cc_start: 0.9548 (OUTLIER) cc_final: 0.9131 (pp) REVERT: C 597 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: C 686 ARG cc_start: 0.8322 (mtp-110) cc_final: 0.8069 (mtp85) REVERT: C 702 SER cc_start: 0.9225 (t) cc_final: 0.9003 (m) REVERT: C 727 ARG cc_start: 0.8808 (tpp80) cc_final: 0.8365 (ttm-80) REVERT: C 784 LEU cc_start: 0.9314 (mt) cc_final: 0.8908 (mt) REVERT: C 862 GLU cc_start: 0.9066 (mm-30) cc_final: 0.8607 (mm-30) REVERT: C 886 ASP cc_start: 0.8403 (t0) cc_final: 0.7916 (m-30) REVERT: C 955 SER cc_start: 0.8688 (OUTLIER) cc_final: 0.8424 (t) REVERT: C 1044 ASP cc_start: 0.8869 (m-30) cc_final: 0.8599 (m-30) REVERT: C 1077 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7943 (mt-10) REVERT: C 1096 GLU cc_start: 0.8315 (mt-10) cc_final: 0.7393 (mm-30) REVERT: C 1108 ASN cc_start: 0.8284 (m110) cc_final: 0.7745 (m110) REVERT: C 1155 ASP cc_start: 0.8395 (t70) cc_final: 0.8094 (t0) REVERT: C 1174 ASP cc_start: 0.8935 (t0) cc_final: 0.8422 (t0) REVERT: D 168 ARG cc_start: 0.8460 (mmt180) cc_final: 0.8114 (tpp80) REVERT: D 192 GLU cc_start: 0.7855 (tt0) cc_final: 0.7643 (tt0) REVERT: D 373 ARG cc_start: 0.7783 (ptp-170) cc_final: 0.6128 (pmt-80) REVERT: D 387 CYS cc_start: 0.7551 (t) cc_final: 0.7025 (t) REVERT: D 418 GLN cc_start: 0.8750 (OUTLIER) cc_final: 0.8480 (tt0) REVERT: D 421 ASN cc_start: 0.8830 (t0) cc_final: 0.8609 (t0) REVERT: D 437 ARG cc_start: 0.8706 (mmt90) cc_final: 0.8438 (mmt90) REVERT: D 449 GLU cc_start: 0.6679 (tp30) cc_final: 0.6217 (tp30) REVERT: D 498 THR cc_start: 0.8957 (m) cc_final: 0.8560 (p) REVERT: D 513 GLU cc_start: 0.7724 (tp30) cc_final: 0.7187 (tp30) REVERT: D 565 LYS cc_start: 0.9349 (OUTLIER) cc_final: 0.9099 (mtmm) REVERT: D 609 THR cc_start: 0.8364 (p) cc_final: 0.8125 (p) REVERT: D 635 GLN cc_start: 0.8785 (tm-30) cc_final: 0.8367 (tm-30) REVERT: D 695 SER cc_start: 0.9297 (m) cc_final: 0.9077 (p) REVERT: D 727 ARG cc_start: 0.8983 (mtt180) cc_final: 0.8629 (mtt180) REVERT: D 799 ASP cc_start: 0.8345 (t0) cc_final: 0.8095 (t0) REVERT: D 837 TYR cc_start: 0.8858 (m-10) cc_final: 0.8614 (m-10) REVERT: D 850 MET cc_start: 0.8616 (ttm) cc_final: 0.8408 (ttt) REVERT: D 862 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7982 (mm-30) REVERT: D 900 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7932 (mm-30) REVERT: D 920 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8805 (mp) REVERT: D 930 ARG cc_start: 0.8691 (mtm-85) cc_final: 0.8364 (mtm180) REVERT: D 974 LEU cc_start: 0.9609 (mp) cc_final: 0.9266 (mp) REVERT: D 1060 ARG cc_start: 0.8454 (ttm-80) cc_final: 0.8026 (ttm170) REVERT: D 1077 GLU cc_start: 0.8436 (mt-10) cc_final: 0.8161 (mt-10) REVERT: D 1100 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9034 (tt) REVERT: D 1160 GLU cc_start: 0.7355 (pt0) cc_final: 0.7022 (pt0) REVERT: D 1209 TYR cc_start: 0.8865 (m-80) cc_final: 0.8597 (m-80) REVERT: E 158 ARG cc_start: 0.8150 (ttm-80) cc_final: 0.7820 (ttm-80) REVERT: E 162 THR cc_start: 0.9319 (p) cc_final: 0.9057 (t) REVERT: E 166 ASP cc_start: 0.8589 (t0) cc_final: 0.8069 (t0) REVERT: E 168 ARG cc_start: 0.8112 (ttm110) cc_final: 0.7857 (ttm-80) REVERT: E 205 MET cc_start: 0.8778 (ptm) cc_final: 0.8208 (ptp) REVERT: E 224 TRP cc_start: 0.9226 (m100) cc_final: 0.8942 (m100) REVERT: E 329 MET cc_start: 0.8260 (mmm) cc_final: 0.7484 (mmm) REVERT: E 386 GLU cc_start: 0.7881 (tm-30) cc_final: 0.7587 (tm-30) REVERT: E 489 ASP cc_start: 0.8058 (t0) cc_final: 0.7655 (t0) REVERT: E 530 LYS cc_start: 0.9074 (mtmm) cc_final: 0.8450 (mmtp) REVERT: E 575 MET cc_start: 0.9432 (mmm) cc_final: 0.9227 (mmm) REVERT: E 632 ASN cc_start: 0.8407 (t0) cc_final: 0.8096 (m-40) REVERT: E 647 ARG cc_start: 0.8907 (mtp85) cc_final: 0.8596 (mtt-85) REVERT: E 652 GLN cc_start: 0.7913 (mm110) cc_final: 0.7573 (mm110) REVERT: E 795 ASP cc_start: 0.7052 (t70) cc_final: 0.6364 (t70) REVERT: E 839 LYS cc_start: 0.8734 (ttpt) cc_final: 0.8474 (ttpp) REVERT: E 907 ASP cc_start: 0.7849 (m-30) cc_final: 0.7593 (m-30) REVERT: E 1019 THR cc_start: 0.9558 (OUTLIER) cc_final: 0.9320 (t) REVERT: E 1096 GLU cc_start: 0.7453 (tt0) cc_final: 0.5621 (tt0) REVERT: E 1108 ASN cc_start: 0.8689 (m-40) cc_final: 0.8276 (m-40) REVERT: E 1129 THR cc_start: 0.9341 (m) cc_final: 0.9042 (p) REVERT: E 1160 GLU cc_start: 0.8084 (pm20) cc_final: 0.7701 (pm20) REVERT: E 1187 ARG cc_start: 0.8628 (ptp90) cc_final: 0.8416 (ptp90) REVERT: F 58 SER cc_start: 0.9196 (t) cc_final: 0.8960 (p) REVERT: F 75 ASP cc_start: 0.8373 (m-30) cc_final: 0.7468 (t0) REVERT: F 77 ASP cc_start: 0.8417 (m-30) cc_final: 0.8157 (m-30) REVERT: F 81 ARG cc_start: 0.8969 (ptp-110) cc_final: 0.8123 (ptt180) REVERT: F 168 ARG cc_start: 0.8170 (mmm160) cc_final: 0.7814 (mtp85) REVERT: F 183 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8761 (tt) REVERT: F 260 GLU cc_start: 0.7160 (mm-30) cc_final: 0.6909 (mm-30) REVERT: F 315 SER cc_start: 0.9022 (t) cc_final: 0.8784 (p) REVERT: F 404 MET cc_start: 0.8920 (ttm) cc_final: 0.8569 (ttm) REVERT: F 500 ILE cc_start: 0.8624 (OUTLIER) cc_final: 0.8370 (pp) REVERT: F 565 LYS cc_start: 0.8864 (OUTLIER) cc_final: 0.8579 (ttpp) REVERT: F 862 GLU cc_start: 0.8747 (mm-30) cc_final: 0.8425 (mm-30) REVERT: F 916 ASP cc_start: 0.7672 (m-30) cc_final: 0.7328 (m-30) REVERT: F 963 GLN cc_start: 0.8854 (tp-100) cc_final: 0.8298 (tp-100) REVERT: F 1144 ASP cc_start: 0.7161 (t70) cc_final: 0.6737 (t70) REVERT: F 1154 ILE cc_start: 0.9413 (tp) cc_final: 0.9064 (mt) REVERT: F 1167 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.9201 (mp) REVERT: F 1186 ASN cc_start: 0.8206 (OUTLIER) cc_final: 0.7899 (p0) REVERT: F 1198 ASN cc_start: 0.8684 (m-40) cc_final: 0.8127 (m-40) REVERT: G 322 THR cc_start: 0.8944 (t) cc_final: 0.8742 (p) REVERT: G 370 ARG cc_start: 0.8481 (ttp80) cc_final: 0.8116 (ttp80) REVERT: G 386 GLU cc_start: 0.8189 (tm-30) cc_final: 0.7403 (tm-30) REVERT: G 403 ILE cc_start: 0.9324 (OUTLIER) cc_final: 0.8941 (mp) REVERT: G 407 ARG cc_start: 0.8659 (mmt180) cc_final: 0.7533 (mtt180) REVERT: G 465 ASN cc_start: 0.7569 (p0) cc_final: 0.7321 (p0) REVERT: G 521 MET cc_start: 0.5365 (mpp) cc_final: 0.5010 (mpp) REVERT: G 597 GLU cc_start: 0.8517 (mm-30) cc_final: 0.7899 (mm-30) REVERT: G 629 GLN cc_start: 0.8066 (tp40) cc_final: 0.7318 (tp40) REVERT: G 655 GLU cc_start: 0.7555 (pt0) cc_final: 0.7304 (pt0) REVERT: G 675 MET cc_start: 0.8849 (mtp) cc_final: 0.8575 (mtm) REVERT: G 697 MET cc_start: 0.9205 (tpp) cc_final: 0.8748 (tpp) REVERT: G 699 ASN cc_start: 0.9169 (t0) cc_final: 0.8902 (t0) REVERT: G 713 ASN cc_start: 0.8943 (m-40) cc_final: 0.8577 (m110) REVERT: G 792 GLN cc_start: 0.8438 (mm-40) cc_final: 0.8075 (mm-40) REVERT: G 795 ASP cc_start: 0.7432 (m-30) cc_final: 0.7144 (m-30) REVERT: G 854 ASN cc_start: 0.9421 (t0) cc_final: 0.9208 (m-40) REVERT: G 959 ARG cc_start: 0.8422 (mmt-90) cc_final: 0.7569 (mtm180) REVERT: G 1037 VAL cc_start: 0.9055 (t) cc_final: 0.8767 (m) REVERT: H 107 LYS cc_start: 0.8187 (tttt) cc_final: 0.7836 (tppt) REVERT: H 165 ASP cc_start: 0.7822 (t70) cc_final: 0.7164 (t70) REVERT: H 252 LEU cc_start: 0.9142 (tp) cc_final: 0.8844 (tp) REVERT: H 262 ARG cc_start: 0.8537 (mpt-90) cc_final: 0.8260 (mmt-90) REVERT: H 552 ASP cc_start: 0.8426 (p0) cc_final: 0.7851 (p0) REVERT: H 578 ASP cc_start: 0.8935 (t70) cc_final: 0.8676 (t0) REVERT: H 782 ASN cc_start: 0.8798 (m110) cc_final: 0.8491 (m110) REVERT: H 886 ASP cc_start: 0.7710 (t70) cc_final: 0.7424 (t70) REVERT: H 920 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8262 (tp) REVERT: H 1006 ARG cc_start: 0.8501 (ttt90) cc_final: 0.8068 (ttm-80) REVERT: H 1040 ASP cc_start: 0.8296 (p0) cc_final: 0.7935 (p0) REVERT: H 1077 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7645 (mt-10) REVERT: H 1085 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.9021 (pp) REVERT: H 1096 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8033 (mt-10) REVERT: I 152 MET cc_start: 0.8167 (tmm) cc_final: 0.7922 (tmm) REVERT: I 158 ARG cc_start: 0.7800 (ptm-80) cc_final: 0.7560 (ttp80) REVERT: I 165 ASP cc_start: 0.6544 (t0) cc_final: 0.5765 (t0) REVERT: I 203 SER cc_start: 0.9085 (m) cc_final: 0.8793 (t) REVERT: I 205 MET cc_start: 0.8783 (ptm) cc_final: 0.8518 (ptm) REVERT: I 226 MET cc_start: 0.8374 (mmp) cc_final: 0.7968 (mmm) REVERT: I 260 GLU cc_start: 0.7642 (mt-10) cc_final: 0.7320 (mt-10) REVERT: I 295 SER cc_start: 0.9491 (t) cc_final: 0.9012 (m) REVERT: I 329 MET cc_start: 0.8521 (mmm) cc_final: 0.7443 (mmm) REVERT: I 373 ARG cc_start: 0.8060 (ttm-80) cc_final: 0.6969 (ttt-90) REVERT: I 407 ARG cc_start: 0.8755 (mmt180) cc_final: 0.7527 (mtp180) REVERT: I 478 THR cc_start: 0.9087 (m) cc_final: 0.8820 (p) REVERT: I 512 SER cc_start: 0.9497 (t) cc_final: 0.9235 (m) REVERT: I 595 GLN cc_start: 0.8815 (tm-30) cc_final: 0.8414 (tm-30) REVERT: I 597 GLU cc_start: 0.8835 (OUTLIER) cc_final: 0.8464 (mm-30) REVERT: I 661 THR cc_start: 0.9617 (m) cc_final: 0.9377 (p) REVERT: I 750 MET cc_start: 0.9027 (mtm) cc_final: 0.8774 (mtp) REVERT: I 792 GLN cc_start: 0.8231 (mm-40) cc_final: 0.7948 (mp10) REVERT: I 795 ASP cc_start: 0.8090 (m-30) cc_final: 0.7473 (m-30) REVERT: I 902 MET cc_start: 0.8864 (ttm) cc_final: 0.8644 (ttm) REVERT: I 959 ARG cc_start: 0.8853 (mmt-90) cc_final: 0.8001 (mtt180) REVERT: I 969 MET cc_start: 0.8332 (mmm) cc_final: 0.7891 (mmm) REVERT: I 1135 TYR cc_start: 0.9246 (m-80) cc_final: 0.8645 (m-80) REVERT: I 1186 ASN cc_start: 0.8750 (m-40) cc_final: 0.8352 (m-40) REVERT: I 1189 THR cc_start: 0.8793 (m) cc_final: 0.8525 (p) REVERT: I 1201 TYR cc_start: 0.8737 (m-80) cc_final: 0.8533 (m-80) REVERT: J 25 LYS cc_start: 0.8033 (tttm) cc_final: 0.7699 (tptt) REVERT: J 58 SER cc_start: 0.8456 (t) cc_final: 0.8098 (p) REVERT: J 106 MET cc_start: 0.6016 (ttp) cc_final: 0.5710 (ttm) REVERT: J 228 MET cc_start: 0.8649 (ttp) cc_final: 0.8376 (ttp) REVERT: J 230 GLN cc_start: 0.8549 (mt0) cc_final: 0.8329 (mt0) REVERT: J 252 LEU cc_start: 0.8862 (tp) cc_final: 0.8486 (tp) REVERT: J 283 ILE cc_start: 0.8753 (OUTLIER) cc_final: 0.8516 (tt) REVERT: J 300 MET cc_start: 0.9170 (tmm) cc_final: 0.8871 (ttp) REVERT: J 303 GLN cc_start: 0.9135 (mt0) cc_final: 0.8848 (mt0) REVERT: J 314 SER cc_start: 0.8269 (p) cc_final: 0.7789 (m) REVERT: J 389 GLU cc_start: 0.8412 (pt0) cc_final: 0.8064 (pt0) REVERT: J 404 MET cc_start: 0.8062 (ttt) cc_final: 0.7803 (ttt) REVERT: J 422 GLU cc_start: 0.8146 (mt-10) cc_final: 0.7670 (mt-10) REVERT: J 449 GLU cc_start: 0.5966 (tp30) cc_final: 0.5689 (tp30) REVERT: J 459 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.8995 (mp) REVERT: J 489 ASP cc_start: 0.7971 (t0) cc_final: 0.7644 (t0) REVERT: J 521 MET cc_start: -0.3670 (mmm) cc_final: -0.3896 (mmm) REVERT: J 563 MET cc_start: 0.9205 (ttp) cc_final: 0.8955 (tmm) REVERT: J 565 LYS cc_start: 0.8771 (ttmm) cc_final: 0.8471 (ttpp) REVERT: J 862 GLU cc_start: 0.8533 (mm-30) cc_final: 0.7192 (mm-30) REVERT: J 957 ILE cc_start: 0.9380 (mt) cc_final: 0.8779 (mt) REVERT: J 974 LEU cc_start: 0.9542 (mp) cc_final: 0.9292 (mp) REVERT: J 1019 THR cc_start: 0.9202 (m) cc_final: 0.8371 (p) REVERT: J 1102 GLU cc_start: 0.8359 (tp30) cc_final: 0.7757 (tp30) REVERT: J 1106 LYS cc_start: 0.9076 (mtmt) cc_final: 0.8310 (mtmt) REVERT: J 1198 ASN cc_start: 0.8955 (t0) cc_final: 0.8554 (m-40) REVERT: J 1205 ASP cc_start: 0.7518 (p0) cc_final: 0.7253 (p0) REVERT: J 1208 MET cc_start: 0.7928 (ttm) cc_final: 0.7698 (tpp) REVERT: K 366 ASP cc_start: 0.8553 (p0) cc_final: 0.8271 (p0) REVERT: K 386 GLU cc_start: 0.8079 (tm-30) cc_final: 0.7731 (tm-30) REVERT: K 403 ILE cc_start: 0.9410 (OUTLIER) cc_final: 0.9179 (mp) REVERT: K 449 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7886 (mt-10) REVERT: K 457 MET cc_start: 0.8761 (mmm) cc_final: 0.8389 (mmm) REVERT: K 494 THR cc_start: 0.9325 (m) cc_final: 0.8910 (p) REVERT: K 513 GLU cc_start: 0.8352 (mm-30) cc_final: 0.7306 (mm-30) REVERT: K 516 ARG cc_start: 0.8657 (ttp-110) cc_final: 0.7728 (ttp-110) REVERT: K 566 CYS cc_start: 0.8808 (t) cc_final: 0.8475 (t) REVERT: K 597 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8575 (mm-30) REVERT: K 632 ASN cc_start: 0.8904 (t0) cc_final: 0.8286 (m-40) REVERT: K 644 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7912 (mm-30) REVERT: K 839 LYS cc_start: 0.8817 (ttpp) cc_final: 0.8562 (ttpt) REVERT: K 1078 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8490 (pp) REVERT: K 1176 ASN cc_start: 0.8885 (m-40) cc_final: 0.8623 (m110) REVERT: L 18 ASP cc_start: 0.8658 (t0) cc_final: 0.8323 (m-30) REVERT: L 94 THR cc_start: 0.8662 (m) cc_final: 0.8162 (p) REVERT: L 95 LYS cc_start: 0.9168 (mttp) cc_final: 0.8411 (tptt) REVERT: L 109 THR cc_start: 0.8440 (m) cc_final: 0.7919 (p) REVERT: L 129 MET cc_start: -0.3711 (OUTLIER) cc_final: -0.3934 (mtt) REVERT: L 161 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8889 (mp) REVERT: L 168 ARG cc_start: 0.8161 (ttm170) cc_final: 0.7852 (ttm170) REVERT: L 185 SER cc_start: 0.9246 (OUTLIER) cc_final: 0.8808 (m) REVERT: L 192 GLU cc_start: 0.8402 (tt0) cc_final: 0.7914 (tt0) REVERT: L 195 ILE cc_start: 0.9564 (mt) cc_final: 0.9303 (mt) REVERT: L 225 PHE cc_start: 0.8697 (m-80) cc_final: 0.8428 (m-80) REVERT: L 260 GLU cc_start: 0.6940 (mm-30) cc_final: 0.6552 (mm-30) REVERT: L 388 MET cc_start: 0.8420 (tpp) cc_final: 0.8002 (mmm) REVERT: L 389 GLU cc_start: 0.8489 (pt0) cc_final: 0.7919 (pt0) REVERT: L 392 ASP cc_start: 0.8648 (p0) cc_final: 0.8365 (p0) REVERT: L 422 GLU cc_start: 0.8178 (mt-10) cc_final: 0.7655 (mt-10) REVERT: L 439 THR cc_start: 0.8439 (p) cc_final: 0.8224 (p) REVERT: L 481 ARG cc_start: 0.8530 (mtp85) cc_final: 0.8256 (ttm-80) REVERT: L 513 GLU cc_start: 0.7018 (pm20) cc_final: 0.6108 (pm20) REVERT: L 597 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8525 (mm-30) REVERT: L 635 GLN cc_start: 0.8286 (tm-30) cc_final: 0.7721 (tm-30) REVERT: L 715 VAL cc_start: 0.9558 (t) cc_final: 0.9298 (p) REVERT: L 738 GLN cc_start: 0.8859 (OUTLIER) cc_final: 0.8364 (mt0) REVERT: L 839 LYS cc_start: 0.9285 (mttm) cc_final: 0.8969 (mmtp) REVERT: L 1028 GLU cc_start: 0.5873 (mm-30) cc_final: 0.5514 (mm-30) REVERT: L 1047 TYR cc_start: 0.9105 (m-10) cc_final: 0.8179 (m-80) REVERT: L 1096 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8285 (tt0) REVERT: L 1100 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8745 (tt) REVERT: L 1174 ASP cc_start: 0.8919 (t0) cc_final: 0.8690 (t70) REVERT: L 1181 THR cc_start: 0.9191 (m) cc_final: 0.8964 (p) outliers start: 507 outliers final: 378 residues processed: 3513 average time/residue: 0.9044 time to fit residues: 5601.5584 Evaluate side-chains 3578 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 3169 time to evaluate : 8.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 76 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 237 ASP Chi-restraints excluded: chain A residue 339 GLU Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 385 ARG Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 569 VAL Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 578 LEU Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1077 SER Chi-restraints excluded: chain A residue 1080 LEU Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1169 ILE Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1244 VAL Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 51 GLU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 211 VAL Chi-restraints excluded: chain B residue 218 SER Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain B residue 345 TRP Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 375 ARG Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 525 TYR Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 606 ARG Chi-restraints excluded: chain B residue 676 LEU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 514 ILE Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 593 LEU Chi-restraints excluded: chain C residue 597 GLU Chi-restraints excluded: chain C residue 632 ASN Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 716 ASN Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 895 SER Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 955 SER Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1032 ILE Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1077 GLU Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1153 SER Chi-restraints excluded: chain C residue 1183 ASP Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 119 CYS Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 313 LYS Chi-restraints excluded: chain D residue 418 GLN Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 486 LEU Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 504 THR Chi-restraints excluded: chain D residue 548 ASP Chi-restraints excluded: chain D residue 552 ASP Chi-restraints excluded: chain D residue 565 LYS Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 688 THR Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 824 CYS Chi-restraints excluded: chain D residue 920 LEU Chi-restraints excluded: chain D residue 945 VAL Chi-restraints excluded: chain D residue 946 VAL Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1044 ASP Chi-restraints excluded: chain D residue 1050 ASP Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1153 SER Chi-restraints excluded: chain D residue 1181 THR Chi-restraints excluded: chain D residue 1194 LEU Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 237 GLU Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 354 THR Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 371 LEU Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 412 ASP Chi-restraints excluded: chain E residue 416 ILE Chi-restraints excluded: chain E residue 466 THR Chi-restraints excluded: chain E residue 509 SER Chi-restraints excluded: chain E residue 513 GLU Chi-restraints excluded: chain E residue 541 VAL Chi-restraints excluded: chain E residue 545 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 668 LEU Chi-restraints excluded: chain E residue 698 SER Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 727 ARG Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 800 ILE Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 909 PHE Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 1011 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1020 ILE Chi-restraints excluded: chain E residue 1058 VAL Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1176 ASN Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 56 SER Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 243 ILE Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 418 GLN Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 562 SER Chi-restraints excluded: chain F residue 565 LYS Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 607 HIS Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 644 GLU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 869 SER Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 972 MET Chi-restraints excluded: chain F residue 1020 ILE Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1040 ASP Chi-restraints excluded: chain F residue 1050 ASP Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1167 LEU Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain F residue 1194 LEU Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 282 TYR Chi-restraints excluded: chain G residue 306 LEU Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 403 ILE Chi-restraints excluded: chain G residue 414 THR Chi-restraints excluded: chain G residue 417 VAL Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 613 SER Chi-restraints excluded: chain G residue 711 VAL Chi-restraints excluded: chain G residue 869 SER Chi-restraints excluded: chain G residue 875 GLN Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1040 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain G residue 1183 ASP Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 207 LEU Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 231 MET Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 272 HIS Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 381 VAL Chi-restraints excluded: chain H residue 439 THR Chi-restraints excluded: chain H residue 487 VAL Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 521 MET Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 599 ILE Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 668 LEU Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 750 MET Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 920 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 1020 ILE Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1063 VAL Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1153 SER Chi-restraints excluded: chain H residue 1195 TYR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 LEU Chi-restraints excluded: chain I residue 220 ILE Chi-restraints excluded: chain I residue 231 MET Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 272 HIS Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 321 VAL Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 403 ILE Chi-restraints excluded: chain I residue 436 LEU Chi-restraints excluded: chain I residue 518 LEU Chi-restraints excluded: chain I residue 547 GLU Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 709 ILE Chi-restraints excluded: chain I residue 734 THR Chi-restraints excluded: chain I residue 784 LEU Chi-restraints excluded: chain I residue 847 SER Chi-restraints excluded: chain I residue 945 VAL Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1047 TYR Chi-restraints excluded: chain I residue 1050 ASP Chi-restraints excluded: chain I residue 1140 GLU Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 212 SER Chi-restraints excluded: chain J residue 220 ILE Chi-restraints excluded: chain J residue 251 SER Chi-restraints excluded: chain J residue 283 ILE Chi-restraints excluded: chain J residue 297 VAL Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 470 LEU Chi-restraints excluded: chain J residue 472 LEU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 493 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 644 GLU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 798 VAL Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 916 ASP Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1021 VAL Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1138 THR Chi-restraints excluded: chain J residue 1153 SER Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 179 LEU Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 321 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 361 SER Chi-restraints excluded: chain K residue 376 LEU Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 439 THR Chi-restraints excluded: chain K residue 460 VAL Chi-restraints excluded: chain K residue 502 GLU Chi-restraints excluded: chain K residue 514 ILE Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 542 THR Chi-restraints excluded: chain K residue 560 LEU Chi-restraints excluded: chain K residue 581 SER Chi-restraints excluded: chain K residue 583 VAL Chi-restraints excluded: chain K residue 593 LEU Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 750 MET Chi-restraints excluded: chain K residue 813 VAL Chi-restraints excluded: chain K residue 945 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1037 VAL Chi-restraints excluded: chain K residue 1040 ASP Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1094 LEU Chi-restraints excluded: chain K residue 1167 LEU Chi-restraints excluded: chain K residue 1204 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain K residue 1210 VAL Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 161 LEU Chi-restraints excluded: chain L residue 185 SER Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 444 TRP Chi-restraints excluded: chain L residue 472 LEU Chi-restraints excluded: chain L residue 473 VAL Chi-restraints excluded: chain L residue 486 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 548 ASP Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 709 ILE Chi-restraints excluded: chain L residue 738 GLN Chi-restraints excluded: chain L residue 742 MET Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 996 MET Chi-restraints excluded: chain L residue 1005 VAL Chi-restraints excluded: chain L residue 1020 ILE Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1037 VAL Chi-restraints excluded: chain L residue 1044 ASP Chi-restraints excluded: chain L residue 1049 SER Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1063 VAL Chi-restraints excluded: chain L residue 1078 LEU Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1140 GLU Chi-restraints excluded: chain L residue 1148 SER Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 426 optimal weight: 20.0000 chunk 1140 optimal weight: 0.9990 chunk 250 optimal weight: 1.9990 chunk 743 optimal weight: 0.0270 chunk 312 optimal weight: 0.1980 chunk 1267 optimal weight: 5.9990 chunk 1052 optimal weight: 9.9990 chunk 586 optimal weight: 9.9990 chunk 105 optimal weight: 9.9990 chunk 419 optimal weight: 4.9990 chunk 665 optimal weight: 10.0000 overall best weight: 1.6444 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 51 HIS ** A 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 585 ASN A 677 ASN B 21 ASN C 418 GLN ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 227 GLN ** D 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 GLN ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1176 ASN ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 461 ASN ** E 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 873 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 962 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 140 HIS F 652 GLN G 738 GLN ** G 875 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN G1091 GLN H 958 HIS H 962 GLN H1198 ASN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 418 GLN I 454 GLN I 635 GLN I 663 GLN ** I 958 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 495 ASN J 738 GLN ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 241 ASN ** K 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 519 GLN ** K 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.3616 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 103989 Z= 0.166 Angle : 0.610 14.390 142484 Z= 0.291 Chirality : 0.044 0.342 16582 Planarity : 0.004 0.072 18533 Dihedral : 4.654 87.063 14247 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 12.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 4.36 % Allowed : 18.17 % Favored : 77.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.87 (0.07), residues: 13114 helix: 0.49 (0.08), residues: 4776 sheet: -1.49 (0.15), residues: 1193 loop : -1.15 (0.07), residues: 7145 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP F 444 HIS 0.009 0.001 HIS I 804 PHE 0.025 0.001 PHE C1004 TYR 0.022 0.001 TYR H 938 ARG 0.012 0.000 ARG C 947 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3855 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 489 poor density : 3366 time to evaluate : 8.554 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 40 GLN cc_start: 0.8534 (tt0) cc_final: 0.8328 (tt0) REVERT: A 50 ASP cc_start: 0.8327 (t0) cc_final: 0.7927 (t0) REVERT: A 70 TRP cc_start: 0.8869 (p-90) cc_final: 0.7773 (p-90) REVERT: A 136 SER cc_start: 0.9338 (t) cc_final: 0.8988 (p) REVERT: A 237 ASP cc_start: 0.8488 (OUTLIER) cc_final: 0.8277 (t70) REVERT: A 290 MET cc_start: 0.8692 (mmm) cc_final: 0.8348 (mmm) REVERT: A 369 ARG cc_start: 0.8577 (mtp85) cc_final: 0.8222 (ttt90) REVERT: A 381 MET cc_start: 0.7657 (tpt) cc_final: 0.7441 (tpt) REVERT: A 429 ARG cc_start: 0.8915 (tpt170) cc_final: 0.8685 (tpp-160) REVERT: A 453 ASN cc_start: 0.8663 (m-40) cc_final: 0.8423 (m-40) REVERT: A 454 GLN cc_start: 0.8411 (mt0) cc_final: 0.8136 (mm-40) REVERT: A 553 ASN cc_start: 0.8764 (m110) cc_final: 0.8301 (m-40) REVERT: A 589 ASN cc_start: 0.8766 (OUTLIER) cc_final: 0.8221 (p0) REVERT: A 612 MET cc_start: 0.8996 (mtp) cc_final: 0.8649 (mtp) REVERT: A 622 ASP cc_start: 0.7186 (t0) cc_final: 0.6922 (t0) REVERT: A 710 ASN cc_start: 0.8896 (m110) cc_final: 0.8263 (m110) REVERT: A 764 THR cc_start: 0.9224 (m) cc_final: 0.8955 (p) REVERT: A 776 ASN cc_start: 0.7962 (t0) cc_final: 0.7564 (t0) REVERT: A 789 LYS cc_start: 0.9254 (mttt) cc_final: 0.8915 (mmmm) REVERT: A 840 ASN cc_start: 0.8943 (t0) cc_final: 0.8688 (t0) REVERT: A 937 LEU cc_start: 0.8819 (mt) cc_final: 0.8553 (mm) REVERT: A 959 TYR cc_start: 0.8498 (p90) cc_final: 0.8010 (p90) REVERT: A 961 ARG cc_start: 0.7336 (ttt90) cc_final: 0.7008 (tpt-90) REVERT: A 1000 TYR cc_start: 0.8614 (t80) cc_final: 0.8338 (t80) REVERT: A 1003 GLU cc_start: 0.8161 (mm-30) cc_final: 0.7617 (mm-30) REVERT: A 1047 THR cc_start: 0.9354 (m) cc_final: 0.9137 (p) REVERT: A 1138 THR cc_start: 0.9164 (m) cc_final: 0.8882 (p) REVERT: A 1141 ARG cc_start: 0.8565 (mtp-110) cc_final: 0.8364 (mtp-110) REVERT: A 1161 MET cc_start: 0.8888 (mmm) cc_final: 0.7987 (mmm) REVERT: A 1181 VAL cc_start: 0.9025 (p) cc_final: 0.8821 (m) REVERT: A 1182 GLN cc_start: 0.8410 (tt0) cc_final: 0.8155 (tt0) REVERT: A 1233 LEU cc_start: 0.9361 (mt) cc_final: 0.8916 (mm) REVERT: A 1257 ASP cc_start: 0.8010 (m-30) cc_final: 0.7755 (m-30) REVERT: A 1272 ARG cc_start: 0.8623 (mtm110) cc_final: 0.8023 (ttm-80) REVERT: B 21 ASN cc_start: 0.9177 (m-40) cc_final: 0.8975 (m110) REVERT: B 35 ASP cc_start: 0.7982 (m-30) cc_final: 0.7678 (m-30) REVERT: B 48 GLN cc_start: 0.8126 (tt0) cc_final: 0.7843 (tt0) REVERT: B 198 LEU cc_start: 0.9584 (pp) cc_final: 0.9364 (pp) REVERT: B 211 VAL cc_start: 0.8691 (OUTLIER) cc_final: 0.8486 (t) REVERT: B 253 LEU cc_start: 0.8903 (mp) cc_final: 0.8590 (mp) REVERT: B 299 GLU cc_start: 0.8177 (tp30) cc_final: 0.7777 (tp30) REVERT: B 348 LEU cc_start: 0.9281 (mm) cc_final: 0.9023 (mm) REVERT: B 410 LYS cc_start: 0.8889 (mtpt) cc_final: 0.8647 (mtpp) REVERT: B 424 MET cc_start: 0.8018 (mtt) cc_final: 0.7794 (mtt) REVERT: B 468 ARG cc_start: 0.8792 (ptm-80) cc_final: 0.8426 (ptp90) REVERT: B 504 GLN cc_start: 0.9223 (tp40) cc_final: 0.8937 (tp-100) REVERT: B 507 ARG cc_start: 0.8769 (mmm-85) cc_final: 0.8563 (mmm-85) REVERT: B 568 CYS cc_start: 0.9280 (m) cc_final: 0.8959 (m) REVERT: B 604 LYS cc_start: 0.8692 (tptt) cc_final: 0.8292 (tptp) REVERT: B 669 GLU cc_start: 0.7604 (tm-30) cc_final: 0.6615 (tm-30) REVERT: B 688 THR cc_start: 0.8473 (t) cc_final: 0.8147 (t) REVERT: B 707 SER cc_start: 0.9162 (p) cc_final: 0.8472 (m) REVERT: B 708 PHE cc_start: 0.8997 (p90) cc_final: 0.8252 (p90) REVERT: B 713 GLU cc_start: 0.7437 (tp30) cc_final: 0.7113 (tp30) REVERT: C 155 ASN cc_start: 0.8414 (m110) cc_final: 0.7868 (m110) REVERT: C 157 ILE cc_start: 0.9214 (OUTLIER) cc_final: 0.8916 (mp) REVERT: C 260 GLU cc_start: 0.7484 (mt-10) cc_final: 0.7211 (mt-10) REVERT: C 429 ASN cc_start: 0.7863 (m-40) cc_final: 0.7530 (m-40) REVERT: C 494 THR cc_start: 0.9317 (m) cc_final: 0.9011 (p) REVERT: C 516 ARG cc_start: 0.8014 (ttm-80) cc_final: 0.7786 (tpp-160) REVERT: C 593 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9150 (pp) REVERT: C 702 SER cc_start: 0.9262 (t) cc_final: 0.9014 (m) REVERT: C 727 ARG cc_start: 0.8787 (tpp80) cc_final: 0.8386 (ttm-80) REVERT: C 907 ASP cc_start: 0.8970 (m-30) cc_final: 0.8758 (m-30) REVERT: C 972 MET cc_start: 0.7174 (mtt) cc_final: 0.6653 (mtt) REVERT: C 1044 ASP cc_start: 0.8828 (m-30) cc_final: 0.8557 (m-30) REVERT: C 1077 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7899 (mt-10) REVERT: C 1096 GLU cc_start: 0.8290 (mt-10) cc_final: 0.7503 (mm-30) REVERT: C 1108 ASN cc_start: 0.8198 (m110) cc_final: 0.7671 (m110) REVERT: C 1140 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8391 (tt0) REVERT: C 1155 ASP cc_start: 0.8378 (t70) cc_final: 0.7888 (p0) REVERT: D 94 THR cc_start: 0.8874 (m) cc_final: 0.8274 (p) REVERT: D 121 VAL cc_start: 0.1852 (OUTLIER) cc_final: 0.1472 (t) REVERT: D 168 ARG cc_start: 0.8468 (mmt180) cc_final: 0.8106 (tpp80) REVERT: D 192 GLU cc_start: 0.7901 (tt0) cc_final: 0.7603 (tt0) REVERT: D 196 GLU cc_start: 0.8542 (pt0) cc_final: 0.8045 (pt0) REVERT: D 229 TYR cc_start: 0.8754 (m-80) cc_final: 0.8525 (m-80) REVERT: D 373 ARG cc_start: 0.7780 (ptp-170) cc_final: 0.6673 (ptt90) REVERT: D 418 GLN cc_start: 0.8766 (OUTLIER) cc_final: 0.8527 (tt0) REVERT: D 421 ASN cc_start: 0.8801 (t0) cc_final: 0.8289 (t0) REVERT: D 449 GLU cc_start: 0.6700 (tp30) cc_final: 0.6126 (tp30) REVERT: D 498 THR cc_start: 0.8958 (m) cc_final: 0.8594 (p) REVERT: D 609 THR cc_start: 0.8312 (p) cc_final: 0.8073 (p) REVERT: D 635 GLN cc_start: 0.8713 (tm-30) cc_final: 0.8265 (tm-30) REVERT: D 727 ARG cc_start: 0.8975 (mtt180) cc_final: 0.8626 (mtt180) REVERT: D 799 ASP cc_start: 0.8368 (t0) cc_final: 0.7066 (t0) REVERT: D 801 ARG cc_start: 0.8575 (mtm-85) cc_final: 0.7388 (mtm-85) REVERT: D 837 TYR cc_start: 0.8825 (m-10) cc_final: 0.8582 (m-10) REVERT: D 850 MET cc_start: 0.8528 (ttm) cc_final: 0.8304 (ttt) REVERT: D 862 GLU cc_start: 0.8326 (mm-30) cc_final: 0.7926 (mm-30) REVERT: D 900 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7932 (mm-30) REVERT: D 920 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8737 (mp) REVERT: D 930 ARG cc_start: 0.8657 (mtm-85) cc_final: 0.8386 (mtm180) REVERT: D 974 LEU cc_start: 0.9633 (mp) cc_final: 0.9321 (mp) REVERT: D 1060 ARG cc_start: 0.8441 (ttm-80) cc_final: 0.7810 (ttm170) REVERT: D 1077 GLU cc_start: 0.8455 (mt-10) cc_final: 0.8158 (mt-10) REVERT: D 1160 GLU cc_start: 0.7314 (pt0) cc_final: 0.6973 (pt0) REVERT: D 1209 TYR cc_start: 0.8820 (m-80) cc_final: 0.8610 (m-80) REVERT: E 158 ARG cc_start: 0.8147 (ttm-80) cc_final: 0.7901 (ttm-80) REVERT: E 166 ASP cc_start: 0.8568 (t0) cc_final: 0.8058 (t0) REVERT: E 196 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7128 (mt-10) REVERT: E 205 MET cc_start: 0.8798 (ptm) cc_final: 0.8292 (ptp) REVERT: E 224 TRP cc_start: 0.9224 (m100) cc_final: 0.8949 (m100) REVERT: E 329 MET cc_start: 0.8225 (mmm) cc_final: 0.7504 (mmm) REVERT: E 386 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7547 (tm-30) REVERT: E 489 ASP cc_start: 0.8019 (t0) cc_final: 0.7459 (t0) REVERT: E 530 LYS cc_start: 0.9051 (mtmm) cc_final: 0.8436 (mmtp) REVERT: E 632 ASN cc_start: 0.8356 (t0) cc_final: 0.8054 (m-40) REVERT: E 647 ARG cc_start: 0.8897 (mtp85) cc_final: 0.8595 (mtt-85) REVERT: E 652 GLN cc_start: 0.8148 (mm110) cc_final: 0.7880 (mm110) REVERT: E 795 ASP cc_start: 0.7095 (OUTLIER) cc_final: 0.6284 (t70) REVERT: E 824 CYS cc_start: 0.8627 (OUTLIER) cc_final: 0.8190 (t) REVERT: E 839 LYS cc_start: 0.8720 (ttpt) cc_final: 0.8340 (ttpp) REVERT: E 907 ASP cc_start: 0.7870 (m-30) cc_final: 0.7642 (m-30) REVERT: E 939 LEU cc_start: 0.9434 (tp) cc_final: 0.9219 (tt) REVERT: E 1019 THR cc_start: 0.9550 (OUTLIER) cc_final: 0.9311 (t) REVERT: E 1096 GLU cc_start: 0.7518 (tt0) cc_final: 0.5746 (tt0) REVERT: E 1108 ASN cc_start: 0.8615 (m-40) cc_final: 0.8289 (m-40) REVERT: E 1129 THR cc_start: 0.9304 (m) cc_final: 0.8989 (p) REVERT: E 1160 GLU cc_start: 0.8038 (pm20) cc_final: 0.7695 (pm20) REVERT: F 58 SER cc_start: 0.9253 (t) cc_final: 0.8966 (p) REVERT: F 75 ASP cc_start: 0.8373 (m-30) cc_final: 0.7427 (t0) REVERT: F 77 ASP cc_start: 0.8366 (m-30) cc_final: 0.8139 (m-30) REVERT: F 81 ARG cc_start: 0.8957 (ptp-110) cc_final: 0.8113 (ptt180) REVERT: F 183 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8763 (tt) REVERT: F 315 SER cc_start: 0.9045 (t) cc_final: 0.8831 (p) REVERT: F 404 MET cc_start: 0.8903 (ttm) cc_final: 0.8523 (ttm) REVERT: F 500 ILE cc_start: 0.8670 (OUTLIER) cc_final: 0.8404 (pp) REVERT: F 565 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8589 (ttpp) REVERT: F 639 LEU cc_start: 0.9713 (OUTLIER) cc_final: 0.9471 (mp) REVERT: F 742 MET cc_start: 0.8837 (tpp) cc_final: 0.8148 (mpp) REVERT: F 780 ILE cc_start: 0.9617 (mp) cc_final: 0.9360 (mm) REVERT: F 782 ASN cc_start: 0.8776 (m110) cc_final: 0.8524 (m-40) REVERT: F 916 ASP cc_start: 0.7560 (m-30) cc_final: 0.7284 (m-30) REVERT: F 963 GLN cc_start: 0.8812 (tp-100) cc_final: 0.8252 (tp-100) REVERT: F 1028 GLU cc_start: 0.4936 (mm-30) cc_final: 0.4587 (mm-30) REVERT: F 1144 ASP cc_start: 0.7090 (t70) cc_final: 0.6716 (t70) REVERT: F 1154 ILE cc_start: 0.9408 (tp) cc_final: 0.9066 (mt) REVERT: F 1167 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9170 (mp) REVERT: F 1186 ASN cc_start: 0.8201 (OUTLIER) cc_final: 0.7909 (p0) REVERT: F 1198 ASN cc_start: 0.8662 (m-40) cc_final: 0.8126 (m-40) REVERT: G 205 MET cc_start: 0.9109 (ptm) cc_final: 0.8710 (ptm) REVERT: G 322 THR cc_start: 0.8958 (t) cc_final: 0.8740 (p) REVERT: G 386 GLU cc_start: 0.8183 (tm-30) cc_final: 0.7391 (tm-30) REVERT: G 403 ILE cc_start: 0.9262 (OUTLIER) cc_final: 0.8854 (mp) REVERT: G 407 ARG cc_start: 0.8639 (mmt180) cc_final: 0.7551 (mtt180) REVERT: G 465 ASN cc_start: 0.7502 (p0) cc_final: 0.7267 (p0) REVERT: G 481 ARG cc_start: 0.8810 (mtm-85) cc_final: 0.8503 (mtm-85) REVERT: G 521 MET cc_start: 0.5445 (mpp) cc_final: 0.5160 (mpp) REVERT: G 597 GLU cc_start: 0.8488 (mm-30) cc_final: 0.8113 (mm-30) REVERT: G 629 GLN cc_start: 0.8063 (tp40) cc_final: 0.7347 (tp40) REVERT: G 675 MET cc_start: 0.8874 (mtp) cc_final: 0.8558 (mtm) REVERT: G 697 MET cc_start: 0.9171 (tpp) cc_final: 0.8744 (tpp) REVERT: G 699 ASN cc_start: 0.9145 (t0) cc_final: 0.8873 (t0) REVERT: G 713 ASN cc_start: 0.8921 (m-40) cc_final: 0.8533 (m110) REVERT: G 727 ARG cc_start: 0.8819 (ttm110) cc_final: 0.8592 (tpp80) REVERT: G 776 GLN cc_start: 0.8800 (tp40) cc_final: 0.8201 (tp40) REVERT: G 792 GLN cc_start: 0.8478 (mm-40) cc_final: 0.8097 (mm-40) REVERT: G 795 ASP cc_start: 0.7384 (m-30) cc_final: 0.7104 (m-30) REVERT: G 959 ARG cc_start: 0.8409 (mmt-90) cc_final: 0.7584 (mtm180) REVERT: G 1037 VAL cc_start: 0.8974 (t) cc_final: 0.8686 (m) REVERT: G 1192 ASN cc_start: 0.8045 (m110) cc_final: 0.7540 (m110) REVERT: H 107 LYS cc_start: 0.8153 (tttt) cc_final: 0.7813 (tppt) REVERT: H 121 VAL cc_start: 0.1907 (OUTLIER) cc_final: 0.1435 (t) REVERT: H 165 ASP cc_start: 0.7805 (t70) cc_final: 0.7136 (t70) REVERT: H 220 ILE cc_start: 0.9136 (OUTLIER) cc_final: 0.8930 (mt) REVERT: H 252 LEU cc_start: 0.9130 (tp) cc_final: 0.8835 (tp) REVERT: H 262 ARG cc_start: 0.8567 (mpt-90) cc_final: 0.8314 (mmt-90) REVERT: H 404 MET cc_start: 0.8539 (ttm) cc_final: 0.8213 (ttt) REVERT: H 578 ASP cc_start: 0.8917 (t70) cc_final: 0.8703 (t0) REVERT: H 782 ASN cc_start: 0.8708 (m110) cc_final: 0.8402 (m110) REVERT: H 886 ASP cc_start: 0.7705 (t70) cc_final: 0.7414 (t70) REVERT: H 906 ASN cc_start: 0.8465 (OUTLIER) cc_final: 0.8171 (m-40) REVERT: H 930 ARG cc_start: 0.9001 (mtm110) cc_final: 0.7892 (mtm-85) REVERT: H 1006 ARG cc_start: 0.8459 (ttt90) cc_final: 0.8029 (ttm-80) REVERT: H 1040 ASP cc_start: 0.8252 (p0) cc_final: 0.8031 (p0) REVERT: H 1077 GLU cc_start: 0.7923 (mt-10) cc_final: 0.7608 (mt-10) REVERT: H 1095 ASP cc_start: 0.8006 (t0) cc_final: 0.7550 (t0) REVERT: H 1195 TYR cc_start: 0.8966 (OUTLIER) cc_final: 0.8348 (t80) REVERT: I 152 MET cc_start: 0.8122 (tmm) cc_final: 0.7880 (tmm) REVERT: I 165 ASP cc_start: 0.6593 (t0) cc_final: 0.5891 (t0) REVERT: I 203 SER cc_start: 0.9119 (m) cc_final: 0.8746 (t) REVERT: I 260 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7392 (mt-10) REVERT: I 295 SER cc_start: 0.9474 (t) cc_final: 0.9016 (m) REVERT: I 373 ARG cc_start: 0.7988 (ttm-80) cc_final: 0.6887 (ttt-90) REVERT: I 407 ARG cc_start: 0.8728 (mmt180) cc_final: 0.7643 (mtm180) REVERT: I 478 THR cc_start: 0.9076 (m) cc_final: 0.8851 (p) REVERT: I 512 SER cc_start: 0.9511 (t) cc_final: 0.9202 (m) REVERT: I 595 GLN cc_start: 0.8954 (tm-30) cc_final: 0.8556 (tm-30) REVERT: I 597 GLU cc_start: 0.8822 (OUTLIER) cc_final: 0.7492 (mp0) REVERT: I 661 THR cc_start: 0.9590 (m) cc_final: 0.9357 (p) REVERT: I 750 MET cc_start: 0.9008 (mtm) cc_final: 0.8754 (mtp) REVERT: I 795 ASP cc_start: 0.8010 (m-30) cc_final: 0.7509 (m-30) REVERT: I 902 MET cc_start: 0.8852 (ttm) cc_final: 0.8592 (ttm) REVERT: I 959 ARG cc_start: 0.8851 (mmt-90) cc_final: 0.8007 (mtt180) REVERT: I 969 MET cc_start: 0.8298 (mmm) cc_final: 0.7890 (mmm) REVERT: I 1047 TYR cc_start: 0.9170 (OUTLIER) cc_final: 0.7831 (t80) REVERT: I 1100 LEU cc_start: 0.9542 (OUTLIER) cc_final: 0.9332 (mp) REVERT: I 1174 ASP cc_start: 0.8969 (t0) cc_final: 0.8345 (t0) REVERT: I 1186 ASN cc_start: 0.8696 (m-40) cc_final: 0.8362 (m-40) REVERT: I 1189 THR cc_start: 0.8776 (m) cc_final: 0.8504 (p) REVERT: J 58 SER cc_start: 0.8453 (t) cc_final: 0.8086 (p) REVERT: J 106 MET cc_start: 0.5983 (ttp) cc_final: 0.5679 (ttm) REVERT: J 228 MET cc_start: 0.8603 (ttp) cc_final: 0.8301 (ttp) REVERT: J 230 GLN cc_start: 0.8476 (mt0) cc_final: 0.8230 (mt0) REVERT: J 252 LEU cc_start: 0.8847 (tp) cc_final: 0.8443 (tp) REVERT: J 283 ILE cc_start: 0.8763 (OUTLIER) cc_final: 0.8512 (tt) REVERT: J 300 MET cc_start: 0.9149 (tmm) cc_final: 0.8857 (ttp) REVERT: J 404 MET cc_start: 0.8060 (ttt) cc_final: 0.7763 (ttp) REVERT: J 422 GLU cc_start: 0.8127 (mt-10) cc_final: 0.7704 (mt-10) REVERT: J 449 GLU cc_start: 0.5854 (tp30) cc_final: 0.5574 (tp30) REVERT: J 459 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.8984 (mp) REVERT: J 489 ASP cc_start: 0.7894 (t0) cc_final: 0.7619 (t0) REVERT: J 521 MET cc_start: -0.3683 (mmm) cc_final: -0.3888 (mmm) REVERT: J 530 LYS cc_start: 0.8816 (ttmt) cc_final: 0.8574 (mtmt) REVERT: J 563 MET cc_start: 0.9228 (ttp) cc_final: 0.8990 (tmm) REVERT: J 814 ASP cc_start: 0.8565 (t0) cc_final: 0.8293 (t0) REVERT: J 831 LEU cc_start: 0.9167 (tp) cc_final: 0.8879 (tp) REVERT: J 862 GLU cc_start: 0.8529 (mm-30) cc_final: 0.7171 (mm-30) REVERT: J 957 ILE cc_start: 0.9371 (mt) cc_final: 0.8795 (mt) REVERT: J 1019 THR cc_start: 0.9195 (m) cc_final: 0.8320 (p) REVERT: J 1102 GLU cc_start: 0.8315 (tp30) cc_final: 0.7883 (tp30) REVERT: J 1106 LYS cc_start: 0.9091 (mtmt) cc_final: 0.8237 (mtmt) REVERT: J 1140 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7698 (mm-30) REVERT: J 1195 TYR cc_start: 0.8668 (OUTLIER) cc_final: 0.7270 (t80) REVERT: J 1205 ASP cc_start: 0.7318 (p0) cc_final: 0.7054 (p0) REVERT: K 366 ASP cc_start: 0.8501 (p0) cc_final: 0.8204 (p0) REVERT: K 384 MET cc_start: 0.8442 (OUTLIER) cc_final: 0.8119 (ttp) REVERT: K 386 GLU cc_start: 0.7959 (tm-30) cc_final: 0.7642 (tm-30) REVERT: K 403 ILE cc_start: 0.9407 (OUTLIER) cc_final: 0.9179 (mp) REVERT: K 457 MET cc_start: 0.8680 (mmm) cc_final: 0.8369 (mmm) REVERT: K 494 THR cc_start: 0.9318 (m) cc_final: 0.8886 (p) REVERT: K 513 GLU cc_start: 0.8355 (mm-30) cc_final: 0.7945 (mm-30) REVERT: K 544 VAL cc_start: 0.8968 (t) cc_final: 0.8550 (m) REVERT: K 566 CYS cc_start: 0.8700 (t) cc_final: 0.8481 (t) REVERT: K 632 ASN cc_start: 0.8905 (t0) cc_final: 0.8278 (m-40) REVERT: K 839 LYS cc_start: 0.8915 (ttpp) cc_final: 0.8600 (ttpt) REVERT: K 861 ARG cc_start: 0.8836 (ttp80) cc_final: 0.8373 (ttp80) REVERT: K 1078 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8445 (pp) REVERT: K 1176 ASN cc_start: 0.8879 (m-40) cc_final: 0.8620 (m110) REVERT: K 1189 THR cc_start: 0.8945 (m) cc_final: 0.8485 (p) REVERT: L 18 ASP cc_start: 0.8618 (t0) cc_final: 0.8278 (m-30) REVERT: L 94 THR cc_start: 0.8654 (m) cc_final: 0.8167 (p) REVERT: L 109 THR cc_start: 0.8442 (m) cc_final: 0.7955 (p) REVERT: L 129 MET cc_start: -0.3740 (OUTLIER) cc_final: -0.3957 (mtt) REVERT: L 168 ARG cc_start: 0.8137 (ttm170) cc_final: 0.7875 (ttm170) REVERT: L 185 SER cc_start: 0.9208 (OUTLIER) cc_final: 0.8754 (m) REVERT: L 192 GLU cc_start: 0.8411 (tt0) cc_final: 0.7862 (tt0) REVERT: L 195 ILE cc_start: 0.9541 (mt) cc_final: 0.9225 (mt) REVERT: L 260 GLU cc_start: 0.6950 (mm-30) cc_final: 0.6521 (mm-30) REVERT: L 392 ASP cc_start: 0.8723 (p0) cc_final: 0.8388 (p0) REVERT: L 422 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7640 (mt-10) REVERT: L 439 THR cc_start: 0.8443 (p) cc_final: 0.8226 (p) REVERT: L 481 ARG cc_start: 0.8427 (mtp85) cc_final: 0.8192 (ttm-80) REVERT: L 635 GLN cc_start: 0.8273 (tm-30) cc_final: 0.7828 (tm-30) REVERT: L 697 MET cc_start: 0.8597 (ttp) cc_final: 0.8363 (ttp) REVERT: L 715 VAL cc_start: 0.9551 (t) cc_final: 0.9240 (p) REVERT: L 784 LEU cc_start: 0.8790 (mp) cc_final: 0.8579 (mp) REVERT: L 814 ASP cc_start: 0.8324 (t0) cc_final: 0.7942 (t0) REVERT: L 862 GLU cc_start: 0.9217 (mm-30) cc_final: 0.8995 (mm-30) REVERT: L 930 ARG cc_start: 0.8961 (mtm180) cc_final: 0.8600 (mtm-85) REVERT: L 1047 TYR cc_start: 0.9117 (m-10) cc_final: 0.8122 (m-80) REVERT: L 1100 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8699 (tt) REVERT: L 1174 ASP cc_start: 0.8945 (t0) cc_final: 0.8716 (t70) REVERT: L 1181 THR cc_start: 0.9169 (m) cc_final: 0.8932 (p) outliers start: 489 outliers final: 363 residues processed: 3554 average time/residue: 0.8880 time to fit residues: 5544.1424 Evaluate side-chains 3626 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 3228 time to evaluate : 8.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 76 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 237 ASP Chi-restraints excluded: chain A residue 321 GLN Chi-restraints excluded: chain A residue 339 GLU Chi-restraints excluded: chain A residue 385 ARG Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 569 VAL Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 578 LEU Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 596 ASP Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 757 ASP Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1169 ILE Chi-restraints excluded: chain A residue 1173 ILE Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1244 VAL Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 211 VAL Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 345 TRP Chi-restraints excluded: chain B residue 375 ARG Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 430 ILE Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 ILE Chi-restraints excluded: chain B residue 606 ARG Chi-restraints excluded: chain B residue 676 LEU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 237 GLU Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 316 THR Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 593 LEU Chi-restraints excluded: chain C residue 668 LEU Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 711 VAL Chi-restraints excluded: chain C residue 716 ASN Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1032 ILE Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1077 GLU Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1153 SER Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1194 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 119 CYS Chi-restraints excluded: chain D residue 121 VAL Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 313 LYS Chi-restraints excluded: chain D residue 418 GLN Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 504 THR Chi-restraints excluded: chain D residue 514 ILE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 634 GLN Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 688 THR Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 920 LEU Chi-restraints excluded: chain D residue 946 VAL Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1037 VAL Chi-restraints excluded: chain D residue 1044 ASP Chi-restraints excluded: chain D residue 1050 ASP Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1119 ILE Chi-restraints excluded: chain D residue 1194 LEU Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain E residue 161 LEU Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 412 ASP Chi-restraints excluded: chain E residue 416 ILE Chi-restraints excluded: chain E residue 477 SER Chi-restraints excluded: chain E residue 513 GLU Chi-restraints excluded: chain E residue 541 VAL Chi-restraints excluded: chain E residue 542 THR Chi-restraints excluded: chain E residue 545 LEU Chi-restraints excluded: chain E residue 558 THR Chi-restraints excluded: chain E residue 668 LEU Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 760 SER Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 795 ASP Chi-restraints excluded: chain E residue 800 ILE Chi-restraints excluded: chain E residue 813 VAL Chi-restraints excluded: chain E residue 824 CYS Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 909 PHE Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 1011 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1058 VAL Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1176 ASN Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 56 SER Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 243 ILE Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 418 GLN Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 562 SER Chi-restraints excluded: chain F residue 565 LYS Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 606 MET Chi-restraints excluded: chain F residue 607 HIS Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 869 SER Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 972 MET Chi-restraints excluded: chain F residue 1020 ILE Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1040 ASP Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1167 LEU Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain F residue 1194 LEU Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 285 ASN Chi-restraints excluded: chain G residue 306 LEU Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 403 ILE Chi-restraints excluded: chain G residue 417 VAL Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 638 LEU Chi-restraints excluded: chain G residue 660 SER Chi-restraints excluded: chain G residue 711 VAL Chi-restraints excluded: chain G residue 741 THR Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 869 SER Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1040 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain G residue 1138 THR Chi-restraints excluded: chain H residue 30 THR Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 207 LEU Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 216 THR Chi-restraints excluded: chain H residue 220 ILE Chi-restraints excluded: chain H residue 231 MET Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 295 SER Chi-restraints excluded: chain H residue 384 MET Chi-restraints excluded: chain H residue 439 THR Chi-restraints excluded: chain H residue 462 ILE Chi-restraints excluded: chain H residue 487 VAL Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 521 MET Chi-restraints excluded: chain H residue 548 ASP Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 634 GLN Chi-restraints excluded: chain H residue 668 LEU Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 906 ASN Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 1020 ILE Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1144 ASP Chi-restraints excluded: chain H residue 1195 TYR Chi-restraints excluded: chain H residue 1198 ASN Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 LEU Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 272 HIS Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 321 VAL Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 436 LEU Chi-restraints excluded: chain I residue 518 LEU Chi-restraints excluded: chain I residue 543 THR Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 709 ILE Chi-restraints excluded: chain I residue 741 THR Chi-restraints excluded: chain I residue 784 LEU Chi-restraints excluded: chain I residue 858 VAL Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1047 TYR Chi-restraints excluded: chain I residue 1050 ASP Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1100 LEU Chi-restraints excluded: chain I residue 1140 GLU Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 220 ILE Chi-restraints excluded: chain J residue 283 ILE Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 470 LEU Chi-restraints excluded: chain J residue 472 LEU Chi-restraints excluded: chain J residue 474 GLU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 597 GLU Chi-restraints excluded: chain J residue 644 GLU Chi-restraints excluded: chain J residue 668 LEU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 689 VAL Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1124 VAL Chi-restraints excluded: chain J residue 1143 ASN Chi-restraints excluded: chain J residue 1195 TYR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 195 ILE Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 316 THR Chi-restraints excluded: chain K residue 321 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 376 LEU Chi-restraints excluded: chain K residue 384 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 439 THR Chi-restraints excluded: chain K residue 460 VAL Chi-restraints excluded: chain K residue 502 GLU Chi-restraints excluded: chain K residue 514 ILE Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 560 LEU Chi-restraints excluded: chain K residue 581 SER Chi-restraints excluded: chain K residue 583 VAL Chi-restraints excluded: chain K residue 593 LEU Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 681 ASN Chi-restraints excluded: chain K residue 697 MET Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 750 MET Chi-restraints excluded: chain K residue 761 VAL Chi-restraints excluded: chain K residue 783 VAL Chi-restraints excluded: chain K residue 813 VAL Chi-restraints excluded: chain K residue 945 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1094 LEU Chi-restraints excluded: chain K residue 1204 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 119 CYS Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 171 SER Chi-restraints excluded: chain L residue 185 SER Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 444 TRP Chi-restraints excluded: chain L residue 473 VAL Chi-restraints excluded: chain L residue 486 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 548 ASP Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 688 THR Chi-restraints excluded: chain L residue 709 ILE Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 893 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 996 MET Chi-restraints excluded: chain L residue 1005 VAL Chi-restraints excluded: chain L residue 1010 ASN Chi-restraints excluded: chain L residue 1020 ILE Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1037 VAL Chi-restraints excluded: chain L residue 1044 ASP Chi-restraints excluded: chain L residue 1049 SER Chi-restraints excluded: chain L residue 1050 ASP Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1078 LEU Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1140 GLU Chi-restraints excluded: chain L residue 1148 SER Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 1222 optimal weight: 7.9990 chunk 142 optimal weight: 30.0000 chunk 722 optimal weight: 0.0670 chunk 925 optimal weight: 0.4980 chunk 717 optimal weight: 9.9990 chunk 1066 optimal weight: 20.0000 chunk 707 optimal weight: 20.0000 chunk 1262 optimal weight: 20.0000 chunk 790 optimal weight: 7.9990 chunk 769 optimal weight: 8.9990 chunk 582 optimal weight: 8.9990 overall best weight: 5.1124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 553 ASN A 585 ASN A 677 ASN ** A 932 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1177 ASN A1179 GLN B 433 GLN C 155 ASN C 418 GLN C 580 HIS ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 738 GLN D1053 GLN ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 461 ASN ** E 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 667 ASN E 873 GLN E 875 GLN E 962 GLN ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1108 ASN F 830 ASN F 949 HIS ** G 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 663 GLN G 738 GLN ** G 875 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN G1091 GLN H 92 ASN H 135 HIS H 248 ASN I 227 GLN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 635 GLN I 663 GLN I 958 HIS J 495 ASN J 738 GLN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 241 ASN K 287 GLN K 519 GLN ** K 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1030 GLN K1053 GLN ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 776 GLN ** L 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 976 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8452 moved from start: 0.3747 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 103989 Z= 0.255 Angle : 0.639 13.372 142484 Z= 0.306 Chirality : 0.045 0.284 16582 Planarity : 0.005 0.081 18533 Dihedral : 4.683 86.660 14247 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 12.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.14 % Favored : 94.86 % Rotamer: Outliers : 4.98 % Allowed : 18.46 % Favored : 76.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.70 (0.07), residues: 13114 helix: 0.61 (0.08), residues: 4834 sheet: -1.51 (0.14), residues: 1230 loop : -1.01 (0.08), residues: 7050 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP D 444 HIS 0.009 0.001 HIS I 804 PHE 0.052 0.002 PHE K1004 TYR 0.023 0.001 TYR H 938 ARG 0.011 0.001 ARG D 947 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3782 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 559 poor density : 3223 time to evaluate : 8.670 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 17 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8815 (mm) REVERT: A 50 ASP cc_start: 0.8356 (t0) cc_final: 0.7979 (t0) REVERT: A 51 HIS cc_start: 0.7935 (m-70) cc_final: 0.7223 (m-70) REVERT: A 69 ASP cc_start: 0.8061 (t0) cc_final: 0.7831 (t0) REVERT: A 92 ASP cc_start: 0.8285 (t0) cc_final: 0.7864 (t0) REVERT: A 136 SER cc_start: 0.9367 (t) cc_final: 0.8997 (p) REVERT: A 175 THR cc_start: 0.9373 (m) cc_final: 0.9143 (p) REVERT: A 181 ARG cc_start: 0.8319 (mtp85) cc_final: 0.7960 (ttm-80) REVERT: A 237 ASP cc_start: 0.8449 (t0) cc_final: 0.8233 (t70) REVERT: A 290 MET cc_start: 0.8708 (mmm) cc_final: 0.8336 (mmm) REVERT: A 369 ARG cc_start: 0.8617 (mtp85) cc_final: 0.8157 (ttt90) REVERT: A 381 MET cc_start: 0.7693 (tpt) cc_final: 0.7485 (tpt) REVERT: A 432 TYR cc_start: 0.9012 (t80) cc_final: 0.8760 (t80) REVERT: A 450 ASP cc_start: 0.7190 (t0) cc_final: 0.6936 (t70) REVERT: A 453 ASN cc_start: 0.8609 (m-40) cc_final: 0.8359 (m-40) REVERT: A 454 GLN cc_start: 0.8446 (mt0) cc_final: 0.8112 (mm-40) REVERT: A 509 MET cc_start: 0.6982 (tpt) cc_final: 0.6407 (tpt) REVERT: A 521 MET cc_start: 0.4583 (ptt) cc_final: 0.3816 (ppp) REVERT: A 553 ASN cc_start: 0.8787 (m-40) cc_final: 0.8348 (m-40) REVERT: A 589 ASN cc_start: 0.8757 (OUTLIER) cc_final: 0.8208 (p0) REVERT: A 612 MET cc_start: 0.8988 (mtp) cc_final: 0.8628 (mtp) REVERT: A 622 ASP cc_start: 0.7430 (t0) cc_final: 0.7207 (t0) REVERT: A 710 ASN cc_start: 0.8931 (m110) cc_final: 0.8286 (m110) REVERT: A 778 ASP cc_start: 0.8633 (t0) cc_final: 0.8319 (m-30) REVERT: A 840 ASN cc_start: 0.8987 (t0) cc_final: 0.8740 (t0) REVERT: A 937 LEU cc_start: 0.8844 (mt) cc_final: 0.8562 (mm) REVERT: A 959 TYR cc_start: 0.8533 (p90) cc_final: 0.8090 (p90) REVERT: A 961 ARG cc_start: 0.7276 (ttt90) cc_final: 0.6968 (tpt-90) REVERT: A 1000 TYR cc_start: 0.8628 (t80) cc_final: 0.8356 (t80) REVERT: A 1003 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7560 (mm-30) REVERT: A 1047 THR cc_start: 0.9432 (m) cc_final: 0.9200 (p) REVERT: A 1138 THR cc_start: 0.9179 (m) cc_final: 0.8943 (p) REVERT: A 1141 ARG cc_start: 0.8596 (mtp-110) cc_final: 0.8293 (mtp-110) REVERT: A 1161 MET cc_start: 0.8974 (mmm) cc_final: 0.8116 (mmm) REVERT: A 1210 ASP cc_start: 0.7801 (p0) cc_final: 0.7523 (p0) REVERT: A 1272 ARG cc_start: 0.8651 (mtm110) cc_final: 0.8022 (ttm-80) REVERT: B 48 GLN cc_start: 0.8142 (tt0) cc_final: 0.7886 (tt0) REVERT: B 198 LEU cc_start: 0.9576 (pp) cc_final: 0.9355 (pp) REVERT: B 253 LEU cc_start: 0.9075 (mp) cc_final: 0.8844 (mp) REVERT: B 299 GLU cc_start: 0.8158 (tp30) cc_final: 0.7751 (tp30) REVERT: B 348 LEU cc_start: 0.9322 (mm) cc_final: 0.9045 (mm) REVERT: B 424 MET cc_start: 0.8069 (mtt) cc_final: 0.7848 (mtt) REVERT: B 438 ASP cc_start: 0.8749 (t0) cc_final: 0.8525 (t70) REVERT: B 468 ARG cc_start: 0.8772 (ptm-80) cc_final: 0.8412 (ptp90) REVERT: B 507 ARG cc_start: 0.8808 (mmm-85) cc_final: 0.8590 (mmm-85) REVERT: B 564 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.8931 (tp) REVERT: B 568 CYS cc_start: 0.9287 (m) cc_final: 0.8961 (m) REVERT: B 604 LYS cc_start: 0.8628 (tptt) cc_final: 0.8421 (tptt) REVERT: B 669 GLU cc_start: 0.7630 (tm-30) cc_final: 0.6693 (tm-30) REVERT: B 688 THR cc_start: 0.8526 (t) cc_final: 0.8175 (t) REVERT: B 707 SER cc_start: 0.9232 (p) cc_final: 0.8582 (m) REVERT: B 708 PHE cc_start: 0.8943 (p90) cc_final: 0.8167 (p90) REVERT: B 713 GLU cc_start: 0.7436 (tp30) cc_final: 0.7115 (tp30) REVERT: C 155 ASN cc_start: 0.8501 (m-40) cc_final: 0.7969 (m-40) REVERT: C 157 ILE cc_start: 0.9226 (OUTLIER) cc_final: 0.8921 (mp) REVERT: C 196 GLU cc_start: 0.7427 (mt-10) cc_final: 0.7214 (mt-10) REVERT: C 260 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7297 (mt-10) REVERT: C 299 LEU cc_start: 0.9582 (mm) cc_final: 0.9311 (mm) REVERT: C 429 ASN cc_start: 0.7995 (m-40) cc_final: 0.7633 (m-40) REVERT: C 494 THR cc_start: 0.9376 (m) cc_final: 0.9145 (p) REVERT: C 516 ARG cc_start: 0.8064 (ttm-80) cc_final: 0.7737 (tpp-160) REVERT: C 593 LEU cc_start: 0.9555 (OUTLIER) cc_final: 0.9134 (pp) REVERT: C 597 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7655 (mt-10) REVERT: C 606 MET cc_start: 0.8432 (mmm) cc_final: 0.7797 (mmm) REVERT: C 702 SER cc_start: 0.9275 (t) cc_final: 0.9035 (m) REVERT: C 862 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8528 (mm-30) REVERT: C 907 ASP cc_start: 0.9146 (m-30) cc_final: 0.8906 (m-30) REVERT: C 955 SER cc_start: 0.8699 (OUTLIER) cc_final: 0.8326 (t) REVERT: C 972 MET cc_start: 0.7142 (mtt) cc_final: 0.6926 (mtt) REVERT: C 1096 GLU cc_start: 0.8452 (mt-10) cc_final: 0.7620 (mm-30) REVERT: C 1108 ASN cc_start: 0.8300 (m110) cc_final: 0.7815 (m110) REVERT: C 1155 ASP cc_start: 0.8349 (t70) cc_final: 0.7834 (p0) REVERT: D 168 ARG cc_start: 0.8453 (mmt180) cc_final: 0.8119 (tpp80) REVERT: D 196 GLU cc_start: 0.8544 (pt0) cc_final: 0.8046 (pt0) REVERT: D 373 ARG cc_start: 0.7973 (ptp-170) cc_final: 0.6188 (pmt-80) REVERT: D 418 GLN cc_start: 0.8796 (OUTLIER) cc_final: 0.8559 (tt0) REVERT: D 449 GLU cc_start: 0.6762 (tp30) cc_final: 0.6153 (tp30) REVERT: D 498 THR cc_start: 0.9005 (m) cc_final: 0.8617 (p) REVERT: D 511 ILE cc_start: 0.8913 (mm) cc_final: 0.8636 (tp) REVERT: D 516 ARG cc_start: 0.8420 (mtp-110) cc_final: 0.8172 (mtm-85) REVERT: D 592 LEU cc_start: 0.9183 (mt) cc_final: 0.8925 (mm) REVERT: D 609 THR cc_start: 0.8467 (p) cc_final: 0.8181 (p) REVERT: D 635 GLN cc_start: 0.8747 (tm-30) cc_final: 0.8276 (tm-30) REVERT: D 727 ARG cc_start: 0.8982 (mtt180) cc_final: 0.8633 (mtt180) REVERT: D 742 MET cc_start: 0.8853 (mmt) cc_final: 0.8583 (tpp) REVERT: D 799 ASP cc_start: 0.8386 (t0) cc_final: 0.8055 (t0) REVERT: D 837 TYR cc_start: 0.8804 (m-10) cc_final: 0.8562 (m-10) REVERT: D 862 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7946 (mm-30) REVERT: D 900 GLU cc_start: 0.8239 (mm-30) cc_final: 0.7980 (mm-30) REVERT: D 930 ARG cc_start: 0.8701 (mtm-85) cc_final: 0.8392 (mtm180) REVERT: D 974 LEU cc_start: 0.9634 (mp) cc_final: 0.9277 (mp) REVERT: D 1100 LEU cc_start: 0.9412 (OUTLIER) cc_final: 0.9010 (tt) REVERT: D 1160 GLU cc_start: 0.7421 (pt0) cc_final: 0.7094 (pt0) REVERT: D 1198 ASN cc_start: 0.8538 (t0) cc_final: 0.8256 (m-40) REVERT: E 158 ARG cc_start: 0.8297 (ttm-80) cc_final: 0.7871 (ttm-80) REVERT: E 166 ASP cc_start: 0.8608 (t0) cc_final: 0.8078 (t0) REVERT: E 196 GLU cc_start: 0.7608 (mt-10) cc_final: 0.7149 (mt-10) REVERT: E 205 MET cc_start: 0.8847 (ptm) cc_final: 0.8278 (ptp) REVERT: E 224 TRP cc_start: 0.9229 (m100) cc_final: 0.8970 (m100) REVERT: E 313 LYS cc_start: 0.9296 (mmmm) cc_final: 0.8766 (mtpp) REVERT: E 329 MET cc_start: 0.8314 (mmm) cc_final: 0.7541 (mmm) REVERT: E 386 GLU cc_start: 0.7878 (tm-30) cc_final: 0.7587 (tm-30) REVERT: E 400 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.6966 (mp0) REVERT: E 489 ASP cc_start: 0.7939 (t0) cc_final: 0.7393 (t0) REVERT: E 530 LYS cc_start: 0.9077 (mtmm) cc_final: 0.8444 (mmtp) REVERT: E 632 ASN cc_start: 0.8362 (t0) cc_final: 0.7992 (m-40) REVERT: E 647 ARG cc_start: 0.8945 (mtp85) cc_final: 0.8634 (mtt-85) REVERT: E 652 GLN cc_start: 0.8235 (mm110) cc_final: 0.7981 (mm110) REVERT: E 795 ASP cc_start: 0.7134 (OUTLIER) cc_final: 0.6283 (t70) REVERT: E 807 PHE cc_start: 0.9443 (m-80) cc_final: 0.9193 (m-80) REVERT: E 824 CYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8139 (t) REVERT: E 839 LYS cc_start: 0.8750 (ttpt) cc_final: 0.8331 (ttpp) REVERT: E 907 ASP cc_start: 0.8077 (m-30) cc_final: 0.7813 (m-30) REVERT: E 1019 THR cc_start: 0.9571 (OUTLIER) cc_final: 0.9333 (t) REVERT: E 1096 GLU cc_start: 0.7592 (tt0) cc_final: 0.5850 (tt0) REVERT: E 1108 ASN cc_start: 0.8699 (m110) cc_final: 0.8409 (m-40) REVERT: E 1129 THR cc_start: 0.9429 (m) cc_final: 0.9131 (p) REVERT: E 1160 GLU cc_start: 0.8134 (pm20) cc_final: 0.7808 (pm20) REVERT: F 58 SER cc_start: 0.9272 (t) cc_final: 0.8986 (p) REVERT: F 75 ASP cc_start: 0.8341 (m-30) cc_final: 0.7386 (t0) REVERT: F 77 ASP cc_start: 0.8432 (m-30) cc_final: 0.8136 (m-30) REVERT: F 81 ARG cc_start: 0.8972 (ptp-110) cc_final: 0.8075 (ptt180) REVERT: F 183 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8775 (tt) REVERT: F 228 MET cc_start: 0.8821 (ttp) cc_final: 0.8461 (tmm) REVERT: F 315 SER cc_start: 0.9020 (t) cc_final: 0.8762 (p) REVERT: F 404 MET cc_start: 0.8932 (ttm) cc_final: 0.8605 (ttm) REVERT: F 500 ILE cc_start: 0.8648 (OUTLIER) cc_final: 0.8384 (pp) REVERT: F 538 ASN cc_start: 0.8561 (t0) cc_final: 0.8067 (t0) REVERT: F 565 LYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8560 (ttpp) REVERT: F 639 LEU cc_start: 0.9707 (OUTLIER) cc_final: 0.9451 (mp) REVERT: F 723 ASP cc_start: 0.8666 (t0) cc_final: 0.8459 (t0) REVERT: F 916 ASP cc_start: 0.7683 (m-30) cc_final: 0.7342 (m-30) REVERT: F 963 GLN cc_start: 0.8894 (tp-100) cc_final: 0.8318 (tp-100) REVERT: F 1028 GLU cc_start: 0.4664 (mm-30) cc_final: 0.4338 (mm-30) REVERT: F 1144 ASP cc_start: 0.7091 (t70) cc_final: 0.6766 (t70) REVERT: F 1154 ILE cc_start: 0.9452 (tp) cc_final: 0.9097 (mt) REVERT: F 1167 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9194 (mp) REVERT: F 1186 ASN cc_start: 0.8434 (OUTLIER) cc_final: 0.8121 (p0) REVERT: G 205 MET cc_start: 0.9103 (ptm) cc_final: 0.8703 (ptm) REVERT: G 322 THR cc_start: 0.8976 (t) cc_final: 0.8768 (p) REVERT: G 386 GLU cc_start: 0.8180 (tm-30) cc_final: 0.6984 (tm-30) REVERT: G 403 ILE cc_start: 0.9326 (OUTLIER) cc_final: 0.8917 (mp) REVERT: G 407 ARG cc_start: 0.8765 (mmt180) cc_final: 0.7638 (mtt180) REVERT: G 465 ASN cc_start: 0.7499 (p0) cc_final: 0.7243 (p0) REVERT: G 597 GLU cc_start: 0.8576 (mm-30) cc_final: 0.8294 (mm-30) REVERT: G 629 GLN cc_start: 0.8231 (tp40) cc_final: 0.7509 (tp40) REVERT: G 675 MET cc_start: 0.8912 (mtp) cc_final: 0.8584 (mtm) REVERT: G 697 MET cc_start: 0.9172 (tpp) cc_final: 0.8655 (tpp) REVERT: G 713 ASN cc_start: 0.9014 (m-40) cc_final: 0.8654 (m110) REVERT: G 727 ARG cc_start: 0.8850 (ttm110) cc_final: 0.8629 (tpp80) REVERT: G 737 ARG cc_start: 0.8915 (OUTLIER) cc_final: 0.8436 (ttt-90) REVERT: G 776 GLN cc_start: 0.8880 (tp40) cc_final: 0.8243 (tp40) REVERT: G 792 GLN cc_start: 0.8476 (mm-40) cc_final: 0.8117 (mm-40) REVERT: G 795 ASP cc_start: 0.7478 (m-30) cc_final: 0.7202 (m-30) REVERT: G 852 THR cc_start: 0.9038 (m) cc_final: 0.8731 (p) REVERT: G 862 GLU cc_start: 0.8678 (mm-30) cc_final: 0.8372 (mm-30) REVERT: G 959 ARG cc_start: 0.8446 (mmt-90) cc_final: 0.7578 (mtm180) REVERT: G 1037 VAL cc_start: 0.9052 (t) cc_final: 0.8777 (m) REVERT: G 1192 ASN cc_start: 0.8151 (m110) cc_final: 0.7888 (m110) REVERT: H 107 LYS cc_start: 0.8172 (tttt) cc_final: 0.7820 (tppt) REVERT: H 165 ASP cc_start: 0.7862 (t70) cc_final: 0.7221 (t70) REVERT: H 252 LEU cc_start: 0.9163 (tp) cc_final: 0.8885 (tp) REVERT: H 262 ARG cc_start: 0.8547 (mpt-90) cc_final: 0.8286 (mmt-90) REVERT: H 404 MET cc_start: 0.8474 (ttm) cc_final: 0.8103 (ttt) REVERT: H 578 ASP cc_start: 0.8952 (t70) cc_final: 0.8725 (t0) REVERT: H 742 MET cc_start: 0.8820 (mmm) cc_final: 0.8203 (mmm) REVERT: H 782 ASN cc_start: 0.8870 (m110) cc_final: 0.8529 (m110) REVERT: H 886 ASP cc_start: 0.7755 (t70) cc_final: 0.7469 (t70) REVERT: H 906 ASN cc_start: 0.8547 (OUTLIER) cc_final: 0.8221 (m-40) REVERT: H 930 ARG cc_start: 0.8931 (mtm110) cc_final: 0.7831 (mtm-85) REVERT: H 1006 ARG cc_start: 0.8495 (ttt90) cc_final: 0.8073 (ttm-80) REVERT: H 1028 GLU cc_start: 0.5781 (mm-30) cc_final: 0.5361 (mm-30) REVERT: H 1040 ASP cc_start: 0.8279 (p0) cc_final: 0.7929 (p0) REVERT: H 1077 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7543 (mt-10) REVERT: H 1085 LEU cc_start: 0.9414 (OUTLIER) cc_final: 0.9084 (pp) REVERT: H 1096 GLU cc_start: 0.8445 (mt-10) cc_final: 0.7999 (mt-10) REVERT: H 1184 LEU cc_start: 0.8605 (mt) cc_final: 0.8344 (mt) REVERT: H 1198 ASN cc_start: 0.8792 (t0) cc_final: 0.8578 (t0) REVERT: I 152 MET cc_start: 0.8137 (tmm) cc_final: 0.7889 (tmm) REVERT: I 165 ASP cc_start: 0.6701 (t0) cc_final: 0.6036 (t0) REVERT: I 295 SER cc_start: 0.9508 (t) cc_final: 0.8999 (m) REVERT: I 329 MET cc_start: 0.8502 (mmm) cc_final: 0.7456 (mmm) REVERT: I 407 ARG cc_start: 0.8768 (mmt180) cc_final: 0.7518 (mtp180) REVERT: I 478 THR cc_start: 0.9056 (m) cc_final: 0.8830 (p) REVERT: I 512 SER cc_start: 0.9515 (t) cc_final: 0.9210 (m) REVERT: I 595 GLN cc_start: 0.9108 (tm-30) cc_final: 0.8759 (tm-30) REVERT: I 597 GLU cc_start: 0.8878 (OUTLIER) cc_final: 0.8476 (mm-30) REVERT: I 661 THR cc_start: 0.9602 (m) cc_final: 0.9366 (p) REVERT: I 750 MET cc_start: 0.8984 (mtm) cc_final: 0.8708 (mtp) REVERT: I 792 GLN cc_start: 0.8162 (mm-40) cc_final: 0.7893 (mp10) REVERT: I 795 ASP cc_start: 0.8113 (m-30) cc_final: 0.7528 (m-30) REVERT: I 920 LEU cc_start: 0.8529 (tt) cc_final: 0.8307 (tp) REVERT: I 959 ARG cc_start: 0.8892 (mmt-90) cc_final: 0.8004 (mtt180) REVERT: I 969 MET cc_start: 0.8339 (mmm) cc_final: 0.8009 (mmm) REVERT: I 971 GLU cc_start: 0.7100 (mt-10) cc_final: 0.6715 (mt-10) REVERT: I 972 MET cc_start: 0.8624 (mtp) cc_final: 0.8412 (mtp) REVERT: I 1028 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7651 (tp30) REVERT: I 1047 TYR cc_start: 0.9289 (OUTLIER) cc_final: 0.7952 (t80) REVERT: I 1186 ASN cc_start: 0.8788 (m-40) cc_final: 0.8210 (m-40) REVERT: I 1189 THR cc_start: 0.8857 (m) cc_final: 0.8628 (p) REVERT: I 1195 TYR cc_start: 0.8688 (m-80) cc_final: 0.8469 (m-80) REVERT: J 58 SER cc_start: 0.8450 (t) cc_final: 0.8122 (p) REVERT: J 106 MET cc_start: 0.6656 (ttp) cc_final: 0.6400 (ttm) REVERT: J 228 MET cc_start: 0.8674 (ttp) cc_final: 0.8369 (ttp) REVERT: J 230 GLN cc_start: 0.8530 (mt0) cc_final: 0.8231 (mt0) REVERT: J 252 LEU cc_start: 0.8927 (tp) cc_final: 0.8528 (tp) REVERT: J 283 ILE cc_start: 0.8843 (OUTLIER) cc_final: 0.8577 (tt) REVERT: J 300 MET cc_start: 0.9157 (tmm) cc_final: 0.8887 (ttp) REVERT: J 355 LYS cc_start: 0.9408 (mtpp) cc_final: 0.9181 (mtmt) REVERT: J 404 MET cc_start: 0.7913 (ttt) cc_final: 0.7565 (ttp) REVERT: J 422 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7880 (mt-10) REVERT: J 449 GLU cc_start: 0.6135 (tp30) cc_final: 0.5863 (tp30) REVERT: J 459 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9102 (mp) REVERT: J 489 ASP cc_start: 0.7945 (t0) cc_final: 0.7644 (t0) REVERT: J 563 MET cc_start: 0.9275 (ttp) cc_final: 0.9011 (tmm) REVERT: J 814 ASP cc_start: 0.8609 (t0) cc_final: 0.8382 (t0) REVERT: J 828 GLU cc_start: 0.7183 (tm-30) cc_final: 0.6958 (tm-30) REVERT: J 862 GLU cc_start: 0.8568 (mm-30) cc_final: 0.7193 (mm-30) REVERT: J 957 ILE cc_start: 0.9394 (mt) cc_final: 0.8799 (mt) REVERT: J 1019 THR cc_start: 0.9264 (m) cc_final: 0.8430 (p) REVERT: J 1028 GLU cc_start: 0.6088 (mm-30) cc_final: 0.5383 (mm-30) REVERT: J 1102 GLU cc_start: 0.8333 (tp30) cc_final: 0.7928 (tp30) REVERT: J 1106 LYS cc_start: 0.9156 (mtmt) cc_final: 0.8294 (mtmt) REVERT: J 1140 GLU cc_start: 0.8022 (mm-30) cc_final: 0.7734 (mm-30) REVERT: J 1195 TYR cc_start: 0.8735 (OUTLIER) cc_final: 0.7162 (t80) REVERT: J 1198 ASN cc_start: 0.8592 (t0) cc_final: 0.8111 (m-40) REVERT: J 1205 ASP cc_start: 0.7580 (p0) cc_final: 0.7301 (p0) REVERT: K 155 ASN cc_start: 0.9054 (t0) cc_final: 0.8829 (t0) REVERT: K 366 ASP cc_start: 0.8536 (p0) cc_final: 0.8255 (p0) REVERT: K 384 MET cc_start: 0.8561 (OUTLIER) cc_final: 0.8181 (ttp) REVERT: K 386 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7628 (tm-30) REVERT: K 403 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9190 (mp) REVERT: K 418 GLN cc_start: 0.8517 (tt0) cc_final: 0.8280 (tt0) REVERT: K 457 MET cc_start: 0.8767 (mmm) cc_final: 0.8464 (mmm) REVERT: K 494 THR cc_start: 0.9304 (m) cc_final: 0.8876 (p) REVERT: K 513 GLU cc_start: 0.8317 (mm-30) cc_final: 0.7323 (mm-30) REVERT: K 516 ARG cc_start: 0.8755 (ttp-170) cc_final: 0.7829 (ttp-110) REVERT: K 544 VAL cc_start: 0.8967 (t) cc_final: 0.8557 (m) REVERT: K 566 CYS cc_start: 0.8871 (t) cc_final: 0.8548 (t) REVERT: K 632 ASN cc_start: 0.8673 (t0) cc_final: 0.7998 (m-40) REVERT: K 783 VAL cc_start: 0.9553 (OUTLIER) cc_final: 0.9239 (p) REVERT: K 839 LYS cc_start: 0.9014 (ttpp) cc_final: 0.8717 (ttpt) REVERT: K 861 ARG cc_start: 0.8850 (ttp80) cc_final: 0.8399 (ttp80) REVERT: K 1078 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8512 (pp) REVERT: K 1176 ASN cc_start: 0.8902 (m-40) cc_final: 0.8649 (m110) REVERT: K 1189 THR cc_start: 0.9120 (m) cc_final: 0.8724 (p) REVERT: L 18 ASP cc_start: 0.8681 (t0) cc_final: 0.8379 (m-30) REVERT: L 94 THR cc_start: 0.8671 (m) cc_final: 0.8183 (p) REVERT: L 109 THR cc_start: 0.8472 (m) cc_final: 0.7972 (p) REVERT: L 129 MET cc_start: -0.3626 (OUTLIER) cc_final: -0.3849 (mtt) REVERT: L 168 ARG cc_start: 0.8206 (ttm170) cc_final: 0.7800 (ttm110) REVERT: L 185 SER cc_start: 0.9166 (t) cc_final: 0.8802 (m) REVERT: L 192 GLU cc_start: 0.8403 (tt0) cc_final: 0.7849 (tt0) REVERT: L 260 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6609 (mm-30) REVERT: L 287 GLN cc_start: 0.9090 (OUTLIER) cc_final: 0.8836 (pt0) REVERT: L 389 GLU cc_start: 0.8588 (pt0) cc_final: 0.8208 (pt0) REVERT: L 392 ASP cc_start: 0.8769 (p0) cc_final: 0.8551 (p0) REVERT: L 422 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7666 (mt-10) REVERT: L 439 THR cc_start: 0.8550 (p) cc_final: 0.8345 (p) REVERT: L 444 TRP cc_start: 0.6832 (OUTLIER) cc_final: 0.5315 (p-90) REVERT: L 481 ARG cc_start: 0.8506 (mtp85) cc_final: 0.8251 (ttm-80) REVERT: L 635 GLN cc_start: 0.8360 (tm-30) cc_final: 0.7879 (tm-30) REVERT: L 715 VAL cc_start: 0.9520 (t) cc_final: 0.9248 (p) REVERT: L 814 ASP cc_start: 0.8359 (t0) cc_final: 0.7932 (t0) REVERT: L 930 ARG cc_start: 0.9005 (mtm180) cc_final: 0.8607 (mtm-85) REVERT: L 1039 ARG cc_start: 0.8648 (mmt90) cc_final: 0.8418 (mmt90) REVERT: L 1100 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8754 (tt) REVERT: L 1174 ASP cc_start: 0.8955 (t0) cc_final: 0.8745 (t70) REVERT: L 1181 THR cc_start: 0.9262 (m) cc_final: 0.8996 (p) outliers start: 559 outliers final: 445 residues processed: 3444 average time/residue: 0.9377 time to fit residues: 5717.1124 Evaluate side-chains 3635 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 3154 time to evaluate : 8.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 LEU Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 76 VAL Chi-restraints excluded: chain A residue 112 ASP Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 321 GLN Chi-restraints excluded: chain A residue 339 GLU Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 578 LEU Chi-restraints excluded: chain A residue 585 ASN Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 677 ASN Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 757 ASP Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1077 SER Chi-restraints excluded: chain A residue 1080 LEU Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1169 ILE Chi-restraints excluded: chain A residue 1173 ILE Chi-restraints excluded: chain A residue 1194 SER Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1244 VAL Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 51 GLU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 218 SER Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 345 TRP Chi-restraints excluded: chain B residue 375 ARG Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 517 VAL Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 ILE Chi-restraints excluded: chain B residue 676 LEU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 237 GLU Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 593 LEU Chi-restraints excluded: chain C residue 597 GLU Chi-restraints excluded: chain C residue 616 SER Chi-restraints excluded: chain C residue 661 THR Chi-restraints excluded: chain C residue 668 LEU Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 711 VAL Chi-restraints excluded: chain C residue 716 ASN Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 895 SER Chi-restraints excluded: chain C residue 916 ASP Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 955 SER Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1125 TYR Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1194 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 99 VAL Chi-restraints excluded: chain D residue 119 CYS Chi-restraints excluded: chain D residue 121 VAL Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 251 SER Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 313 LYS Chi-restraints excluded: chain D residue 418 GLN Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 483 VAL Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 504 THR Chi-restraints excluded: chain D residue 514 ILE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 548 ASP Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 634 GLN Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 668 LEU Chi-restraints excluded: chain D residue 688 THR Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 803 THR Chi-restraints excluded: chain D residue 824 CYS Chi-restraints excluded: chain D residue 915 LEU Chi-restraints excluded: chain D residue 946 VAL Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 999 VAL Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1037 VAL Chi-restraints excluded: chain D residue 1050 ASP Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1153 SER Chi-restraints excluded: chain D residue 1194 LEU Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain E residue 161 LEU Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 272 HIS Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 354 THR Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 371 LEU Chi-restraints excluded: chain E residue 400 GLU Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 412 ASP Chi-restraints excluded: chain E residue 416 ILE Chi-restraints excluded: chain E residue 466 THR Chi-restraints excluded: chain E residue 477 SER Chi-restraints excluded: chain E residue 507 THR Chi-restraints excluded: chain E residue 513 GLU Chi-restraints excluded: chain E residue 541 VAL Chi-restraints excluded: chain E residue 542 THR Chi-restraints excluded: chain E residue 545 LEU Chi-restraints excluded: chain E residue 558 THR Chi-restraints excluded: chain E residue 668 LEU Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 727 ARG Chi-restraints excluded: chain E residue 760 SER Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 795 ASP Chi-restraints excluded: chain E residue 800 ILE Chi-restraints excluded: chain E residue 813 VAL Chi-restraints excluded: chain E residue 824 CYS Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 909 PHE Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 987 THR Chi-restraints excluded: chain E residue 1011 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1020 ILE Chi-restraints excluded: chain E residue 1047 TYR Chi-restraints excluded: chain E residue 1058 VAL Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1118 CYS Chi-restraints excluded: chain E residue 1176 ASN Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 18 ASP Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 56 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 165 ASP Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 243 ILE Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain F residue 483 VAL Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 562 SER Chi-restraints excluded: chain F residue 565 LYS Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 607 HIS Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 869 SER Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 972 MET Chi-restraints excluded: chain F residue 1020 ILE Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1040 ASP Chi-restraints excluded: chain F residue 1050 ASP Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1167 LEU Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain F residue 1194 LEU Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 368 ILE Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 403 ILE Chi-restraints excluded: chain G residue 414 THR Chi-restraints excluded: chain G residue 417 VAL Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 436 LEU Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 613 SER Chi-restraints excluded: chain G residue 638 LEU Chi-restraints excluded: chain G residue 711 VAL Chi-restraints excluded: chain G residue 737 ARG Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 800 ILE Chi-restraints excluded: chain G residue 829 THR Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1040 ASP Chi-restraints excluded: chain G residue 1050 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain G residue 1183 ASP Chi-restraints excluded: chain H residue 30 THR Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 207 LEU Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 231 MET Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 272 HIS Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 295 SER Chi-restraints excluded: chain H residue 384 MET Chi-restraints excluded: chain H residue 403 ILE Chi-restraints excluded: chain H residue 462 ILE Chi-restraints excluded: chain H residue 487 VAL Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 521 MET Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 668 LEU Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 906 ASN Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 920 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 1020 ILE Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1047 TYR Chi-restraints excluded: chain H residue 1049 SER Chi-restraints excluded: chain H residue 1063 VAL Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1153 SER Chi-restraints excluded: chain H residue 1194 LEU Chi-restraints excluded: chain H residue 1195 TYR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 LEU Chi-restraints excluded: chain I residue 231 MET Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 272 HIS Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 321 VAL Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 403 ILE Chi-restraints excluded: chain I residue 416 ILE Chi-restraints excluded: chain I residue 427 LEU Chi-restraints excluded: chain I residue 436 LEU Chi-restraints excluded: chain I residue 518 LEU Chi-restraints excluded: chain I residue 543 THR Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 709 ILE Chi-restraints excluded: chain I residue 734 THR Chi-restraints excluded: chain I residue 741 THR Chi-restraints excluded: chain I residue 761 VAL Chi-restraints excluded: chain I residue 784 LEU Chi-restraints excluded: chain I residue 823 LEU Chi-restraints excluded: chain I residue 831 LEU Chi-restraints excluded: chain I residue 858 VAL Chi-restraints excluded: chain I residue 945 VAL Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1047 TYR Chi-restraints excluded: chain I residue 1050 ASP Chi-restraints excluded: chain I residue 1140 GLU Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 22 VAL Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 212 SER Chi-restraints excluded: chain J residue 220 ILE Chi-restraints excluded: chain J residue 243 ILE Chi-restraints excluded: chain J residue 251 SER Chi-restraints excluded: chain J residue 283 ILE Chi-restraints excluded: chain J residue 297 VAL Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 470 LEU Chi-restraints excluded: chain J residue 472 LEU Chi-restraints excluded: chain J residue 474 GLU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 597 GLU Chi-restraints excluded: chain J residue 644 GLU Chi-restraints excluded: chain J residue 668 LEU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 689 VAL Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 777 ASN Chi-restraints excluded: chain J residue 784 LEU Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 902 MET Chi-restraints excluded: chain J residue 916 ASP Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1021 VAL Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1063 VAL Chi-restraints excluded: chain J residue 1084 THR Chi-restraints excluded: chain J residue 1124 VAL Chi-restraints excluded: chain J residue 1138 THR Chi-restraints excluded: chain J residue 1181 THR Chi-restraints excluded: chain J residue 1195 TYR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 244 VAL Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 316 THR Chi-restraints excluded: chain K residue 321 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 354 THR Chi-restraints excluded: chain K residue 361 SER Chi-restraints excluded: chain K residue 376 LEU Chi-restraints excluded: chain K residue 384 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 439 THR Chi-restraints excluded: chain K residue 460 VAL Chi-restraints excluded: chain K residue 502 GLU Chi-restraints excluded: chain K residue 514 ILE Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 581 SER Chi-restraints excluded: chain K residue 583 VAL Chi-restraints excluded: chain K residue 593 LEU Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 681 ASN Chi-restraints excluded: chain K residue 697 MET Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 750 MET Chi-restraints excluded: chain K residue 761 VAL Chi-restraints excluded: chain K residue 763 VAL Chi-restraints excluded: chain K residue 783 VAL Chi-restraints excluded: chain K residue 813 VAL Chi-restraints excluded: chain K residue 919 LEU Chi-restraints excluded: chain K residue 939 LEU Chi-restraints excluded: chain K residue 945 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1094 LEU Chi-restraints excluded: chain K residue 1167 LEU Chi-restraints excluded: chain K residue 1204 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain K residue 1210 VAL Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 119 CYS Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 171 SER Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 269 SER Chi-restraints excluded: chain L residue 287 GLN Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 444 TRP Chi-restraints excluded: chain L residue 472 LEU Chi-restraints excluded: chain L residue 473 VAL Chi-restraints excluded: chain L residue 486 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 548 ASP Chi-restraints excluded: chain L residue 592 LEU Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 662 LEU Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 688 THR Chi-restraints excluded: chain L residue 709 ILE Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 893 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 996 MET Chi-restraints excluded: chain L residue 1005 VAL Chi-restraints excluded: chain L residue 1020 ILE Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1037 VAL Chi-restraints excluded: chain L residue 1044 ASP Chi-restraints excluded: chain L residue 1049 SER Chi-restraints excluded: chain L residue 1050 ASP Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1063 VAL Chi-restraints excluded: chain L residue 1078 LEU Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1140 GLU Chi-restraints excluded: chain L residue 1148 SER Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 781 optimal weight: 7.9990 chunk 504 optimal weight: 9.9990 chunk 754 optimal weight: 0.0670 chunk 380 optimal weight: 20.0000 chunk 248 optimal weight: 20.0000 chunk 244 optimal weight: 0.2980 chunk 802 optimal weight: 6.9990 chunk 860 optimal weight: 8.9990 chunk 624 optimal weight: 8.9990 chunk 117 optimal weight: 30.0000 chunk 992 optimal weight: 9.9990 overall best weight: 4.8724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 444 GLN ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 585 ASN A 677 ASN ** A 932 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1088 GLN ** B 535 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 418 GLN ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 906 ASN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 973 ASN ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 461 ASN ** E 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 667 ASN E 962 GLN ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 272 HIS F 830 ASN ** G 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 875 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN G1091 GLN H1150 ASN I 227 GLN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 418 GLN I 635 GLN J 92 ASN J 303 GLN J 495 ASN J 738 GLN ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 792 GLN ** L 973 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8454 moved from start: 0.3835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 103989 Z= 0.245 Angle : 0.643 13.193 142484 Z= 0.307 Chirality : 0.045 0.272 16582 Planarity : 0.005 0.083 18533 Dihedral : 4.706 86.749 14247 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 12.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.18 % Favored : 94.82 % Rotamer: Outliers : 4.97 % Allowed : 18.76 % Favored : 76.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.08), residues: 13114 helix: 0.70 (0.08), residues: 4819 sheet: -1.45 (0.14), residues: 1205 loop : -0.98 (0.08), residues: 7090 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP L 444 HIS 0.008 0.001 HIS I 804 PHE 0.045 0.002 PHE K1004 TYR 0.028 0.001 TYR K 941 ARG 0.010 0.000 ARG C 947 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3745 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 557 poor density : 3188 time to evaluate : 8.667 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 17 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8839 (mm) REVERT: A 51 HIS cc_start: 0.7927 (m-70) cc_final: 0.7196 (m-70) REVERT: A 136 SER cc_start: 0.9406 (t) cc_final: 0.9054 (p) REVERT: A 152 ASP cc_start: 0.8413 (t0) cc_final: 0.8172 (t70) REVERT: A 175 THR cc_start: 0.9341 (m) cc_final: 0.9136 (p) REVERT: A 237 ASP cc_start: 0.8440 (OUTLIER) cc_final: 0.8237 (t70) REVERT: A 290 MET cc_start: 0.8717 (mmm) cc_final: 0.8323 (mmm) REVERT: A 369 ARG cc_start: 0.8517 (mtp85) cc_final: 0.8078 (ttt90) REVERT: A 381 MET cc_start: 0.7715 (tpt) cc_final: 0.7487 (tpt) REVERT: A 402 LYS cc_start: 0.9127 (mmtt) cc_final: 0.8846 (mmtt) REVERT: A 425 GLN cc_start: 0.8299 (mm-40) cc_final: 0.7779 (mm-40) REVERT: A 429 ARG cc_start: 0.8966 (tpt170) cc_final: 0.8678 (tpp-160) REVERT: A 432 TYR cc_start: 0.9014 (t80) cc_final: 0.8771 (t80) REVERT: A 553 ASN cc_start: 0.8817 (m-40) cc_final: 0.8359 (m-40) REVERT: A 589 ASN cc_start: 0.8726 (OUTLIER) cc_final: 0.8196 (p0) REVERT: A 612 MET cc_start: 0.8990 (mtp) cc_final: 0.8639 (mtp) REVERT: A 617 GLU cc_start: 0.8211 (tm-30) cc_final: 0.8005 (tm-30) REVERT: A 622 ASP cc_start: 0.7356 (t0) cc_final: 0.7107 (t0) REVERT: A 636 ARG cc_start: 0.8455 (mmt90) cc_final: 0.8240 (mmt90) REVERT: A 710 ASN cc_start: 0.8931 (m110) cc_final: 0.8296 (m110) REVERT: A 778 ASP cc_start: 0.8651 (t0) cc_final: 0.8348 (m-30) REVERT: A 789 LYS cc_start: 0.9289 (mttt) cc_final: 0.8922 (mmmm) REVERT: A 937 LEU cc_start: 0.8853 (mt) cc_final: 0.8549 (mm) REVERT: A 959 TYR cc_start: 0.8539 (p90) cc_final: 0.8103 (p90) REVERT: A 961 ARG cc_start: 0.7358 (ttt90) cc_final: 0.7041 (tpt-90) REVERT: A 1000 TYR cc_start: 0.8619 (t80) cc_final: 0.8366 (t80) REVERT: A 1003 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7474 (mm-30) REVERT: A 1047 THR cc_start: 0.9371 (m) cc_final: 0.9154 (p) REVERT: A 1088 GLN cc_start: 0.7883 (mm110) cc_final: 0.7480 (mm110) REVERT: A 1135 VAL cc_start: 0.9368 (t) cc_final: 0.8963 (p) REVERT: A 1161 MET cc_start: 0.8963 (mmm) cc_final: 0.8072 (mmm) REVERT: A 1179 GLN cc_start: 0.6919 (mt0) cc_final: 0.6709 (mt0) REVERT: A 1210 ASP cc_start: 0.7818 (p0) cc_final: 0.7549 (p0) REVERT: A 1272 ARG cc_start: 0.8676 (mtm110) cc_final: 0.8104 (ttm-80) REVERT: B 21 ASN cc_start: 0.9236 (m-40) cc_final: 0.9035 (m-40) REVERT: B 48 GLN cc_start: 0.8142 (tt0) cc_final: 0.7889 (tt0) REVERT: B 198 LEU cc_start: 0.9568 (pp) cc_final: 0.9337 (pp) REVERT: B 212 ASP cc_start: 0.7929 (t0) cc_final: 0.7534 (t0) REVERT: B 253 LEU cc_start: 0.9088 (mp) cc_final: 0.8871 (mp) REVERT: B 266 ARG cc_start: 0.8261 (mmt-90) cc_final: 0.7984 (mmt-90) REVERT: B 299 GLU cc_start: 0.8167 (tp30) cc_final: 0.7766 (tp30) REVERT: B 348 LEU cc_start: 0.9324 (mm) cc_final: 0.9046 (mm) REVERT: B 379 HIS cc_start: 0.8406 (m90) cc_final: 0.8132 (m-70) REVERT: B 424 MET cc_start: 0.8114 (mtt) cc_final: 0.7905 (mtt) REVERT: B 438 ASP cc_start: 0.8747 (t0) cc_final: 0.8518 (t70) REVERT: B 468 ARG cc_start: 0.8807 (ptm-80) cc_final: 0.8387 (ptp90) REVERT: B 564 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.8925 (tp) REVERT: B 568 CYS cc_start: 0.9274 (m) cc_final: 0.8953 (m) REVERT: B 604 LYS cc_start: 0.8591 (tptt) cc_final: 0.8360 (tptt) REVERT: B 660 VAL cc_start: 0.8335 (t) cc_final: 0.8132 (t) REVERT: B 669 GLU cc_start: 0.7613 (tm-30) cc_final: 0.6662 (tm-30) REVERT: B 688 THR cc_start: 0.8540 (t) cc_final: 0.8181 (t) REVERT: B 707 SER cc_start: 0.9241 (p) cc_final: 0.8600 (m) REVERT: B 708 PHE cc_start: 0.8942 (p90) cc_final: 0.8123 (p90) REVERT: B 713 GLU cc_start: 0.7435 (tp30) cc_final: 0.7107 (tp30) REVERT: C 155 ASN cc_start: 0.8560 (m-40) cc_final: 0.8023 (m-40) REVERT: C 157 ILE cc_start: 0.9286 (OUTLIER) cc_final: 0.9016 (mp) REVERT: C 260 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7337 (mt-10) REVERT: C 299 LEU cc_start: 0.9565 (mm) cc_final: 0.9292 (mm) REVERT: C 336 ARG cc_start: 0.8397 (mtt-85) cc_final: 0.8176 (mtt-85) REVERT: C 429 ASN cc_start: 0.8030 (m-40) cc_final: 0.7686 (m-40) REVERT: C 494 THR cc_start: 0.9374 (m) cc_final: 0.9141 (p) REVERT: C 516 ARG cc_start: 0.8059 (ttm-80) cc_final: 0.7807 (tpp-160) REVERT: C 530 LYS cc_start: 0.9212 (mtmt) cc_final: 0.8912 (mttp) REVERT: C 597 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7569 (mt-10) REVERT: C 606 MET cc_start: 0.8454 (mmm) cc_final: 0.7787 (mmm) REVERT: C 630 LEU cc_start: 0.9431 (mt) cc_final: 0.9222 (mt) REVERT: C 702 SER cc_start: 0.9230 (t) cc_final: 0.8954 (m) REVERT: C 727 ARG cc_start: 0.8859 (tpp80) cc_final: 0.8644 (tpp80) REVERT: C 736 MET cc_start: 0.8897 (ttp) cc_final: 0.8538 (ttm) REVERT: C 972 MET cc_start: 0.7159 (mtt) cc_final: 0.6895 (mtt) REVERT: C 1096 GLU cc_start: 0.8435 (mt-10) cc_final: 0.7629 (mm-30) REVERT: C 1108 ASN cc_start: 0.8222 (m110) cc_final: 0.7753 (m110) REVERT: C 1155 ASP cc_start: 0.8361 (t70) cc_final: 0.7854 (p0) REVERT: D 95 LYS cc_start: 0.3983 (tptt) cc_final: 0.3515 (tptp) REVERT: D 168 ARG cc_start: 0.8446 (mmt180) cc_final: 0.8112 (tpp80) REVERT: D 196 GLU cc_start: 0.8533 (pt0) cc_final: 0.8006 (pt0) REVERT: D 208 ASP cc_start: 0.8869 (p0) cc_final: 0.8599 (p0) REVERT: D 231 MET cc_start: 0.8050 (tpt) cc_final: 0.7790 (mmm) REVERT: D 373 ARG cc_start: 0.8014 (ptp-170) cc_final: 0.6074 (pmt-80) REVERT: D 421 ASN cc_start: 0.8769 (t0) cc_final: 0.8127 (t0) REVERT: D 449 GLU cc_start: 0.6741 (tp30) cc_final: 0.6129 (tp30) REVERT: D 498 THR cc_start: 0.9021 (m) cc_final: 0.8618 (p) REVERT: D 511 ILE cc_start: 0.8906 (mm) cc_final: 0.8641 (tp) REVERT: D 592 LEU cc_start: 0.9182 (mt) cc_final: 0.8930 (mm) REVERT: D 609 THR cc_start: 0.8491 (p) cc_final: 0.8209 (p) REVERT: D 635 GLN cc_start: 0.8782 (tm-30) cc_final: 0.8306 (tm-30) REVERT: D 742 MET cc_start: 0.8838 (mmt) cc_final: 0.8570 (tpp) REVERT: D 799 ASP cc_start: 0.8405 (t0) cc_final: 0.8048 (t0) REVERT: D 837 TYR cc_start: 0.8804 (m-10) cc_final: 0.8568 (m-10) REVERT: D 862 GLU cc_start: 0.8293 (mm-30) cc_final: 0.7887 (mm-30) REVERT: D 900 GLU cc_start: 0.8294 (mm-30) cc_final: 0.8053 (mm-30) REVERT: D 974 LEU cc_start: 0.9612 (mp) cc_final: 0.9261 (mp) REVERT: D 996 MET cc_start: 0.8966 (mmm) cc_final: 0.8483 (mmm) REVERT: D 1198 ASN cc_start: 0.8581 (t0) cc_final: 0.8309 (m-40) REVERT: E 158 ARG cc_start: 0.8227 (ttm-80) cc_final: 0.7870 (ttm-80) REVERT: E 166 ASP cc_start: 0.8576 (t0) cc_final: 0.8068 (t0) REVERT: E 196 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7147 (mt-10) REVERT: E 205 MET cc_start: 0.8819 (ptm) cc_final: 0.8609 (ptm) REVERT: E 224 TRP cc_start: 0.9255 (m100) cc_final: 0.8956 (m100) REVERT: E 313 LYS cc_start: 0.9289 (mmmm) cc_final: 0.8732 (mtpp) REVERT: E 329 MET cc_start: 0.8319 (mmm) cc_final: 0.7541 (mmm) REVERT: E 386 GLU cc_start: 0.7888 (tm-30) cc_final: 0.7600 (tm-30) REVERT: E 400 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.6990 (mp0) REVERT: E 412 ASP cc_start: 0.8691 (OUTLIER) cc_final: 0.8343 (p0) REVERT: E 489 ASP cc_start: 0.7989 (t0) cc_final: 0.7412 (t0) REVERT: E 530 LYS cc_start: 0.9051 (mtmm) cc_final: 0.8375 (mmtp) REVERT: E 552 ASP cc_start: 0.8724 (p0) cc_final: 0.8315 (p0) REVERT: E 597 GLU cc_start: 0.8896 (mm-30) cc_final: 0.8573 (mm-30) REVERT: E 632 ASN cc_start: 0.8305 (t0) cc_final: 0.7920 (m-40) REVERT: E 647 ARG cc_start: 0.8962 (mtp85) cc_final: 0.8577 (mtp85) REVERT: E 652 GLN cc_start: 0.8292 (mm110) cc_final: 0.7876 (mm110) REVERT: E 795 ASP cc_start: 0.6896 (OUTLIER) cc_final: 0.6089 (t70) REVERT: E 824 CYS cc_start: 0.8566 (OUTLIER) cc_final: 0.8149 (t) REVERT: E 839 LYS cc_start: 0.8745 (ttpt) cc_final: 0.8287 (ttpp) REVERT: E 907 ASP cc_start: 0.8083 (m-30) cc_final: 0.7816 (m-30) REVERT: E 1019 THR cc_start: 0.9567 (OUTLIER) cc_final: 0.9329 (t) REVERT: E 1096 GLU cc_start: 0.7490 (tt0) cc_final: 0.5919 (tt0) REVERT: E 1108 ASN cc_start: 0.8708 (m110) cc_final: 0.8414 (m-40) REVERT: E 1129 THR cc_start: 0.9447 (m) cc_final: 0.9156 (p) REVERT: E 1140 GLU cc_start: 0.8168 (tt0) cc_final: 0.7862 (tt0) REVERT: E 1160 GLU cc_start: 0.8128 (pm20) cc_final: 0.7810 (pm20) REVERT: F 58 SER cc_start: 0.9285 (t) cc_final: 0.8995 (p) REVERT: F 75 ASP cc_start: 0.8333 (m-30) cc_final: 0.7383 (t0) REVERT: F 77 ASP cc_start: 0.8432 (m-30) cc_final: 0.8120 (m-30) REVERT: F 81 ARG cc_start: 0.8964 (ptp-110) cc_final: 0.8035 (ptt180) REVERT: F 183 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8823 (tt) REVERT: F 205 MET cc_start: 0.8902 (ptp) cc_final: 0.8556 (ptp) REVERT: F 315 SER cc_start: 0.9019 (t) cc_final: 0.8747 (p) REVERT: F 384 MET cc_start: 0.7776 (ptp) cc_final: 0.7575 (ptp) REVERT: F 417 VAL cc_start: 0.9600 (t) cc_final: 0.9354 (m) REVERT: F 500 ILE cc_start: 0.8610 (OUTLIER) cc_final: 0.8371 (pp) REVERT: F 565 LYS cc_start: 0.8825 (OUTLIER) cc_final: 0.8550 (ttpp) REVERT: F 639 LEU cc_start: 0.9700 (OUTLIER) cc_final: 0.9458 (mp) REVERT: F 723 ASP cc_start: 0.8651 (t0) cc_final: 0.8405 (t70) REVERT: F 742 MET cc_start: 0.8807 (tpp) cc_final: 0.8081 (mpp) REVERT: F 782 ASN cc_start: 0.8797 (m110) cc_final: 0.8552 (m-40) REVERT: F 916 ASP cc_start: 0.7634 (m-30) cc_final: 0.7332 (m-30) REVERT: F 963 GLN cc_start: 0.8894 (tp-100) cc_final: 0.8314 (tp-100) REVERT: F 1144 ASP cc_start: 0.7120 (t70) cc_final: 0.6836 (t70) REVERT: F 1154 ILE cc_start: 0.9456 (tp) cc_final: 0.9102 (mt) REVERT: F 1167 LEU cc_start: 0.9462 (OUTLIER) cc_final: 0.9201 (mp) REVERT: F 1186 ASN cc_start: 0.8445 (OUTLIER) cc_final: 0.8143 (p0) REVERT: F 1208 MET cc_start: 0.7912 (mtt) cc_final: 0.7650 (ttm) REVERT: G 205 MET cc_start: 0.9091 (ptm) cc_final: 0.8699 (ptm) REVERT: G 282 TYR cc_start: 0.8421 (t80) cc_final: 0.7978 (t80) REVERT: G 336 ARG cc_start: 0.8114 (ptm160) cc_final: 0.7885 (ptm160) REVERT: G 386 GLU cc_start: 0.8310 (tm-30) cc_final: 0.7178 (tm-30) REVERT: G 403 ILE cc_start: 0.9302 (OUTLIER) cc_final: 0.8876 (mp) REVERT: G 407 ARG cc_start: 0.8763 (mmt180) cc_final: 0.7712 (mtt180) REVERT: G 465 ASN cc_start: 0.7649 (p0) cc_final: 0.7422 (p0) REVERT: G 597 GLU cc_start: 0.8548 (mm-30) cc_final: 0.8174 (mm-30) REVERT: G 629 GLN cc_start: 0.8253 (tp40) cc_final: 0.7553 (tp40) REVERT: G 675 MET cc_start: 0.8923 (mtp) cc_final: 0.8561 (mtp) REVERT: G 697 MET cc_start: 0.9139 (tpp) cc_final: 0.8644 (tpp) REVERT: G 713 ASN cc_start: 0.9004 (m-40) cc_final: 0.8681 (m110) REVERT: G 727 ARG cc_start: 0.8843 (ttm110) cc_final: 0.8628 (tpp80) REVERT: G 737 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8483 (ttt-90) REVERT: G 776 GLN cc_start: 0.8881 (tp40) cc_final: 0.8237 (tp40) REVERT: G 792 GLN cc_start: 0.8511 (mm-40) cc_final: 0.8179 (mm-40) REVERT: G 795 ASP cc_start: 0.7551 (m-30) cc_final: 0.7266 (m-30) REVERT: G 852 THR cc_start: 0.9057 (m) cc_final: 0.8747 (p) REVERT: G 959 ARG cc_start: 0.8444 (mmt-90) cc_final: 0.7582 (mtm180) REVERT: G 1037 VAL cc_start: 0.9095 (t) cc_final: 0.8834 (m) REVERT: H 107 LYS cc_start: 0.8146 (tttt) cc_final: 0.7799 (tppt) REVERT: H 165 ASP cc_start: 0.7893 (t70) cc_final: 0.7246 (t70) REVERT: H 252 LEU cc_start: 0.9170 (tp) cc_final: 0.8913 (tp) REVERT: H 262 ARG cc_start: 0.8606 (mpt-90) cc_final: 0.8310 (mmt-90) REVERT: H 320 ASP cc_start: 0.8133 (t0) cc_final: 0.7801 (t0) REVERT: H 404 MET cc_start: 0.8481 (ttm) cc_final: 0.8107 (ttt) REVERT: H 782 ASN cc_start: 0.8840 (m110) cc_final: 0.8490 (m110) REVERT: H 886 ASP cc_start: 0.7772 (t70) cc_final: 0.7488 (t70) REVERT: H 906 ASN cc_start: 0.8571 (OUTLIER) cc_final: 0.8239 (m-40) REVERT: H 930 ARG cc_start: 0.8921 (mtm110) cc_final: 0.7847 (mtm-85) REVERT: H 1006 ARG cc_start: 0.8508 (ttt90) cc_final: 0.8097 (ttm-80) REVERT: H 1028 GLU cc_start: 0.5824 (mm-30) cc_final: 0.5346 (mm-30) REVERT: H 1040 ASP cc_start: 0.8277 (p0) cc_final: 0.7928 (p0) REVERT: H 1077 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7570 (mt-10) REVERT: H 1085 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9032 (pp) REVERT: H 1096 GLU cc_start: 0.8416 (mt-10) cc_final: 0.7972 (mt-10) REVERT: H 1184 LEU cc_start: 0.8616 (mt) cc_final: 0.8394 (mt) REVERT: H 1195 TYR cc_start: 0.8959 (OUTLIER) cc_final: 0.8314 (t80) REVERT: H 1198 ASN cc_start: 0.8806 (t0) cc_final: 0.8453 (m-40) REVERT: I 152 MET cc_start: 0.8126 (tmm) cc_final: 0.7882 (tmm) REVERT: I 165 ASP cc_start: 0.6859 (t0) cc_final: 0.6166 (t0) REVERT: I 329 MET cc_start: 0.8469 (mmm) cc_final: 0.7419 (mmm) REVERT: I 407 ARG cc_start: 0.8777 (mmt180) cc_final: 0.7527 (mtp180) REVERT: I 478 THR cc_start: 0.9052 (m) cc_final: 0.8815 (p) REVERT: I 512 SER cc_start: 0.9515 (t) cc_final: 0.9205 (m) REVERT: I 595 GLN cc_start: 0.9148 (tm-30) cc_final: 0.8816 (tm-30) REVERT: I 597 GLU cc_start: 0.8916 (OUTLIER) cc_final: 0.7675 (mp0) REVERT: I 661 THR cc_start: 0.9600 (m) cc_final: 0.9370 (p) REVERT: I 750 MET cc_start: 0.8984 (mtm) cc_final: 0.8747 (mtp) REVERT: I 792 GLN cc_start: 0.8151 (mm-40) cc_final: 0.7856 (mp10) REVERT: I 795 ASP cc_start: 0.8144 (m-30) cc_final: 0.7604 (m-30) REVERT: I 862 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8406 (mm-30) REVERT: I 959 ARG cc_start: 0.8756 (mmt-90) cc_final: 0.7932 (mtt180) REVERT: I 969 MET cc_start: 0.8183 (mmm) cc_final: 0.7838 (mmm) REVERT: I 971 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6874 (mt-10) REVERT: I 972 MET cc_start: 0.8598 (mtp) cc_final: 0.8356 (mtp) REVERT: I 1028 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7656 (tp30) REVERT: I 1047 TYR cc_start: 0.9295 (OUTLIER) cc_final: 0.7919 (t80) REVERT: I 1186 ASN cc_start: 0.8743 (m-40) cc_final: 0.8188 (m-40) REVERT: I 1189 THR cc_start: 0.8898 (m) cc_final: 0.8660 (p) REVERT: I 1195 TYR cc_start: 0.8718 (m-80) cc_final: 0.8513 (m-80) REVERT: J 58 SER cc_start: 0.8458 (t) cc_final: 0.8127 (p) REVERT: J 106 MET cc_start: 0.6680 (ttp) cc_final: 0.6425 (ttm) REVERT: J 252 LEU cc_start: 0.8935 (tp) cc_final: 0.8535 (tp) REVERT: J 283 ILE cc_start: 0.8864 (OUTLIER) cc_final: 0.8595 (tt) REVERT: J 300 MET cc_start: 0.9152 (tmm) cc_final: 0.8870 (ttp) REVERT: J 355 LYS cc_start: 0.9405 (mtpp) cc_final: 0.9174 (mtmt) REVERT: J 404 MET cc_start: 0.7892 (ttt) cc_final: 0.7551 (ttp) REVERT: J 422 GLU cc_start: 0.8238 (mt-10) cc_final: 0.7887 (mt-10) REVERT: J 449 GLU cc_start: 0.6134 (tp30) cc_final: 0.5822 (tp30) REVERT: J 459 LEU cc_start: 0.9471 (OUTLIER) cc_final: 0.9104 (mp) REVERT: J 489 ASP cc_start: 0.7943 (t0) cc_final: 0.7636 (t0) REVERT: J 530 LYS cc_start: 0.8964 (ttmt) cc_final: 0.8747 (mtmt) REVERT: J 563 MET cc_start: 0.9254 (ttp) cc_final: 0.8995 (tmm) REVERT: J 814 ASP cc_start: 0.8595 (t0) cc_final: 0.8362 (t0) REVERT: J 828 GLU cc_start: 0.7148 (tm-30) cc_final: 0.6942 (tm-30) REVERT: J 862 GLU cc_start: 0.8576 (mm-30) cc_final: 0.7194 (mm-30) REVERT: J 957 ILE cc_start: 0.9397 (mt) cc_final: 0.8798 (mt) REVERT: J 1019 THR cc_start: 0.9324 (m) cc_final: 0.8537 (p) REVERT: J 1028 GLU cc_start: 0.6180 (mm-30) cc_final: 0.5445 (mm-30) REVERT: J 1102 GLU cc_start: 0.8387 (tp30) cc_final: 0.8062 (tp30) REVERT: J 1140 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7764 (mm-30) REVERT: J 1195 TYR cc_start: 0.8645 (OUTLIER) cc_final: 0.7488 (t80) REVERT: J 1198 ASN cc_start: 0.8644 (t0) cc_final: 0.8137 (m-40) REVERT: J 1205 ASP cc_start: 0.7354 (p0) cc_final: 0.7073 (p0) REVERT: K 155 ASN cc_start: 0.9052 (t0) cc_final: 0.8819 (t0) REVERT: K 366 ASP cc_start: 0.8526 (p0) cc_final: 0.8223 (p0) REVERT: K 384 MET cc_start: 0.8569 (OUTLIER) cc_final: 0.8199 (ttp) REVERT: K 403 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.9199 (mp) REVERT: K 513 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7415 (mm-30) REVERT: K 516 ARG cc_start: 0.8750 (ttp-170) cc_final: 0.7844 (ttp-110) REVERT: K 544 VAL cc_start: 0.8955 (t) cc_final: 0.8561 (m) REVERT: K 563 MET cc_start: 0.8976 (ttp) cc_final: 0.8633 (ttp) REVERT: K 566 CYS cc_start: 0.8963 (t) cc_final: 0.8603 (t) REVERT: K 632 ASN cc_start: 0.8701 (t0) cc_final: 0.8043 (m-40) REVERT: K 783 VAL cc_start: 0.9547 (OUTLIER) cc_final: 0.9238 (p) REVERT: K 839 LYS cc_start: 0.8994 (ttpp) cc_final: 0.8689 (ttpt) REVERT: K 861 ARG cc_start: 0.8871 (ttp80) cc_final: 0.8416 (ttp80) REVERT: K 1078 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8506 (pp) REVERT: K 1176 ASN cc_start: 0.8886 (m-40) cc_final: 0.8644 (m110) REVERT: K 1189 THR cc_start: 0.9137 (m) cc_final: 0.8753 (p) REVERT: L 18 ASP cc_start: 0.8688 (t0) cc_final: 0.8381 (m-30) REVERT: L 94 THR cc_start: 0.8675 (m) cc_final: 0.8187 (p) REVERT: L 109 THR cc_start: 0.8478 (m) cc_final: 0.7986 (p) REVERT: L 129 MET cc_start: -0.3585 (OUTLIER) cc_final: -0.3803 (mtt) REVERT: L 168 ARG cc_start: 0.8216 (ttm170) cc_final: 0.7803 (ttm110) REVERT: L 185 SER cc_start: 0.9179 (t) cc_final: 0.8822 (m) REVERT: L 192 GLU cc_start: 0.8382 (tt0) cc_final: 0.7833 (tt0) REVERT: L 217 LYS cc_start: 0.8389 (mmmm) cc_final: 0.8070 (mmmm) REVERT: L 260 GLU cc_start: 0.6936 (mm-30) cc_final: 0.6594 (mm-30) REVERT: L 287 GLN cc_start: 0.9132 (OUTLIER) cc_final: 0.8873 (pt0) REVERT: L 389 GLU cc_start: 0.8632 (pt0) cc_final: 0.8263 (pt0) REVERT: L 422 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7686 (mt-10) REVERT: L 439 THR cc_start: 0.8587 (p) cc_final: 0.8375 (p) REVERT: L 444 TRP cc_start: 0.6814 (OUTLIER) cc_final: 0.5446 (p-90) REVERT: L 481 ARG cc_start: 0.8511 (mtp85) cc_final: 0.8262 (ttm-80) REVERT: L 635 GLN cc_start: 0.8368 (tm-30) cc_final: 0.7892 (tm-30) REVERT: L 715 VAL cc_start: 0.9527 (t) cc_final: 0.9255 (p) REVERT: L 741 THR cc_start: 0.8983 (OUTLIER) cc_final: 0.8735 (t) REVERT: L 814 ASP cc_start: 0.8381 (t0) cc_final: 0.7922 (t0) REVERT: L 930 ARG cc_start: 0.8965 (mtm180) cc_final: 0.8534 (mtm-85) REVERT: L 1028 GLU cc_start: 0.5561 (mm-30) cc_final: 0.5252 (mm-30) REVERT: L 1100 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8721 (tt) REVERT: L 1174 ASP cc_start: 0.8977 (t0) cc_final: 0.8761 (t70) REVERT: L 1181 THR cc_start: 0.9227 (m) cc_final: 0.8918 (p) outliers start: 557 outliers final: 461 residues processed: 3419 average time/residue: 0.8786 time to fit residues: 5293.7970 Evaluate side-chains 3609 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 497 poor density : 3112 time to evaluate : 8.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 LEU Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 112 ASP Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 237 ASP Chi-restraints excluded: chain A residue 321 GLN Chi-restraints excluded: chain A residue 339 GLU Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 520 THR Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 757 ASP Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1077 SER Chi-restraints excluded: chain A residue 1080 LEU Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1169 ILE Chi-restraints excluded: chain A residue 1173 ILE Chi-restraints excluded: chain A residue 1194 SER Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1244 VAL Chi-restraints excluded: chain A residue 1251 SER Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 51 GLU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 218 SER Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 295 LEU Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 345 TRP Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 375 ARG Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 ILE Chi-restraints excluded: chain B residue 676 LEU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 200 LEU Chi-restraints excluded: chain C residue 237 GLU Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 447 SER Chi-restraints excluded: chain C residue 541 VAL Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 597 GLU Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 661 THR Chi-restraints excluded: chain C residue 668 LEU Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 711 VAL Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 955 SER Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1125 TYR Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1194 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 99 VAL Chi-restraints excluded: chain D residue 119 CYS Chi-restraints excluded: chain D residue 121 VAL Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 251 SER Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 313 LYS Chi-restraints excluded: chain D residue 329 MET Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 483 VAL Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 504 THR Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 514 ILE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 548 ASP Chi-restraints excluded: chain D residue 581 SER Chi-restraints excluded: chain D residue 634 GLN Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 668 LEU Chi-restraints excluded: chain D residue 688 THR Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 803 THR Chi-restraints excluded: chain D residue 824 CYS Chi-restraints excluded: chain D residue 915 LEU Chi-restraints excluded: chain D residue 946 VAL Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 986 GLN Chi-restraints excluded: chain D residue 999 VAL Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1037 VAL Chi-restraints excluded: chain D residue 1050 ASP Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1153 SER Chi-restraints excluded: chain D residue 1181 THR Chi-restraints excluded: chain D residue 1194 LEU Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain E residue 161 LEU Chi-restraints excluded: chain E residue 170 LEU Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 272 HIS Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 354 THR Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 371 LEU Chi-restraints excluded: chain E residue 400 GLU Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 412 ASP Chi-restraints excluded: chain E residue 416 ILE Chi-restraints excluded: chain E residue 466 THR Chi-restraints excluded: chain E residue 477 SER Chi-restraints excluded: chain E residue 507 THR Chi-restraints excluded: chain E residue 513 GLU Chi-restraints excluded: chain E residue 542 THR Chi-restraints excluded: chain E residue 558 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 727 ARG Chi-restraints excluded: chain E residue 760 SER Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 795 ASP Chi-restraints excluded: chain E residue 800 ILE Chi-restraints excluded: chain E residue 813 VAL Chi-restraints excluded: chain E residue 824 CYS Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 876 ASP Chi-restraints excluded: chain E residue 909 PHE Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 1011 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1047 TYR Chi-restraints excluded: chain E residue 1058 VAL Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1118 CYS Chi-restraints excluded: chain E residue 1176 ASN Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 18 ASP Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 56 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 243 ILE Chi-restraints excluded: chain F residue 291 LEU Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain F residue 483 VAL Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 513 GLU Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 556 SER Chi-restraints excluded: chain F residue 562 SER Chi-restraints excluded: chain F residue 565 LYS Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 606 MET Chi-restraints excluded: chain F residue 607 HIS Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 644 GLU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 869 SER Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 972 MET Chi-restraints excluded: chain F residue 1020 ILE Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1040 ASP Chi-restraints excluded: chain F residue 1050 ASP Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1167 LEU Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain F residue 1194 LEU Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 278 LEU Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 368 ILE Chi-restraints excluded: chain G residue 372 ASP Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 403 ILE Chi-restraints excluded: chain G residue 414 THR Chi-restraints excluded: chain G residue 416 ILE Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 436 LEU Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 613 SER Chi-restraints excluded: chain G residue 638 LEU Chi-restraints excluded: chain G residue 660 SER Chi-restraints excluded: chain G residue 661 THR Chi-restraints excluded: chain G residue 711 VAL Chi-restraints excluded: chain G residue 737 ARG Chi-restraints excluded: chain G residue 741 THR Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 800 ILE Chi-restraints excluded: chain G residue 829 THR Chi-restraints excluded: chain G residue 869 SER Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1040 ASP Chi-restraints excluded: chain G residue 1050 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain H residue 30 THR Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 207 LEU Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 231 MET Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 272 HIS Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 295 SER Chi-restraints excluded: chain H residue 318 THR Chi-restraints excluded: chain H residue 338 GLU Chi-restraints excluded: chain H residue 384 MET Chi-restraints excluded: chain H residue 390 LEU Chi-restraints excluded: chain H residue 462 ILE Chi-restraints excluded: chain H residue 487 VAL Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 521 MET Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 668 LEU Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 750 MET Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 895 SER Chi-restraints excluded: chain H residue 906 ASN Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 920 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 1020 ILE Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1049 SER Chi-restraints excluded: chain H residue 1058 VAL Chi-restraints excluded: chain H residue 1063 VAL Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1194 LEU Chi-restraints excluded: chain H residue 1195 TYR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 LEU Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain I residue 231 MET Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 272 HIS Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 321 VAL Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 403 ILE Chi-restraints excluded: chain I residue 427 LEU Chi-restraints excluded: chain I residue 436 LEU Chi-restraints excluded: chain I residue 518 LEU Chi-restraints excluded: chain I residue 543 THR Chi-restraints excluded: chain I residue 547 GLU Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 702 SER Chi-restraints excluded: chain I residue 734 THR Chi-restraints excluded: chain I residue 741 THR Chi-restraints excluded: chain I residue 761 VAL Chi-restraints excluded: chain I residue 784 LEU Chi-restraints excluded: chain I residue 823 LEU Chi-restraints excluded: chain I residue 831 LEU Chi-restraints excluded: chain I residue 858 VAL Chi-restraints excluded: chain I residue 916 ASP Chi-restraints excluded: chain I residue 945 VAL Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1047 TYR Chi-restraints excluded: chain I residue 1050 ASP Chi-restraints excluded: chain I residue 1094 LEU Chi-restraints excluded: chain I residue 1140 GLU Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 22 VAL Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 212 SER Chi-restraints excluded: chain J residue 220 ILE Chi-restraints excluded: chain J residue 251 SER Chi-restraints excluded: chain J residue 283 ILE Chi-restraints excluded: chain J residue 297 VAL Chi-restraints excluded: chain J residue 440 ILE Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 470 LEU Chi-restraints excluded: chain J residue 472 LEU Chi-restraints excluded: chain J residue 474 GLU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 597 GLU Chi-restraints excluded: chain J residue 606 MET Chi-restraints excluded: chain J residue 644 GLU Chi-restraints excluded: chain J residue 668 LEU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 689 VAL Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 777 ASN Chi-restraints excluded: chain J residue 784 LEU Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 902 MET Chi-restraints excluded: chain J residue 916 ASP Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1021 VAL Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1124 VAL Chi-restraints excluded: chain J residue 1138 THR Chi-restraints excluded: chain J residue 1195 TYR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 316 THR Chi-restraints excluded: chain K residue 321 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 354 THR Chi-restraints excluded: chain K residue 361 SER Chi-restraints excluded: chain K residue 376 LEU Chi-restraints excluded: chain K residue 382 SER Chi-restraints excluded: chain K residue 384 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 419 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 439 THR Chi-restraints excluded: chain K residue 502 GLU Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 542 THR Chi-restraints excluded: chain K residue 581 SER Chi-restraints excluded: chain K residue 583 VAL Chi-restraints excluded: chain K residue 593 LEU Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 681 ASN Chi-restraints excluded: chain K residue 697 MET Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 724 LEU Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 750 MET Chi-restraints excluded: chain K residue 761 VAL Chi-restraints excluded: chain K residue 763 VAL Chi-restraints excluded: chain K residue 783 VAL Chi-restraints excluded: chain K residue 813 VAL Chi-restraints excluded: chain K residue 919 LEU Chi-restraints excluded: chain K residue 939 LEU Chi-restraints excluded: chain K residue 945 VAL Chi-restraints excluded: chain K residue 985 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1092 ILE Chi-restraints excluded: chain K residue 1094 LEU Chi-restraints excluded: chain K residue 1204 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain K residue 1210 VAL Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 119 CYS Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 171 SER Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 269 SER Chi-restraints excluded: chain L residue 287 GLN Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 444 TRP Chi-restraints excluded: chain L residue 486 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 548 ASP Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 662 LEU Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 688 THR Chi-restraints excluded: chain L residue 709 ILE Chi-restraints excluded: chain L residue 716 ASN Chi-restraints excluded: chain L residue 741 THR Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 893 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 1005 VAL Chi-restraints excluded: chain L residue 1010 ASN Chi-restraints excluded: chain L residue 1020 ILE Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1037 VAL Chi-restraints excluded: chain L residue 1044 ASP Chi-restraints excluded: chain L residue 1049 SER Chi-restraints excluded: chain L residue 1050 ASP Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1063 VAL Chi-restraints excluded: chain L residue 1078 LEU Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1140 GLU Chi-restraints excluded: chain L residue 1148 SER Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 1148 optimal weight: 6.9990 chunk 1209 optimal weight: 5.9990 chunk 1103 optimal weight: 7.9990 chunk 1176 optimal weight: 5.9990 chunk 708 optimal weight: 9.9990 chunk 512 optimal weight: 6.9990 chunk 923 optimal weight: 0.8980 chunk 361 optimal weight: 4.9990 chunk 1063 optimal weight: 8.9990 chunk 1112 optimal weight: 5.9990 chunk 1172 optimal weight: 7.9990 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 51 HIS ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 677 ASN A 840 ASN ** A 932 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 433 GLN B 535 GLN ** C 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 418 GLN C 425 ASN ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 418 GLN E 461 ASN ** E 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 804 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 873 GLN ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1150 ASN F 421 ASN ** F 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 830 ASN ** G 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 875 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN G1091 GLN H1123 GLN I 227 GLN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 303 GLN ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 418 GLN I 635 GLN J 303 GLN J 495 ASN J 738 GLN ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 519 GLN ** K 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 973 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8460 moved from start: 0.3952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 103989 Z= 0.245 Angle : 0.648 13.319 142484 Z= 0.310 Chirality : 0.045 0.274 16582 Planarity : 0.005 0.081 18533 Dihedral : 4.709 87.021 14247 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 12.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.25 % Favored : 94.75 % Rotamer: Outliers : 4.92 % Allowed : 19.17 % Favored : 75.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.54 (0.08), residues: 13114 helix: 0.78 (0.08), residues: 4819 sheet: -1.38 (0.14), residues: 1219 loop : -0.96 (0.08), residues: 7076 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.001 TRP F 444 HIS 0.008 0.001 HIS I 804 PHE 0.042 0.002 PHE K1004 TYR 0.025 0.001 TYR K 941 ARG 0.011 0.001 ARG B 655 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3722 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 552 poor density : 3170 time to evaluate : 8.184 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 17 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8834 (mm) REVERT: A 92 ASP cc_start: 0.8324 (t0) cc_final: 0.7927 (t0) REVERT: A 136 SER cc_start: 0.9413 (t) cc_final: 0.9051 (p) REVERT: A 206 TYR cc_start: 0.8638 (m-80) cc_final: 0.8314 (m-80) REVERT: A 290 MET cc_start: 0.8687 (mmm) cc_final: 0.8294 (mmm) REVERT: A 369 ARG cc_start: 0.8556 (mtp85) cc_final: 0.8059 (ttt90) REVERT: A 381 MET cc_start: 0.7747 (tpt) cc_final: 0.7490 (tpt) REVERT: A 402 LYS cc_start: 0.9130 (mmtt) cc_final: 0.8855 (mmtt) REVERT: A 425 GLN cc_start: 0.8280 (mm-40) cc_final: 0.7817 (mm-40) REVERT: A 429 ARG cc_start: 0.8964 (tpt170) cc_final: 0.8652 (tpp-160) REVERT: A 432 TYR cc_start: 0.9012 (t80) cc_final: 0.8770 (t80) REVERT: A 509 MET cc_start: 0.7023 (tpt) cc_final: 0.6467 (tpt) REVERT: A 521 MET cc_start: 0.4551 (ptt) cc_final: 0.3733 (ppp) REVERT: A 553 ASN cc_start: 0.8859 (m-40) cc_final: 0.8397 (m-40) REVERT: A 589 ASN cc_start: 0.8630 (OUTLIER) cc_final: 0.8150 (p0) REVERT: A 612 MET cc_start: 0.8986 (mtp) cc_final: 0.8628 (mtp) REVERT: A 622 ASP cc_start: 0.7293 (t0) cc_final: 0.7075 (t0) REVERT: A 710 ASN cc_start: 0.8921 (m110) cc_final: 0.8290 (m110) REVERT: A 778 ASP cc_start: 0.8657 (OUTLIER) cc_final: 0.8357 (m-30) REVERT: A 789 LYS cc_start: 0.9311 (mttt) cc_final: 0.8953 (mmmm) REVERT: A 937 LEU cc_start: 0.8835 (mt) cc_final: 0.8508 (mm) REVERT: A 959 TYR cc_start: 0.8552 (p90) cc_final: 0.8119 (p90) REVERT: A 961 ARG cc_start: 0.7316 (ttt90) cc_final: 0.6984 (tpt-90) REVERT: A 1000 TYR cc_start: 0.8629 (t80) cc_final: 0.8377 (t80) REVERT: A 1003 GLU cc_start: 0.8080 (mm-30) cc_final: 0.7471 (mm-30) REVERT: A 1047 THR cc_start: 0.9377 (m) cc_final: 0.9157 (p) REVERT: A 1088 GLN cc_start: 0.7867 (mm110) cc_final: 0.7646 (mm110) REVERT: A 1161 MET cc_start: 0.8968 (mmm) cc_final: 0.8074 (mmm) REVERT: A 1210 ASP cc_start: 0.7822 (p0) cc_final: 0.7563 (p0) REVERT: A 1272 ARG cc_start: 0.8522 (mtm110) cc_final: 0.8100 (ttm-80) REVERT: B 21 ASN cc_start: 0.9257 (m-40) cc_final: 0.9045 (m-40) REVERT: B 48 GLN cc_start: 0.8146 (tt0) cc_final: 0.7898 (tt0) REVERT: B 198 LEU cc_start: 0.9559 (pp) cc_final: 0.9343 (pp) REVERT: B 212 ASP cc_start: 0.8038 (t0) cc_final: 0.7574 (t0) REVERT: B 236 ARG cc_start: 0.8524 (ttt-90) cc_final: 0.8289 (ttt-90) REVERT: B 253 LEU cc_start: 0.9222 (mp) cc_final: 0.9005 (mp) REVERT: B 266 ARG cc_start: 0.8352 (mmt-90) cc_final: 0.8028 (mmt-90) REVERT: B 299 GLU cc_start: 0.8223 (tp30) cc_final: 0.7815 (tp30) REVERT: B 328 GLN cc_start: 0.8536 (mp10) cc_final: 0.8272 (mp-120) REVERT: B 348 LEU cc_start: 0.9337 (mm) cc_final: 0.9054 (mm) REVERT: B 379 HIS cc_start: 0.8483 (m90) cc_final: 0.8222 (m-70) REVERT: B 438 ASP cc_start: 0.8762 (t0) cc_final: 0.8525 (t70) REVERT: B 468 ARG cc_start: 0.8781 (ptm-80) cc_final: 0.8384 (ptp90) REVERT: B 564 LEU cc_start: 0.9495 (OUTLIER) cc_final: 0.8935 (tp) REVERT: B 568 CYS cc_start: 0.9278 (m) cc_final: 0.8958 (m) REVERT: B 600 GLU cc_start: 0.8242 (mp0) cc_final: 0.7977 (tm-30) REVERT: B 604 LYS cc_start: 0.8658 (tptt) cc_final: 0.8379 (tptt) REVERT: B 655 ARG cc_start: 0.8509 (mmm-85) cc_final: 0.8212 (mmm-85) REVERT: B 660 VAL cc_start: 0.8280 (t) cc_final: 0.8073 (t) REVERT: B 669 GLU cc_start: 0.7622 (tm-30) cc_final: 0.6677 (tm-30) REVERT: B 688 THR cc_start: 0.8505 (t) cc_final: 0.8143 (t) REVERT: B 707 SER cc_start: 0.9250 (p) cc_final: 0.8608 (m) REVERT: B 708 PHE cc_start: 0.8971 (p90) cc_final: 0.8330 (p90) REVERT: B 713 GLU cc_start: 0.7436 (tp30) cc_final: 0.7042 (tp30) REVERT: C 155 ASN cc_start: 0.8569 (m-40) cc_final: 0.8040 (m-40) REVERT: C 157 ILE cc_start: 0.9289 (OUTLIER) cc_final: 0.9021 (mp) REVERT: C 260 GLU cc_start: 0.7591 (mt-10) cc_final: 0.7352 (mt-10) REVERT: C 299 LEU cc_start: 0.9555 (mm) cc_final: 0.9289 (mm) REVERT: C 429 ASN cc_start: 0.8045 (m-40) cc_final: 0.7693 (m-40) REVERT: C 458 HIS cc_start: 0.8164 (t-90) cc_final: 0.7805 (t-90) REVERT: C 494 THR cc_start: 0.9372 (m) cc_final: 0.9137 (p) REVERT: C 516 ARG cc_start: 0.8116 (ttm-80) cc_final: 0.7906 (tpp-160) REVERT: C 597 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7256 (mt-10) REVERT: C 606 MET cc_start: 0.8471 (mmm) cc_final: 0.7770 (mmm) REVERT: C 702 SER cc_start: 0.9218 (t) cc_final: 0.8928 (m) REVERT: C 972 MET cc_start: 0.7148 (mtt) cc_final: 0.6894 (mtt) REVERT: C 1108 ASN cc_start: 0.8208 (m110) cc_final: 0.7763 (m110) REVERT: C 1155 ASP cc_start: 0.8337 (t70) cc_final: 0.7852 (p0) REVERT: D 95 LYS cc_start: 0.4077 (tptt) cc_final: 0.3602 (tptp) REVERT: D 168 ARG cc_start: 0.8438 (mmt180) cc_final: 0.8102 (tpp80) REVERT: D 196 GLU cc_start: 0.8514 (pt0) cc_final: 0.8002 (pt0) REVERT: D 231 MET cc_start: 0.8220 (tpt) cc_final: 0.7928 (mmm) REVERT: D 373 ARG cc_start: 0.8129 (ptp-170) cc_final: 0.7010 (ptt90) REVERT: D 421 ASN cc_start: 0.8836 (t0) cc_final: 0.8424 (t0) REVERT: D 449 GLU cc_start: 0.6518 (tp30) cc_final: 0.5938 (tp30) REVERT: D 511 ILE cc_start: 0.8991 (mm) cc_final: 0.8751 (tp) REVERT: D 592 LEU cc_start: 0.9196 (mt) cc_final: 0.8936 (mm) REVERT: D 609 THR cc_start: 0.8521 (p) cc_final: 0.8252 (p) REVERT: D 635 GLN cc_start: 0.8809 (tm-30) cc_final: 0.8330 (tm-30) REVERT: D 742 MET cc_start: 0.8810 (mmt) cc_final: 0.8566 (tpp) REVERT: D 799 ASP cc_start: 0.8492 (t0) cc_final: 0.8103 (t0) REVERT: D 837 TYR cc_start: 0.8750 (m-10) cc_final: 0.8115 (m-10) REVERT: D 850 MET cc_start: 0.7689 (ttt) cc_final: 0.7441 (ttt) REVERT: D 900 GLU cc_start: 0.8369 (mm-30) cc_final: 0.8135 (mm-30) REVERT: D 930 ARG cc_start: 0.8512 (mtm180) cc_final: 0.8255 (mtm180) REVERT: D 974 LEU cc_start: 0.9605 (mp) cc_final: 0.9251 (mp) REVERT: D 1060 ARG cc_start: 0.8538 (ttm-80) cc_final: 0.7779 (ttm170) REVERT: D 1198 ASN cc_start: 0.8633 (t0) cc_final: 0.8353 (m-40) REVERT: E 158 ARG cc_start: 0.8215 (ttm-80) cc_final: 0.7857 (ttm-80) REVERT: E 166 ASP cc_start: 0.8584 (t0) cc_final: 0.8084 (t0) REVERT: E 196 GLU cc_start: 0.7625 (mt-10) cc_final: 0.7259 (mt-10) REVERT: E 205 MET cc_start: 0.8800 (ptm) cc_final: 0.8592 (ptm) REVERT: E 224 TRP cc_start: 0.9279 (m100) cc_final: 0.9027 (m100) REVERT: E 275 LYS cc_start: 0.8540 (mtmm) cc_final: 0.8331 (mtpt) REVERT: E 313 LYS cc_start: 0.9272 (mmmm) cc_final: 0.8763 (mtpp) REVERT: E 329 MET cc_start: 0.8341 (mmm) cc_final: 0.7542 (mmm) REVERT: E 350 LEU cc_start: 0.9240 (mt) cc_final: 0.8597 (mp) REVERT: E 386 GLU cc_start: 0.7874 (tm-30) cc_final: 0.7598 (tm-30) REVERT: E 400 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.7055 (mp0) REVERT: E 412 ASP cc_start: 0.8685 (OUTLIER) cc_final: 0.8333 (p0) REVERT: E 489 ASP cc_start: 0.7983 (t0) cc_final: 0.7413 (t0) REVERT: E 530 LYS cc_start: 0.9047 (mtmm) cc_final: 0.8384 (mmtp) REVERT: E 552 ASP cc_start: 0.8727 (p0) cc_final: 0.8331 (p0) REVERT: E 597 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8590 (mm-30) REVERT: E 630 LEU cc_start: 0.9172 (mt) cc_final: 0.8912 (mp) REVERT: E 632 ASN cc_start: 0.8544 (t0) cc_final: 0.8157 (m-40) REVERT: E 647 ARG cc_start: 0.8995 (mtp85) cc_final: 0.8647 (mtp85) REVERT: E 652 GLN cc_start: 0.8496 (mm110) cc_final: 0.8022 (mm110) REVERT: E 795 ASP cc_start: 0.6962 (OUTLIER) cc_final: 0.6203 (t70) REVERT: E 824 CYS cc_start: 0.8570 (OUTLIER) cc_final: 0.8140 (t) REVERT: E 839 LYS cc_start: 0.8834 (ttpt) cc_final: 0.8622 (ttpp) REVERT: E 862 GLU cc_start: 0.8369 (mm-30) cc_final: 0.8078 (mm-30) REVERT: E 907 ASP cc_start: 0.8095 (m-30) cc_final: 0.7830 (m-30) REVERT: E 1019 THR cc_start: 0.9565 (OUTLIER) cc_final: 0.9335 (t) REVERT: E 1096 GLU cc_start: 0.7464 (tt0) cc_final: 0.5921 (tt0) REVERT: E 1108 ASN cc_start: 0.8712 (m110) cc_final: 0.8416 (m-40) REVERT: E 1129 THR cc_start: 0.9455 (m) cc_final: 0.9169 (p) REVERT: E 1140 GLU cc_start: 0.8250 (tt0) cc_final: 0.7952 (tt0) REVERT: E 1160 GLU cc_start: 0.8133 (pm20) cc_final: 0.7803 (pm20) REVERT: F 58 SER cc_start: 0.9299 (t) cc_final: 0.9010 (p) REVERT: F 75 ASP cc_start: 0.8308 (m-30) cc_final: 0.7400 (t0) REVERT: F 77 ASP cc_start: 0.8432 (m-30) cc_final: 0.8127 (m-30) REVERT: F 81 ARG cc_start: 0.8963 (ptp-110) cc_final: 0.8021 (ptt180) REVERT: F 95 LYS cc_start: 0.5725 (tptt) cc_final: 0.5043 (tptp) REVERT: F 168 ARG cc_start: 0.8253 (mmm160) cc_final: 0.7931 (mmt180) REVERT: F 183 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8815 (tt) REVERT: F 260 GLU cc_start: 0.6965 (mm-30) cc_final: 0.6761 (mm-30) REVERT: F 315 SER cc_start: 0.9037 (t) cc_final: 0.8764 (p) REVERT: F 384 MET cc_start: 0.7992 (ptp) cc_final: 0.7754 (ptp) REVERT: F 421 ASN cc_start: 0.8901 (OUTLIER) cc_final: 0.8509 (t0) REVERT: F 500 ILE cc_start: 0.8601 (OUTLIER) cc_final: 0.8357 (pp) REVERT: F 552 ASP cc_start: 0.8482 (p0) cc_final: 0.8259 (p0) REVERT: F 565 LYS cc_start: 0.8806 (OUTLIER) cc_final: 0.8527 (ttpp) REVERT: F 639 LEU cc_start: 0.9701 (OUTLIER) cc_final: 0.9477 (mp) REVERT: F 710 ARG cc_start: 0.8926 (ptm160) cc_final: 0.8698 (ptt90) REVERT: F 742 MET cc_start: 0.8732 (tpp) cc_final: 0.7947 (mpp) REVERT: F 782 ASN cc_start: 0.8786 (m110) cc_final: 0.8557 (m-40) REVERT: F 916 ASP cc_start: 0.7608 (m-30) cc_final: 0.7314 (m-30) REVERT: F 963 GLN cc_start: 0.8902 (tp-100) cc_final: 0.8319 (tp-100) REVERT: F 1012 ARG cc_start: 0.8772 (ptp90) cc_final: 0.8564 (ptp90) REVERT: F 1144 ASP cc_start: 0.7340 (t70) cc_final: 0.7063 (t70) REVERT: F 1154 ILE cc_start: 0.9468 (tp) cc_final: 0.9107 (mt) REVERT: F 1167 LEU cc_start: 0.9466 (OUTLIER) cc_final: 0.9206 (mp) REVERT: F 1186 ASN cc_start: 0.8467 (OUTLIER) cc_final: 0.8161 (p0) REVERT: F 1208 MET cc_start: 0.7968 (mtt) cc_final: 0.7707 (ttm) REVERT: G 205 MET cc_start: 0.9086 (ptm) cc_final: 0.8699 (ptm) REVERT: G 336 ARG cc_start: 0.8173 (ptm160) cc_final: 0.7958 (ptm160) REVERT: G 386 GLU cc_start: 0.8317 (tm-30) cc_final: 0.7191 (tm-30) REVERT: G 403 ILE cc_start: 0.9298 (OUTLIER) cc_final: 0.8869 (mp) REVERT: G 407 ARG cc_start: 0.8795 (mmt180) cc_final: 0.7706 (mtt180) REVERT: G 465 ASN cc_start: 0.7657 (p0) cc_final: 0.7441 (p0) REVERT: G 597 GLU cc_start: 0.8482 (mm-30) cc_final: 0.8023 (mm-30) REVERT: G 614 GLN cc_start: 0.8651 (mm110) cc_final: 0.8404 (mm110) REVERT: G 629 GLN cc_start: 0.8339 (tp40) cc_final: 0.7632 (tp40) REVERT: G 675 MET cc_start: 0.8937 (mtp) cc_final: 0.8585 (mtp) REVERT: G 697 MET cc_start: 0.9131 (tpp) cc_final: 0.8703 (tpp) REVERT: G 713 ASN cc_start: 0.9009 (m-40) cc_final: 0.8688 (m110) REVERT: G 727 ARG cc_start: 0.8851 (ttm110) cc_final: 0.8645 (tpp80) REVERT: G 737 ARG cc_start: 0.8951 (OUTLIER) cc_final: 0.8437 (ttt-90) REVERT: G 738 GLN cc_start: 0.8871 (mt0) cc_final: 0.8510 (mm-40) REVERT: G 776 GLN cc_start: 0.8888 (tp40) cc_final: 0.8221 (tp40) REVERT: G 792 GLN cc_start: 0.8552 (mm-40) cc_final: 0.8220 (mm-40) REVERT: G 795 ASP cc_start: 0.7590 (m-30) cc_final: 0.7303 (m-30) REVERT: G 852 THR cc_start: 0.9130 (m) cc_final: 0.8846 (p) REVERT: G 959 ARG cc_start: 0.8444 (mmt-90) cc_final: 0.7562 (mtm180) REVERT: G 1037 VAL cc_start: 0.9105 (t) cc_final: 0.8859 (m) REVERT: G 1096 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7086 (tt0) REVERT: H 107 LYS cc_start: 0.8171 (tttt) cc_final: 0.7823 (tppt) REVERT: H 158 ARG cc_start: 0.7138 (ptm160) cc_final: 0.6605 (mmm160) REVERT: H 165 ASP cc_start: 0.7887 (t70) cc_final: 0.7292 (t70) REVERT: H 244 VAL cc_start: 0.9042 (t) cc_final: 0.8788 (m) REVERT: H 252 LEU cc_start: 0.9185 (tp) cc_final: 0.8919 (tp) REVERT: H 262 ARG cc_start: 0.8604 (mpt-90) cc_final: 0.8300 (mmt-90) REVERT: H 404 MET cc_start: 0.8472 (ttm) cc_final: 0.8090 (ttt) REVERT: H 552 ASP cc_start: 0.8436 (p0) cc_final: 0.8170 (p0) REVERT: H 782 ASN cc_start: 0.8853 (m110) cc_final: 0.8513 (m110) REVERT: H 886 ASP cc_start: 0.7781 (t70) cc_final: 0.7496 (t70) REVERT: H 906 ASN cc_start: 0.8596 (OUTLIER) cc_final: 0.8264 (m-40) REVERT: H 930 ARG cc_start: 0.8897 (mtm110) cc_final: 0.7861 (mtm-85) REVERT: H 1006 ARG cc_start: 0.8538 (ttt90) cc_final: 0.8147 (ttm-80) REVERT: H 1028 GLU cc_start: 0.5762 (mm-30) cc_final: 0.5045 (mm-30) REVERT: H 1040 ASP cc_start: 0.8283 (p0) cc_final: 0.7932 (p0) REVERT: H 1056 VAL cc_start: 0.8882 (t) cc_final: 0.8608 (p) REVERT: H 1077 GLU cc_start: 0.7884 (mt-10) cc_final: 0.7577 (mt-10) REVERT: H 1085 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9030 (pp) REVERT: H 1096 GLU cc_start: 0.8358 (mt-10) cc_final: 0.7824 (mt-10) REVERT: H 1101 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8129 (mt-10) REVERT: H 1195 TYR cc_start: 0.8951 (OUTLIER) cc_final: 0.8231 (t80) REVERT: H 1198 ASN cc_start: 0.8805 (t0) cc_final: 0.8402 (m-40) REVERT: I 165 ASP cc_start: 0.7018 (t0) cc_final: 0.6326 (t0) REVERT: I 373 ARG cc_start: 0.8090 (ttm-80) cc_final: 0.7295 (ttt-90) REVERT: I 407 ARG cc_start: 0.8627 (mmt180) cc_final: 0.7617 (mtm180) REVERT: I 415 GLN cc_start: 0.8364 (mm-40) cc_final: 0.8088 (mm110) REVERT: I 478 THR cc_start: 0.9060 (m) cc_final: 0.8812 (p) REVERT: I 595 GLN cc_start: 0.9189 (tm-30) cc_final: 0.8959 (tm-30) REVERT: I 597 GLU cc_start: 0.8901 (OUTLIER) cc_final: 0.7650 (mp0) REVERT: I 661 THR cc_start: 0.9603 (m) cc_final: 0.9368 (p) REVERT: I 727 ARG cc_start: 0.8789 (ttm-80) cc_final: 0.8517 (ttm-80) REVERT: I 750 MET cc_start: 0.8985 (mtm) cc_final: 0.8783 (mtp) REVERT: I 792 GLN cc_start: 0.8181 (mm-40) cc_final: 0.7863 (mp10) REVERT: I 795 ASP cc_start: 0.8148 (m-30) cc_final: 0.7622 (m-30) REVERT: I 959 ARG cc_start: 0.8879 (mmt-90) cc_final: 0.7970 (mtt180) REVERT: I 969 MET cc_start: 0.8093 (mmm) cc_final: 0.7752 (mmm) REVERT: I 972 MET cc_start: 0.8648 (mtp) cc_final: 0.8390 (mtp) REVERT: I 1036 ASN cc_start: 0.8834 (t0) cc_final: 0.8405 (t0) REVERT: I 1047 TYR cc_start: 0.9306 (OUTLIER) cc_final: 0.7954 (t80) REVERT: I 1108 ASN cc_start: 0.8381 (t0) cc_final: 0.8175 (t0) REVERT: I 1186 ASN cc_start: 0.8773 (m-40) cc_final: 0.8324 (m-40) REVERT: I 1189 THR cc_start: 0.8903 (m) cc_final: 0.8657 (p) REVERT: I 1195 TYR cc_start: 0.8712 (m-80) cc_final: 0.8507 (m-10) REVERT: J 58 SER cc_start: 0.8437 (t) cc_final: 0.8107 (p) REVERT: J 106 MET cc_start: 0.6674 (ttp) cc_final: 0.6414 (ttm) REVERT: J 252 LEU cc_start: 0.8939 (tp) cc_final: 0.8545 (tp) REVERT: J 283 ILE cc_start: 0.8878 (OUTLIER) cc_final: 0.8601 (tt) REVERT: J 300 MET cc_start: 0.9147 (tmm) cc_final: 0.8864 (ttp) REVERT: J 386 GLU cc_start: 0.8352 (mm-30) cc_final: 0.8113 (mm-30) REVERT: J 404 MET cc_start: 0.7885 (ttt) cc_final: 0.7538 (ttp) REVERT: J 422 GLU cc_start: 0.8291 (mt-10) cc_final: 0.7931 (mt-10) REVERT: J 449 GLU cc_start: 0.6138 (tp30) cc_final: 0.5811 (tp30) REVERT: J 459 LEU cc_start: 0.9482 (OUTLIER) cc_final: 0.9109 (mp) REVERT: J 491 THR cc_start: 0.8646 (p) cc_final: 0.8258 (p) REVERT: J 530 LYS cc_start: 0.8979 (ttmt) cc_final: 0.8768 (mtmt) REVERT: J 563 MET cc_start: 0.9214 (ttp) cc_final: 0.8956 (tmm) REVERT: J 814 ASP cc_start: 0.8584 (t0) cc_final: 0.8349 (t0) REVERT: J 862 GLU cc_start: 0.8588 (mm-30) cc_final: 0.7216 (mm-30) REVERT: J 957 ILE cc_start: 0.9400 (mt) cc_final: 0.8799 (mt) REVERT: J 1019 THR cc_start: 0.9337 (m) cc_final: 0.8565 (p) REVERT: J 1102 GLU cc_start: 0.8297 (tp30) cc_final: 0.8059 (tp30) REVERT: J 1140 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7766 (mm-30) REVERT: J 1195 TYR cc_start: 0.8381 (OUTLIER) cc_final: 0.7923 (t80) REVERT: J 1198 ASN cc_start: 0.8645 (t0) cc_final: 0.8132 (m-40) REVERT: J 1205 ASP cc_start: 0.7523 (p0) cc_final: 0.7206 (p0) REVERT: K 155 ASN cc_start: 0.9033 (t0) cc_final: 0.8802 (t0) REVERT: K 329 MET cc_start: 0.8451 (mmt) cc_final: 0.7845 (mmt) REVERT: K 366 ASP cc_start: 0.8531 (p0) cc_final: 0.8237 (p0) REVERT: K 384 MET cc_start: 0.8578 (OUTLIER) cc_final: 0.8229 (ttp) REVERT: K 403 ILE cc_start: 0.9452 (OUTLIER) cc_final: 0.9231 (mp) REVERT: K 487 VAL cc_start: 0.9377 (t) cc_final: 0.8954 (m) REVERT: K 513 GLU cc_start: 0.8350 (mm-30) cc_final: 0.7279 (mm-30) REVERT: K 516 ARG cc_start: 0.8748 (ttp-170) cc_final: 0.7672 (ttp-110) REVERT: K 544 VAL cc_start: 0.8892 (t) cc_final: 0.8468 (m) REVERT: K 557 ILE cc_start: 0.9376 (tp) cc_final: 0.9163 (tp) REVERT: K 563 MET cc_start: 0.8922 (ttp) cc_final: 0.8596 (ttp) REVERT: K 566 CYS cc_start: 0.8997 (t) cc_final: 0.8584 (t) REVERT: K 597 GLU cc_start: 0.8334 (mm-30) cc_final: 0.7908 (mm-30) REVERT: K 632 ASN cc_start: 0.8713 (t0) cc_final: 0.8022 (m-40) REVERT: K 783 VAL cc_start: 0.9535 (OUTLIER) cc_final: 0.9259 (p) REVERT: K 839 LYS cc_start: 0.8998 (ttpp) cc_final: 0.8707 (ttpt) REVERT: K 861 ARG cc_start: 0.8883 (ttp80) cc_final: 0.8416 (ttp80) REVERT: K 1078 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8523 (pp) REVERT: K 1176 ASN cc_start: 0.8917 (m-40) cc_final: 0.8682 (m110) REVERT: K 1189 THR cc_start: 0.9130 (m) cc_final: 0.8763 (p) REVERT: L 18 ASP cc_start: 0.8701 (t0) cc_final: 0.8382 (m-30) REVERT: L 94 THR cc_start: 0.8670 (m) cc_final: 0.8182 (p) REVERT: L 109 THR cc_start: 0.8502 (m) cc_final: 0.8040 (p) REVERT: L 129 MET cc_start: -0.3549 (OUTLIER) cc_final: -0.3764 (mtt) REVERT: L 168 ARG cc_start: 0.8239 (ttm170) cc_final: 0.7831 (ttm110) REVERT: L 185 SER cc_start: 0.9144 (t) cc_final: 0.8808 (m) REVERT: L 192 GLU cc_start: 0.8361 (tt0) cc_final: 0.7825 (tt0) REVERT: L 217 LYS cc_start: 0.8435 (mmmm) cc_final: 0.8108 (mmmm) REVERT: L 246 MET cc_start: 0.8433 (ptp) cc_final: 0.7940 (ptp) REVERT: L 260 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6656 (mm-30) REVERT: L 287 GLN cc_start: 0.9144 (OUTLIER) cc_final: 0.8894 (pt0) REVERT: L 373 ARG cc_start: 0.2690 (mtm180) cc_final: 0.1875 (mtm180) REVERT: L 388 MET cc_start: 0.8967 (mtp) cc_final: 0.8382 (ttm) REVERT: L 422 GLU cc_start: 0.8169 (mt-10) cc_final: 0.7738 (mt-10) REVERT: L 439 THR cc_start: 0.8528 (p) cc_final: 0.8322 (p) REVERT: L 481 ARG cc_start: 0.8497 (mtp85) cc_final: 0.8238 (ttm-80) REVERT: L 489 ASP cc_start: 0.8439 (t0) cc_final: 0.7987 (t0) REVERT: L 635 GLN cc_start: 0.8414 (tm-30) cc_final: 0.7978 (tm-30) REVERT: L 715 VAL cc_start: 0.9546 (t) cc_final: 0.9287 (p) REVERT: L 741 THR cc_start: 0.9014 (OUTLIER) cc_final: 0.8797 (t) REVERT: L 814 ASP cc_start: 0.8380 (t0) cc_final: 0.7914 (t0) REVERT: L 851 PHE cc_start: 0.8907 (m-10) cc_final: 0.8630 (m-80) REVERT: L 862 GLU cc_start: 0.9057 (mm-30) cc_final: 0.8765 (tp30) REVERT: L 930 ARG cc_start: 0.8994 (mtm180) cc_final: 0.8557 (mtm110) REVERT: L 1100 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8714 (tt) REVERT: L 1174 ASP cc_start: 0.8987 (t0) cc_final: 0.8714 (t70) REVERT: L 1181 THR cc_start: 0.9280 (m) cc_final: 0.8967 (p) outliers start: 552 outliers final: 471 residues processed: 3396 average time/residue: 0.8590 time to fit residues: 5149.0502 Evaluate side-chains 3600 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 507 poor density : 3093 time to evaluate : 8.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 LEU Chi-restraints excluded: chain A residue 44 LEU Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 76 VAL Chi-restraints excluded: chain A residue 112 ASP Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 321 GLN Chi-restraints excluded: chain A residue 339 GLU Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 408 SER Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 677 ASN Chi-restraints excluded: chain A residue 755 SER Chi-restraints excluded: chain A residue 757 ASP Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 778 ASP Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1077 SER Chi-restraints excluded: chain A residue 1080 LEU Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1162 SER Chi-restraints excluded: chain A residue 1169 ILE Chi-restraints excluded: chain A residue 1173 ILE Chi-restraints excluded: chain A residue 1181 VAL Chi-restraints excluded: chain A residue 1186 VAL Chi-restraints excluded: chain A residue 1194 SER Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1244 VAL Chi-restraints excluded: chain A residue 1251 SER Chi-restraints excluded: chain A residue 1255 GLU Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 51 GLU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain B residue 218 SER Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 345 TRP Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 ILE Chi-restraints excluded: chain B residue 676 LEU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 200 LEU Chi-restraints excluded: chain C residue 237 GLU Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 316 THR Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 354 THR Chi-restraints excluded: chain C residue 384 MET Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 447 SER Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 597 GLU Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 661 THR Chi-restraints excluded: chain C residue 668 LEU Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 711 VAL Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 895 SER Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 955 SER Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1125 TYR Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1194 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 99 VAL Chi-restraints excluded: chain D residue 119 CYS Chi-restraints excluded: chain D residue 121 VAL Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 260 GLU Chi-restraints excluded: chain D residue 313 LYS Chi-restraints excluded: chain D residue 329 MET Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 483 VAL Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 504 THR Chi-restraints excluded: chain D residue 507 THR Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 514 ILE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 548 ASP Chi-restraints excluded: chain D residue 581 SER Chi-restraints excluded: chain D residue 620 VAL Chi-restraints excluded: chain D residue 634 GLN Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 668 LEU Chi-restraints excluded: chain D residue 688 THR Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 803 THR Chi-restraints excluded: chain D residue 824 CYS Chi-restraints excluded: chain D residue 915 LEU Chi-restraints excluded: chain D residue 946 VAL Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 986 GLN Chi-restraints excluded: chain D residue 999 VAL Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1037 VAL Chi-restraints excluded: chain D residue 1050 ASP Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1153 SER Chi-restraints excluded: chain D residue 1194 LEU Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain E residue 161 LEU Chi-restraints excluded: chain E residue 170 LEU Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 272 HIS Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 354 THR Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 400 GLU Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 412 ASP Chi-restraints excluded: chain E residue 416 ILE Chi-restraints excluded: chain E residue 466 THR Chi-restraints excluded: chain E residue 477 SER Chi-restraints excluded: chain E residue 513 GLU Chi-restraints excluded: chain E residue 542 THR Chi-restraints excluded: chain E residue 558 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 727 ARG Chi-restraints excluded: chain E residue 760 SER Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 795 ASP Chi-restraints excluded: chain E residue 800 ILE Chi-restraints excluded: chain E residue 813 VAL Chi-restraints excluded: chain E residue 824 CYS Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 876 ASP Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 987 THR Chi-restraints excluded: chain E residue 1011 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1020 ILE Chi-restraints excluded: chain E residue 1047 TYR Chi-restraints excluded: chain E residue 1058 VAL Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1118 CYS Chi-restraints excluded: chain E residue 1176 ASN Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 18 ASP Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 56 SER Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 165 ASP Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 243 ILE Chi-restraints excluded: chain F residue 291 LEU Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 421 ASN Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain F residue 483 VAL Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 513 GLU Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 556 SER Chi-restraints excluded: chain F residue 562 SER Chi-restraints excluded: chain F residue 565 LYS Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 606 MET Chi-restraints excluded: chain F residue 607 HIS Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 644 GLU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 702 SER Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 869 SER Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 972 MET Chi-restraints excluded: chain F residue 1020 ILE Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1040 ASP Chi-restraints excluded: chain F residue 1050 ASP Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1167 LEU Chi-restraints excluded: chain F residue 1186 ASN Chi-restraints excluded: chain F residue 1194 LEU Chi-restraints excluded: chain F residue 1200 THR Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 278 LEU Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 368 ILE Chi-restraints excluded: chain G residue 372 ASP Chi-restraints excluded: chain G residue 403 ILE Chi-restraints excluded: chain G residue 414 THR Chi-restraints excluded: chain G residue 416 ILE Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 436 LEU Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 513 GLU Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 613 SER Chi-restraints excluded: chain G residue 638 LEU Chi-restraints excluded: chain G residue 660 SER Chi-restraints excluded: chain G residue 661 THR Chi-restraints excluded: chain G residue 711 VAL Chi-restraints excluded: chain G residue 737 ARG Chi-restraints excluded: chain G residue 741 THR Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 829 THR Chi-restraints excluded: chain G residue 869 SER Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1040 ASP Chi-restraints excluded: chain G residue 1050 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain G residue 1183 ASP Chi-restraints excluded: chain H residue 30 THR Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 207 LEU Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 231 MET Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 272 HIS Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 295 SER Chi-restraints excluded: chain H residue 318 THR Chi-restraints excluded: chain H residue 338 GLU Chi-restraints excluded: chain H residue 384 MET Chi-restraints excluded: chain H residue 390 LEU Chi-restraints excluded: chain H residue 403 ILE Chi-restraints excluded: chain H residue 462 ILE Chi-restraints excluded: chain H residue 487 VAL Chi-restraints excluded: chain H residue 497 ILE Chi-restraints excluded: chain H residue 521 MET Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 548 ASP Chi-restraints excluded: chain H residue 569 LEU Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 644 GLU Chi-restraints excluded: chain H residue 668 LEU Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 895 SER Chi-restraints excluded: chain H residue 906 ASN Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 920 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 999 VAL Chi-restraints excluded: chain H residue 1020 ILE Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1049 SER Chi-restraints excluded: chain H residue 1058 VAL Chi-restraints excluded: chain H residue 1063 VAL Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1144 ASP Chi-restraints excluded: chain H residue 1194 LEU Chi-restraints excluded: chain H residue 1195 TYR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 LEU Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain I residue 231 MET Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 272 HIS Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 321 VAL Chi-restraints excluded: chain I residue 350 LEU Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 403 ILE Chi-restraints excluded: chain I residue 436 LEU Chi-restraints excluded: chain I residue 518 LEU Chi-restraints excluded: chain I residue 543 THR Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 702 SER Chi-restraints excluded: chain I residue 734 THR Chi-restraints excluded: chain I residue 741 THR Chi-restraints excluded: chain I residue 784 LEU Chi-restraints excluded: chain I residue 831 LEU Chi-restraints excluded: chain I residue 858 VAL Chi-restraints excluded: chain I residue 940 GLN Chi-restraints excluded: chain I residue 945 VAL Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1047 TYR Chi-restraints excluded: chain I residue 1050 ASP Chi-restraints excluded: chain I residue 1094 LEU Chi-restraints excluded: chain I residue 1140 GLU Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 22 VAL Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 212 SER Chi-restraints excluded: chain J residue 251 SER Chi-restraints excluded: chain J residue 283 ILE Chi-restraints excluded: chain J residue 297 VAL Chi-restraints excluded: chain J residue 440 ILE Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 470 LEU Chi-restraints excluded: chain J residue 474 GLU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 597 GLU Chi-restraints excluded: chain J residue 606 MET Chi-restraints excluded: chain J residue 644 GLU Chi-restraints excluded: chain J residue 668 LEU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 689 VAL Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 777 ASN Chi-restraints excluded: chain J residue 784 LEU Chi-restraints excluded: chain J residue 798 VAL Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 902 MET Chi-restraints excluded: chain J residue 916 ASP Chi-restraints excluded: chain J residue 921 ASP Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1021 VAL Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1124 VAL Chi-restraints excluded: chain J residue 1138 THR Chi-restraints excluded: chain J residue 1181 THR Chi-restraints excluded: chain J residue 1195 TYR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 263 LEU Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 316 THR Chi-restraints excluded: chain K residue 321 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 354 THR Chi-restraints excluded: chain K residue 361 SER Chi-restraints excluded: chain K residue 376 LEU Chi-restraints excluded: chain K residue 384 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 419 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 439 THR Chi-restraints excluded: chain K residue 502 GLU Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 581 SER Chi-restraints excluded: chain K residue 583 VAL Chi-restraints excluded: chain K residue 593 LEU Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 681 ASN Chi-restraints excluded: chain K residue 697 MET Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 750 MET Chi-restraints excluded: chain K residue 761 VAL Chi-restraints excluded: chain K residue 763 VAL Chi-restraints excluded: chain K residue 783 VAL Chi-restraints excluded: chain K residue 813 VAL Chi-restraints excluded: chain K residue 919 LEU Chi-restraints excluded: chain K residue 939 LEU Chi-restraints excluded: chain K residue 945 VAL Chi-restraints excluded: chain K residue 985 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1094 LEU Chi-restraints excluded: chain K residue 1128 ILE Chi-restraints excluded: chain K residue 1204 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain K residue 1210 VAL Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 119 CYS Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 171 SER Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 269 SER Chi-restraints excluded: chain L residue 287 GLN Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 404 MET Chi-restraints excluded: chain L residue 472 LEU Chi-restraints excluded: chain L residue 486 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 548 ASP Chi-restraints excluded: chain L residue 592 LEU Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 599 ILE Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 662 LEU Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 688 THR Chi-restraints excluded: chain L residue 709 ILE Chi-restraints excluded: chain L residue 716 ASN Chi-restraints excluded: chain L residue 741 THR Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 893 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 1010 ASN Chi-restraints excluded: chain L residue 1020 ILE Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1037 VAL Chi-restraints excluded: chain L residue 1044 ASP Chi-restraints excluded: chain L residue 1049 SER Chi-restraints excluded: chain L residue 1050 ASP Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1063 VAL Chi-restraints excluded: chain L residue 1078 LEU Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1140 GLU Chi-restraints excluded: chain L residue 1148 SER Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 772 optimal weight: 0.8980 chunk 1244 optimal weight: 7.9990 chunk 759 optimal weight: 20.0000 chunk 590 optimal weight: 5.9990 chunk 864 optimal weight: 2.9990 chunk 1305 optimal weight: 20.0000 chunk 1201 optimal weight: 4.9990 chunk 1039 optimal weight: 8.9990 chunk 107 optimal weight: 0.9990 chunk 802 optimal weight: 7.9990 chunk 637 optimal weight: 9.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 677 ASN A 840 ASN A 932 HIS A1179 GLN ** C 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 418 GLN C 425 ASN ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 673 ASN ** E 804 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 830 ASN ** G 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 555 GLN ** G 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 875 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN ** G1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 140 HIS I 227 GLN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 418 GLN I 635 GLN J 425 ASN J 738 GLN K 645 HIS K 649 ASN ** K 906 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8444 moved from start: 0.4027 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 103989 Z= 0.204 Angle : 0.654 13.582 142484 Z= 0.309 Chirality : 0.045 0.338 16582 Planarity : 0.005 0.089 18533 Dihedral : 4.664 87.190 14247 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 12.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.13 % Favored : 94.87 % Rotamer: Outliers : 4.47 % Allowed : 19.83 % Favored : 75.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.08), residues: 13114 helix: 0.82 (0.08), residues: 4829 sheet: -1.34 (0.14), residues: 1257 loop : -0.92 (0.08), residues: 7028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP F 444 HIS 0.008 0.001 HIS I 804 PHE 0.040 0.001 PHE K1004 TYR 0.035 0.001 TYR H 941 ARG 0.010 0.000 ARG D 516 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26228 Ramachandran restraints generated. 13114 Oldfield, 0 Emsley, 13114 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3707 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 501 poor density : 3206 time to evaluate : 8.285 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 17 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8818 (mm) REVERT: A 51 HIS cc_start: 0.7612 (m90) cc_final: 0.7394 (m-70) REVERT: A 92 ASP cc_start: 0.8312 (t0) cc_final: 0.7885 (t0) REVERT: A 136 SER cc_start: 0.9427 (t) cc_final: 0.9074 (p) REVERT: A 206 TYR cc_start: 0.8636 (m-80) cc_final: 0.8323 (m-80) REVERT: A 290 MET cc_start: 0.8682 (mmm) cc_final: 0.8313 (mmm) REVERT: A 369 ARG cc_start: 0.8544 (mtp85) cc_final: 0.8057 (ttt90) REVERT: A 381 MET cc_start: 0.7709 (tpt) cc_final: 0.7467 (tpt) REVERT: A 402 LYS cc_start: 0.9163 (mmtt) cc_final: 0.8896 (mmtt) REVERT: A 425 GLN cc_start: 0.8343 (mm-40) cc_final: 0.7828 (mm-40) REVERT: A 429 ARG cc_start: 0.8938 (tpt170) cc_final: 0.8640 (tpp-160) REVERT: A 509 MET cc_start: 0.7015 (tpt) cc_final: 0.6447 (tpt) REVERT: A 521 MET cc_start: 0.4505 (ptt) cc_final: 0.3693 (ppp) REVERT: A 553 ASN cc_start: 0.8826 (m-40) cc_final: 0.8320 (m-40) REVERT: A 589 ASN cc_start: 0.8676 (OUTLIER) cc_final: 0.8231 (p0) REVERT: A 612 MET cc_start: 0.8974 (mtp) cc_final: 0.8612 (mtp) REVERT: A 617 GLU cc_start: 0.8219 (tm-30) cc_final: 0.7982 (tm-30) REVERT: A 622 ASP cc_start: 0.7235 (t0) cc_final: 0.6869 (t0) REVERT: A 701 ASN cc_start: 0.8964 (t0) cc_final: 0.8752 (t0) REVERT: A 710 ASN cc_start: 0.8840 (m110) cc_final: 0.8223 (m110) REVERT: A 778 ASP cc_start: 0.8636 (OUTLIER) cc_final: 0.8347 (m-30) REVERT: A 789 LYS cc_start: 0.9304 (mttt) cc_final: 0.8917 (mmmm) REVERT: A 937 LEU cc_start: 0.8842 (mt) cc_final: 0.8440 (mm) REVERT: A 959 TYR cc_start: 0.8551 (p90) cc_final: 0.8124 (p90) REVERT: A 961 ARG cc_start: 0.7134 (ttt90) cc_final: 0.6823 (tpt-90) REVERT: A 996 MET cc_start: 0.8700 (tpp) cc_final: 0.7770 (mpp) REVERT: A 1000 TYR cc_start: 0.8629 (t80) cc_final: 0.8382 (t80) REVERT: A 1003 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7482 (mm-30) REVERT: A 1047 THR cc_start: 0.9383 (m) cc_final: 0.9160 (p) REVERT: A 1161 MET cc_start: 0.8958 (mmm) cc_final: 0.8083 (mmm) REVERT: A 1210 ASP cc_start: 0.7797 (p0) cc_final: 0.7543 (p0) REVERT: A 1272 ARG cc_start: 0.8507 (mtm110) cc_final: 0.8082 (ttm-80) REVERT: B 21 ASN cc_start: 0.9255 (m-40) cc_final: 0.9021 (m-40) REVERT: B 48 GLN cc_start: 0.8135 (tt0) cc_final: 0.7894 (tt0) REVERT: B 192 GLU cc_start: 0.7705 (tp30) cc_final: 0.7344 (tp30) REVERT: B 193 PHE cc_start: 0.8887 (m-10) cc_final: 0.8368 (m-10) REVERT: B 198 LEU cc_start: 0.9556 (pp) cc_final: 0.9347 (pp) REVERT: B 212 ASP cc_start: 0.8074 (t0) cc_final: 0.7601 (t0) REVERT: B 253 LEU cc_start: 0.8914 (mp) cc_final: 0.8661 (mp) REVERT: B 266 ARG cc_start: 0.8387 (mmt-90) cc_final: 0.8072 (mmt-90) REVERT: B 299 GLU cc_start: 0.8190 (tp30) cc_final: 0.7783 (tp30) REVERT: B 328 GLN cc_start: 0.8509 (mp10) cc_final: 0.8254 (mp-120) REVERT: B 348 LEU cc_start: 0.9315 (mm) cc_final: 0.9056 (mm) REVERT: B 379 HIS cc_start: 0.8485 (m90) cc_final: 0.8230 (m-70) REVERT: B 438 ASP cc_start: 0.8746 (t0) cc_final: 0.8211 (t70) REVERT: B 468 ARG cc_start: 0.8789 (ptm-80) cc_final: 0.8383 (ptp90) REVERT: B 496 TYR cc_start: 0.9185 (t80) cc_final: 0.8938 (t80) REVERT: B 564 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.8922 (tp) REVERT: B 568 CYS cc_start: 0.9277 (m) cc_final: 0.8958 (m) REVERT: B 604 LYS cc_start: 0.8692 (tptt) cc_final: 0.8406 (tptt) REVERT: B 617 ARG cc_start: 0.8356 (mtt180) cc_final: 0.8143 (mtt-85) REVERT: B 660 VAL cc_start: 0.8402 (t) cc_final: 0.8197 (t) REVERT: B 669 GLU cc_start: 0.7622 (tm-30) cc_final: 0.6652 (tm-30) REVERT: B 688 THR cc_start: 0.8484 (t) cc_final: 0.8126 (t) REVERT: B 707 SER cc_start: 0.9256 (p) cc_final: 0.8636 (m) REVERT: B 708 PHE cc_start: 0.8958 (p90) cc_final: 0.8316 (p90) REVERT: B 713 GLU cc_start: 0.7402 (tp30) cc_final: 0.7022 (tp30) REVERT: C 155 ASN cc_start: 0.8572 (m-40) cc_final: 0.8044 (m-40) REVERT: C 157 ILE cc_start: 0.9291 (OUTLIER) cc_final: 0.9024 (mp) REVERT: C 260 GLU cc_start: 0.7579 (mt-10) cc_final: 0.7327 (mt-10) REVERT: C 299 LEU cc_start: 0.9539 (mm) cc_final: 0.9272 (mm) REVERT: C 386 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7272 (tm-30) REVERT: C 429 ASN cc_start: 0.8049 (m-40) cc_final: 0.7636 (m-40) REVERT: C 494 THR cc_start: 0.9357 (m) cc_final: 0.9140 (p) REVERT: C 513 GLU cc_start: 0.8355 (tp30) cc_final: 0.8053 (tp30) REVERT: C 516 ARG cc_start: 0.8123 (ttm-80) cc_final: 0.7788 (tpp-160) REVERT: C 597 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7335 (mt-10) REVERT: C 606 MET cc_start: 0.8443 (mmm) cc_final: 0.7752 (mmm) REVERT: C 630 LEU cc_start: 0.9443 (mt) cc_final: 0.9238 (mt) REVERT: C 702 SER cc_start: 0.9234 (t) cc_final: 0.8953 (m) REVERT: C 784 LEU cc_start: 0.9292 (mt) cc_final: 0.8852 (mt) REVERT: C 907 ASP cc_start: 0.8929 (m-30) cc_final: 0.8438 (m-30) REVERT: C 972 MET cc_start: 0.7176 (mtt) cc_final: 0.6919 (mtt) REVERT: C 1066 MET cc_start: 0.8368 (tpp) cc_final: 0.8004 (mmm) REVERT: C 1108 ASN cc_start: 0.8155 (m110) cc_final: 0.7693 (m110) REVERT: C 1155 ASP cc_start: 0.8313 (t70) cc_final: 0.7850 (p0) REVERT: D 95 LYS cc_start: 0.4082 (tptt) cc_final: 0.3092 (tptp) REVERT: D 168 ARG cc_start: 0.8428 (mmt180) cc_final: 0.8200 (tpp80) REVERT: D 196 GLU cc_start: 0.8497 (pt0) cc_final: 0.7980 (pt0) REVERT: D 208 ASP cc_start: 0.8863 (p0) cc_final: 0.8611 (p0) REVERT: D 231 MET cc_start: 0.8258 (tpt) cc_final: 0.7985 (mmm) REVERT: D 295 SER cc_start: 0.9517 (t) cc_final: 0.9311 (m) REVERT: D 373 ARG cc_start: 0.8132 (ptp-170) cc_final: 0.7002 (ptt90) REVERT: D 389 GLU cc_start: 0.8246 (pt0) cc_final: 0.7854 (pt0) REVERT: D 421 ASN cc_start: 0.8836 (t0) cc_final: 0.8470 (t0) REVERT: D 449 GLU cc_start: 0.6470 (tp30) cc_final: 0.5968 (tp30) REVERT: D 458 HIS cc_start: 0.8450 (m90) cc_final: 0.8231 (m170) REVERT: D 592 LEU cc_start: 0.9177 (mt) cc_final: 0.8913 (mt) REVERT: D 609 THR cc_start: 0.8497 (p) cc_final: 0.8224 (p) REVERT: D 635 GLN cc_start: 0.8831 (tm-30) cc_final: 0.8391 (tm-30) REVERT: D 799 ASP cc_start: 0.8484 (t0) cc_final: 0.8098 (t0) REVERT: D 801 ARG cc_start: 0.8630 (mtm-85) cc_final: 0.8417 (mtt-85) REVERT: D 837 TYR cc_start: 0.8727 (m-10) cc_final: 0.8115 (m-10) REVERT: D 900 GLU cc_start: 0.8323 (mm-30) cc_final: 0.8102 (mm-30) REVERT: D 974 LEU cc_start: 0.9593 (mp) cc_final: 0.9244 (mp) REVERT: D 996 MET cc_start: 0.8715 (mmp) cc_final: 0.8226 (mmm) REVERT: D 1060 ARG cc_start: 0.8499 (ttm-80) cc_final: 0.7773 (ttm170) REVERT: D 1096 GLU cc_start: 0.8609 (mm-30) cc_final: 0.7596 (mp0) REVERT: D 1198 ASN cc_start: 0.8619 (t0) cc_final: 0.8347 (m-40) REVERT: E 158 ARG cc_start: 0.8196 (ttm-80) cc_final: 0.7814 (ttm-80) REVERT: E 166 ASP cc_start: 0.8560 (t0) cc_final: 0.8065 (t0) REVERT: E 205 MET cc_start: 0.8764 (ptm) cc_final: 0.8556 (ptp) REVERT: E 224 TRP cc_start: 0.9285 (m100) cc_final: 0.9029 (m100) REVERT: E 275 LYS cc_start: 0.8519 (mtmm) cc_final: 0.8302 (mtpt) REVERT: E 329 MET cc_start: 0.8336 (mmm) cc_final: 0.7542 (mmm) REVERT: E 386 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7584 (tm-30) REVERT: E 400 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7069 (mp0) REVERT: E 489 ASP cc_start: 0.7989 (t0) cc_final: 0.7440 (t0) REVERT: E 491 THR cc_start: 0.8847 (p) cc_final: 0.8227 (p) REVERT: E 530 LYS cc_start: 0.9022 (mtmm) cc_final: 0.8360 (mmtp) REVERT: E 552 ASP cc_start: 0.8586 (p0) cc_final: 0.8214 (p0) REVERT: E 630 LEU cc_start: 0.9164 (mt) cc_final: 0.8913 (mp) REVERT: E 632 ASN cc_start: 0.8541 (t0) cc_final: 0.8159 (m-40) REVERT: E 647 ARG cc_start: 0.8992 (mtp85) cc_final: 0.8626 (mtp85) REVERT: E 652 GLN cc_start: 0.8470 (mm110) cc_final: 0.8223 (mm-40) REVERT: E 795 ASP cc_start: 0.6928 (OUTLIER) cc_final: 0.6173 (t70) REVERT: E 824 CYS cc_start: 0.8489 (OUTLIER) cc_final: 0.8088 (t) REVERT: E 839 LYS cc_start: 0.8869 (ttpt) cc_final: 0.8639 (ttpp) REVERT: E 862 GLU cc_start: 0.8343 (mm-30) cc_final: 0.8055 (mm-30) REVERT: E 907 ASP cc_start: 0.8104 (m-30) cc_final: 0.7838 (m-30) REVERT: E 1019 THR cc_start: 0.9576 (OUTLIER) cc_final: 0.9353 (t) REVERT: E 1096 GLU cc_start: 0.7364 (tt0) cc_final: 0.5847 (tt0) REVERT: E 1108 ASN cc_start: 0.8687 (m110) cc_final: 0.8397 (m-40) REVERT: E 1129 THR cc_start: 0.9382 (m) cc_final: 0.9121 (p) REVERT: E 1160 GLU cc_start: 0.8103 (pm20) cc_final: 0.7774 (pm20) REVERT: E 1198 ASN cc_start: 0.9131 (t0) cc_final: 0.8793 (t0) REVERT: F 58 SER cc_start: 0.9268 (t) cc_final: 0.8994 (p) REVERT: F 75 ASP cc_start: 0.8357 (m-30) cc_final: 0.7435 (t0) REVERT: F 77 ASP cc_start: 0.8406 (m-30) cc_final: 0.8115 (m-30) REVERT: F 81 ARG cc_start: 0.8951 (ptp-110) cc_final: 0.7998 (ptt180) REVERT: F 95 LYS cc_start: 0.5551 (tptt) cc_final: 0.4949 (tptp) REVERT: F 168 ARG cc_start: 0.8246 (mmm160) cc_final: 0.7948 (mmt180) REVERT: F 183 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8809 (tt) REVERT: F 206 LEU cc_start: 0.9266 (mp) cc_final: 0.8952 (mp) REVERT: F 260 GLU cc_start: 0.6929 (mm-30) cc_final: 0.6713 (mm-30) REVERT: F 285 ASN cc_start: 0.8772 (t0) cc_final: 0.8561 (t0) REVERT: F 315 SER cc_start: 0.9029 (t) cc_final: 0.8759 (p) REVERT: F 384 MET cc_start: 0.7942 (ptp) cc_final: 0.7719 (ptp) REVERT: F 404 MET cc_start: 0.8984 (ttm) cc_final: 0.8465 (ttm) REVERT: F 417 VAL cc_start: 0.9575 (t) cc_final: 0.9320 (m) REVERT: F 457 MET cc_start: 0.9157 (mmm) cc_final: 0.8933 (mmm) REVERT: F 500 ILE cc_start: 0.8583 (OUTLIER) cc_final: 0.8337 (pp) REVERT: F 552 ASP cc_start: 0.8464 (p0) cc_final: 0.8226 (p0) REVERT: F 565 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8515 (ttpp) REVERT: F 639 LEU cc_start: 0.9696 (OUTLIER) cc_final: 0.9481 (mp) REVERT: F 742 MET cc_start: 0.8724 (tpp) cc_final: 0.7975 (mpp) REVERT: F 780 ILE cc_start: 0.9594 (mp) cc_final: 0.9352 (mm) REVERT: F 782 ASN cc_start: 0.8693 (m110) cc_final: 0.8478 (m-40) REVERT: F 963 GLN cc_start: 0.8883 (tp-100) cc_final: 0.8298 (tp-100) REVERT: F 1144 ASP cc_start: 0.7285 (t70) cc_final: 0.7020 (t70) REVERT: F 1154 ILE cc_start: 0.9459 (tp) cc_final: 0.9099 (mt) REVERT: F 1167 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.9184 (mp) REVERT: F 1198 ASN cc_start: 0.8790 (m-40) cc_final: 0.8133 (m-40) REVERT: F 1208 MET cc_start: 0.7970 (mtt) cc_final: 0.7678 (ttm) REVERT: G 205 MET cc_start: 0.9075 (ptm) cc_final: 0.8685 (ptm) REVERT: G 336 ARG cc_start: 0.8183 (ptm160) cc_final: 0.7959 (ptm160) REVERT: G 386 GLU cc_start: 0.8339 (tm-30) cc_final: 0.7187 (tm-30) REVERT: G 403 ILE cc_start: 0.9297 (OUTLIER) cc_final: 0.8876 (mp) REVERT: G 407 ARG cc_start: 0.8776 (mmt180) cc_final: 0.7687 (mtt180) REVERT: G 465 ASN cc_start: 0.7619 (p0) cc_final: 0.7413 (p0) REVERT: G 597 GLU cc_start: 0.8452 (mm-30) cc_final: 0.7994 (mm-30) REVERT: G 614 GLN cc_start: 0.8639 (mm110) cc_final: 0.8404 (mm110) REVERT: G 629 GLN cc_start: 0.8179 (tp40) cc_final: 0.7469 (tp40) REVERT: G 675 MET cc_start: 0.8917 (mtp) cc_final: 0.8540 (mtp) REVERT: G 697 MET cc_start: 0.9124 (OUTLIER) cc_final: 0.8894 (tpp) REVERT: G 713 ASN cc_start: 0.9067 (m-40) cc_final: 0.8798 (m110) REVERT: G 738 GLN cc_start: 0.8810 (mt0) cc_final: 0.8568 (mm-40) REVERT: G 776 GLN cc_start: 0.8853 (tp40) cc_final: 0.8218 (tp40) REVERT: G 792 GLN cc_start: 0.8520 (mm-40) cc_final: 0.8168 (mm-40) REVERT: G 795 ASP cc_start: 0.7581 (m-30) cc_final: 0.7295 (m-30) REVERT: G 852 THR cc_start: 0.9105 (m) cc_final: 0.8819 (p) REVERT: G 959 ARG cc_start: 0.8423 (mmt-90) cc_final: 0.7552 (mtm180) REVERT: G 967 THR cc_start: 0.9454 (p) cc_final: 0.9213 (m) REVERT: G 1037 VAL cc_start: 0.9099 (t) cc_final: 0.8861 (m) REVERT: G 1096 GLU cc_start: 0.8074 (mt-10) cc_final: 0.7037 (tt0) REVERT: G 1192 ASN cc_start: 0.8123 (m110) cc_final: 0.7609 (m110) REVERT: H 107 LYS cc_start: 0.8149 (tttt) cc_final: 0.7816 (tppt) REVERT: H 158 ARG cc_start: 0.6962 (ptm160) cc_final: 0.6551 (mmm160) REVERT: H 165 ASP cc_start: 0.7871 (t70) cc_final: 0.7278 (t70) REVERT: H 244 VAL cc_start: 0.9024 (t) cc_final: 0.8772 (m) REVERT: H 252 LEU cc_start: 0.9174 (tp) cc_final: 0.8905 (tp) REVERT: H 262 ARG cc_start: 0.8602 (mpt-90) cc_final: 0.8299 (mmt-90) REVERT: H 320 ASP cc_start: 0.8166 (t0) cc_final: 0.7760 (t0) REVERT: H 404 MET cc_start: 0.8479 (ttm) cc_final: 0.8166 (ttt) REVERT: H 552 ASP cc_start: 0.8414 (p0) cc_final: 0.8159 (p0) REVERT: H 782 ASN cc_start: 0.8805 (m110) cc_final: 0.8480 (m110) REVERT: H 886 ASP cc_start: 0.7771 (t70) cc_final: 0.7487 (t70) REVERT: H 906 ASN cc_start: 0.8605 (OUTLIER) cc_final: 0.8297 (m-40) REVERT: H 907 ASP cc_start: 0.8442 (m-30) cc_final: 0.8153 (m-30) REVERT: H 930 ARG cc_start: 0.8881 (mtm110) cc_final: 0.7838 (mtm-85) REVERT: H 1006 ARG cc_start: 0.8577 (ttt90) cc_final: 0.8186 (ttm-80) REVERT: H 1028 GLU cc_start: 0.5731 (mm-30) cc_final: 0.5111 (mm-30) REVERT: H 1040 ASP cc_start: 0.8260 (p0) cc_final: 0.7909 (p0) REVERT: H 1077 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7559 (mt-10) REVERT: H 1085 LEU cc_start: 0.9370 (OUTLIER) cc_final: 0.9025 (pp) REVERT: H 1096 GLU cc_start: 0.8341 (mt-10) cc_final: 0.7885 (mt-10) REVERT: H 1195 TYR cc_start: 0.8955 (OUTLIER) cc_final: 0.8349 (t80) REVERT: H 1198 ASN cc_start: 0.8839 (t0) cc_final: 0.8472 (m-40) REVERT: I 165 ASP cc_start: 0.7117 (t0) cc_final: 0.6425 (t0) REVERT: I 373 ARG cc_start: 0.8189 (ttm-80) cc_final: 0.7306 (ttt-90) REVERT: I 407 ARG cc_start: 0.8597 (mmt180) cc_final: 0.7454 (mtp180) REVERT: I 415 GLN cc_start: 0.8355 (mm-40) cc_final: 0.8136 (mm-40) REVERT: I 478 THR cc_start: 0.9098 (m) cc_final: 0.8844 (p) REVERT: I 537 TYR cc_start: 0.9399 (m-80) cc_final: 0.9132 (m-80) REVERT: I 595 GLN cc_start: 0.9196 (tm-30) cc_final: 0.8960 (tm-30) REVERT: I 597 GLU cc_start: 0.8910 (OUTLIER) cc_final: 0.7683 (mp0) REVERT: I 661 THR cc_start: 0.9600 (m) cc_final: 0.9366 (p) REVERT: I 792 GLN cc_start: 0.8089 (mm-40) cc_final: 0.7847 (mp10) REVERT: I 795 ASP cc_start: 0.8070 (m-30) cc_final: 0.7539 (m-30) REVERT: I 959 ARG cc_start: 0.8880 (mmt-90) cc_final: 0.7978 (mtt180) REVERT: I 969 MET cc_start: 0.8072 (mmm) cc_final: 0.7757 (mmm) REVERT: I 1028 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7668 (tp30) REVERT: I 1036 ASN cc_start: 0.8818 (t0) cc_final: 0.8387 (t0) REVERT: I 1047 TYR cc_start: 0.9280 (OUTLIER) cc_final: 0.7869 (t80) REVERT: I 1108 ASN cc_start: 0.8294 (t0) cc_final: 0.8070 (t0) REVERT: I 1186 ASN cc_start: 0.8679 (m-40) cc_final: 0.8387 (m-40) REVERT: I 1189 THR cc_start: 0.8850 (m) cc_final: 0.8617 (p) REVERT: J 58 SER cc_start: 0.8434 (t) cc_final: 0.8091 (p) REVERT: J 106 MET cc_start: 0.6684 (ttp) cc_final: 0.6436 (ttm) REVERT: J 252 LEU cc_start: 0.8917 (tp) cc_final: 0.8527 (tp) REVERT: J 283 ILE cc_start: 0.8863 (OUTLIER) cc_final: 0.8586 (tt) REVERT: J 300 MET cc_start: 0.9134 (tmm) cc_final: 0.8843 (ttp) REVERT: J 314 SER cc_start: 0.8263 (p) cc_final: 0.7536 (m) REVERT: J 355 LYS cc_start: 0.9390 (mtpp) cc_final: 0.9164 (mtmt) REVERT: J 386 GLU cc_start: 0.8308 (OUTLIER) cc_final: 0.7791 (mt-10) REVERT: J 404 MET cc_start: 0.7852 (ttt) cc_final: 0.7518 (ttp) REVERT: J 422 GLU cc_start: 0.8236 (mt-10) cc_final: 0.7889 (mt-10) REVERT: J 449 GLU cc_start: 0.6036 (tp30) cc_final: 0.5669 (tp30) REVERT: J 459 LEU cc_start: 0.9469 (OUTLIER) cc_final: 0.9118 (mp) REVERT: J 563 MET cc_start: 0.9193 (ttp) cc_final: 0.8943 (tmm) REVERT: J 814 ASP cc_start: 0.8575 (t0) cc_final: 0.8333 (t0) REVERT: J 862 GLU cc_start: 0.8589 (mm-30) cc_final: 0.7227 (mm-30) REVERT: J 957 ILE cc_start: 0.9357 (mt) cc_final: 0.8750 (mt) REVERT: J 1019 THR cc_start: 0.9312 (m) cc_final: 0.8510 (p) REVERT: J 1096 GLU cc_start: 0.8553 (mm-30) cc_final: 0.7885 (mp0) REVERT: J 1102 GLU cc_start: 0.8279 (tp30) cc_final: 0.8062 (tp30) REVERT: J 1140 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7740 (mm-30) REVERT: J 1195 TYR cc_start: 0.8427 (OUTLIER) cc_final: 0.7377 (t80) REVERT: J 1198 ASN cc_start: 0.8604 (t0) cc_final: 0.7673 (m-40) REVERT: J 1205 ASP cc_start: 0.7220 (p0) cc_final: 0.6917 (p0) REVERT: K 155 ASN cc_start: 0.9018 (t0) cc_final: 0.8809 (t0) REVERT: K 366 ASP cc_start: 0.8518 (p0) cc_final: 0.8221 (p0) REVERT: K 384 MET cc_start: 0.8439 (OUTLIER) cc_final: 0.8144 (ttp) REVERT: K 403 ILE cc_start: 0.9450 (OUTLIER) cc_final: 0.9229 (mp) REVERT: K 487 VAL cc_start: 0.9387 (t) cc_final: 0.8977 (m) REVERT: K 513 GLU cc_start: 0.8350 (mm-30) cc_final: 0.7286 (mm-30) REVERT: K 516 ARG cc_start: 0.8754 (ttp-170) cc_final: 0.7731 (ttp-110) REVERT: K 544 VAL cc_start: 0.8868 (t) cc_final: 0.8450 (m) REVERT: K 563 MET cc_start: 0.8863 (ttp) cc_final: 0.8573 (ttp) REVERT: K 566 CYS cc_start: 0.8907 (t) cc_final: 0.8522 (t) REVERT: K 597 GLU cc_start: 0.8317 (mm-30) cc_final: 0.7819 (mm-30) REVERT: K 632 ASN cc_start: 0.8696 (t0) cc_final: 0.7983 (m-40) REVERT: K 783 VAL cc_start: 0.9526 (t) cc_final: 0.9256 (p) REVERT: K 839 LYS cc_start: 0.8938 (ttpp) cc_final: 0.8632 (ttpt) REVERT: K 861 ARG cc_start: 0.8900 (ttp80) cc_final: 0.8430 (ttp80) REVERT: K 1055 SER cc_start: 0.9244 (t) cc_final: 0.8861 (p) REVERT: K 1078 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8525 (pp) REVERT: K 1176 ASN cc_start: 0.8880 (m-40) cc_final: 0.8650 (m110) REVERT: K 1189 THR cc_start: 0.9107 (m) cc_final: 0.8723 (p) REVERT: L 18 ASP cc_start: 0.8701 (t0) cc_final: 0.8395 (m-30) REVERT: L 94 THR cc_start: 0.8666 (m) cc_final: 0.8185 (p) REVERT: L 109 THR cc_start: 0.8481 (m) cc_final: 0.8005 (p) REVERT: L 129 MET cc_start: -0.3567 (OUTLIER) cc_final: -0.3784 (mtt) REVERT: L 168 ARG cc_start: 0.8237 (ttm170) cc_final: 0.7815 (ttm110) REVERT: L 185 SER cc_start: 0.9125 (t) cc_final: 0.8797 (m) REVERT: L 192 GLU cc_start: 0.8342 (tt0) cc_final: 0.7790 (tt0) REVERT: L 217 LYS cc_start: 0.8245 (mmmm) cc_final: 0.7850 (mmmm) REVERT: L 260 GLU cc_start: 0.6976 (mm-30) cc_final: 0.6597 (mm-30) REVERT: L 287 GLN cc_start: 0.9158 (OUTLIER) cc_final: 0.8944 (pt0) REVERT: L 373 ARG cc_start: 0.2744 (mtm180) cc_final: 0.1922 (mtm180) REVERT: L 388 MET cc_start: 0.9056 (mtp) cc_final: 0.8528 (ttm) REVERT: L 422 GLU cc_start: 0.8143 (mt-10) cc_final: 0.7719 (mt-10) REVERT: L 426 ASN cc_start: 0.9116 (t0) cc_final: 0.8584 (t0) REVERT: L 439 THR cc_start: 0.8513 (p) cc_final: 0.8313 (p) REVERT: L 481 ARG cc_start: 0.8481 (mtp85) cc_final: 0.8221 (ttm-80) REVERT: L 489 ASP cc_start: 0.8385 (t0) cc_final: 0.7939 (t0) REVERT: L 635 GLN cc_start: 0.8415 (tm-30) cc_final: 0.8043 (tm-30) REVERT: L 715 VAL cc_start: 0.9522 (t) cc_final: 0.9253 (p) REVERT: L 740 LYS cc_start: 0.8833 (tptm) cc_final: 0.8628 (tptt) REVERT: L 741 THR cc_start: 0.9026 (OUTLIER) cc_final: 0.8815 (t) REVERT: L 814 ASP cc_start: 0.8371 (t0) cc_final: 0.7980 (t0) REVERT: L 862 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8761 (mm-30) REVERT: L 930 ARG cc_start: 0.8975 (mtm180) cc_final: 0.8591 (mtm110) REVERT: L 1047 TYR cc_start: 0.9208 (m-10) cc_final: 0.8056 (m-80) REVERT: L 1174 ASP cc_start: 0.8970 (t0) cc_final: 0.8679 (t70) outliers start: 501 outliers final: 433 residues processed: 3409 average time/residue: 0.8260 time to fit residues: 4969.3444 Evaluate side-chains 3569 residues out of total 11218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 465 poor density : 3104 time to evaluate : 7.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 LEU Chi-restraints excluded: chain A residue 52 ILE Chi-restraints excluded: chain A residue 76 VAL Chi-restraints excluded: chain A residue 112 ASP Chi-restraints excluded: chain A residue 125 THR Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 211 VAL Chi-restraints excluded: chain A residue 235 LEU Chi-restraints excluded: chain A residue 321 GLN Chi-restraints excluded: chain A residue 343 LYS Chi-restraints excluded: chain A residue 383 LEU Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 424 VAL Chi-restraints excluded: chain A residue 442 ILE Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain A residue 589 ASN Chi-restraints excluded: chain A residue 633 VAL Chi-restraints excluded: chain A residue 634 SER Chi-restraints excluded: chain A residue 677 ASN Chi-restraints excluded: chain A residue 757 ASP Chi-restraints excluded: chain A residue 773 PHE Chi-restraints excluded: chain A residue 778 ASP Chi-restraints excluded: chain A residue 885 ILE Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1062 ARG Chi-restraints excluded: chain A residue 1072 VAL Chi-restraints excluded: chain A residue 1080 LEU Chi-restraints excluded: chain A residue 1122 PHE Chi-restraints excluded: chain A residue 1169 ILE Chi-restraints excluded: chain A residue 1173 ILE Chi-restraints excluded: chain A residue 1227 ILE Chi-restraints excluded: chain A residue 1235 LEU Chi-restraints excluded: chain A residue 1244 VAL Chi-restraints excluded: chain A residue 1251 SER Chi-restraints excluded: chain B residue 1 MET Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 51 GLU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 218 SER Chi-restraints excluded: chain B residue 233 LEU Chi-restraints excluded: chain B residue 239 LEU Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 294 CYS Chi-restraints excluded: chain B residue 317 VAL Chi-restraints excluded: chain B residue 345 TRP Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 380 ILE Chi-restraints excluded: chain B residue 393 VAL Chi-restraints excluded: chain B residue 412 SER Chi-restraints excluded: chain B residue 414 LYS Chi-restraints excluded: chain B residue 436 VAL Chi-restraints excluded: chain B residue 489 LEU Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 564 LEU Chi-restraints excluded: chain B residue 579 THR Chi-restraints excluded: chain B residue 602 LEU Chi-restraints excluded: chain B residue 603 ILE Chi-restraints excluded: chain B residue 676 LEU Chi-restraints excluded: chain C residue 157 ILE Chi-restraints excluded: chain C residue 200 LEU Chi-restraints excluded: chain C residue 237 GLU Chi-restraints excluded: chain C residue 261 VAL Chi-restraints excluded: chain C residue 268 ASP Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 316 THR Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 338 GLU Chi-restraints excluded: chain C residue 384 MET Chi-restraints excluded: chain C residue 409 MET Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 THR Chi-restraints excluded: chain C residue 436 LEU Chi-restraints excluded: chain C residue 447 SER Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 576 THR Chi-restraints excluded: chain C residue 597 GLU Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 668 LEU Chi-restraints excluded: chain C residue 698 SER Chi-restraints excluded: chain C residue 711 VAL Chi-restraints excluded: chain C residue 822 MET Chi-restraints excluded: chain C residue 827 THR Chi-restraints excluded: chain C residue 830 ASN Chi-restraints excluded: chain C residue 844 LEU Chi-restraints excluded: chain C residue 895 SER Chi-restraints excluded: chain C residue 950 VAL Chi-restraints excluded: chain C residue 974 LEU Chi-restraints excluded: chain C residue 1040 ASP Chi-restraints excluded: chain C residue 1063 VAL Chi-restraints excluded: chain C residue 1074 VAL Chi-restraints excluded: chain C residue 1094 LEU Chi-restraints excluded: chain C residue 1184 LEU Chi-restraints excluded: chain C residue 1194 LEU Chi-restraints excluded: chain C residue 1210 VAL Chi-restraints excluded: chain D residue 99 VAL Chi-restraints excluded: chain D residue 119 CYS Chi-restraints excluded: chain D residue 121 VAL Chi-restraints excluded: chain D residue 161 LEU Chi-restraints excluded: chain D residue 207 LEU Chi-restraints excluded: chain D residue 313 LYS Chi-restraints excluded: chain D residue 329 MET Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 483 VAL Chi-restraints excluded: chain D residue 487 VAL Chi-restraints excluded: chain D residue 504 THR Chi-restraints excluded: chain D residue 507 THR Chi-restraints excluded: chain D residue 513 GLU Chi-restraints excluded: chain D residue 514 ILE Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 548 ASP Chi-restraints excluded: chain D residue 634 GLN Chi-restraints excluded: chain D residue 644 GLU Chi-restraints excluded: chain D residue 668 LEU Chi-restraints excluded: chain D residue 688 THR Chi-restraints excluded: chain D residue 792 GLN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 803 THR Chi-restraints excluded: chain D residue 946 VAL Chi-restraints excluded: chain D residue 972 MET Chi-restraints excluded: chain D residue 999 VAL Chi-restraints excluded: chain D residue 1021 VAL Chi-restraints excluded: chain D residue 1027 LEU Chi-restraints excluded: chain D residue 1037 VAL Chi-restraints excluded: chain D residue 1050 ASP Chi-restraints excluded: chain D residue 1063 VAL Chi-restraints excluded: chain D residue 1085 LEU Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1153 SER Chi-restraints excluded: chain D residue 1194 LEU Chi-restraints excluded: chain D residue 1195 TYR Chi-restraints excluded: chain D residue 1205 ASP Chi-restraints excluded: chain E residue 161 LEU Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 272 HIS Chi-restraints excluded: chain E residue 285 ASN Chi-restraints excluded: chain E residue 354 THR Chi-restraints excluded: chain E residue 400 GLU Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 416 ILE Chi-restraints excluded: chain E residue 466 THR Chi-restraints excluded: chain E residue 477 SER Chi-restraints excluded: chain E residue 513 GLU Chi-restraints excluded: chain E residue 542 THR Chi-restraints excluded: chain E residue 558 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 711 VAL Chi-restraints excluded: chain E residue 760 SER Chi-restraints excluded: chain E residue 769 VAL Chi-restraints excluded: chain E residue 795 ASP Chi-restraints excluded: chain E residue 800 ILE Chi-restraints excluded: chain E residue 824 CYS Chi-restraints excluded: chain E residue 844 LEU Chi-restraints excluded: chain E residue 876 ASP Chi-restraints excluded: chain E residue 950 VAL Chi-restraints excluded: chain E residue 985 VAL Chi-restraints excluded: chain E residue 987 THR Chi-restraints excluded: chain E residue 1011 VAL Chi-restraints excluded: chain E residue 1019 THR Chi-restraints excluded: chain E residue 1020 ILE Chi-restraints excluded: chain E residue 1047 TYR Chi-restraints excluded: chain E residue 1058 VAL Chi-restraints excluded: chain E residue 1063 VAL Chi-restraints excluded: chain E residue 1118 CYS Chi-restraints excluded: chain E residue 1176 ASN Chi-restraints excluded: chain E residue 1200 THR Chi-restraints excluded: chain F residue 18 ASP Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 56 SER Chi-restraints excluded: chain F residue 119 CYS Chi-restraints excluded: chain F residue 161 LEU Chi-restraints excluded: chain F residue 165 ASP Chi-restraints excluded: chain F residue 183 LEU Chi-restraints excluded: chain F residue 243 ILE Chi-restraints excluded: chain F residue 338 GLU Chi-restraints excluded: chain F residue 483 VAL Chi-restraints excluded: chain F residue 500 ILE Chi-restraints excluded: chain F residue 541 VAL Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 556 SER Chi-restraints excluded: chain F residue 562 SER Chi-restraints excluded: chain F residue 565 LYS Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 606 MET Chi-restraints excluded: chain F residue 607 HIS Chi-restraints excluded: chain F residue 620 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 639 LEU Chi-restraints excluded: chain F residue 644 GLU Chi-restraints excluded: chain F residue 688 THR Chi-restraints excluded: chain F residue 695 SER Chi-restraints excluded: chain F residue 702 SER Chi-restraints excluded: chain F residue 779 VAL Chi-restraints excluded: chain F residue 869 SER Chi-restraints excluded: chain F residue 920 LEU Chi-restraints excluded: chain F residue 921 ASP Chi-restraints excluded: chain F residue 945 VAL Chi-restraints excluded: chain F residue 946 VAL Chi-restraints excluded: chain F residue 972 MET Chi-restraints excluded: chain F residue 1005 VAL Chi-restraints excluded: chain F residue 1020 ILE Chi-restraints excluded: chain F residue 1021 VAL Chi-restraints excluded: chain F residue 1040 ASP Chi-restraints excluded: chain F residue 1063 VAL Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1085 LEU Chi-restraints excluded: chain F residue 1102 GLU Chi-restraints excluded: chain F residue 1133 VAL Chi-restraints excluded: chain F residue 1167 LEU Chi-restraints excluded: chain F residue 1194 LEU Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 261 VAL Chi-restraints excluded: chain G residue 278 LEU Chi-restraints excluded: chain G residue 325 THR Chi-restraints excluded: chain G residue 368 ILE Chi-restraints excluded: chain G residue 372 ASP Chi-restraints excluded: chain G residue 403 ILE Chi-restraints excluded: chain G residue 414 THR Chi-restraints excluded: chain G residue 416 ILE Chi-restraints excluded: chain G residue 427 LEU Chi-restraints excluded: chain G residue 436 LEU Chi-restraints excluded: chain G residue 499 THR Chi-restraints excluded: chain G residue 507 THR Chi-restraints excluded: chain G residue 513 GLU Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 593 LEU Chi-restraints excluded: chain G residue 613 SER Chi-restraints excluded: chain G residue 638 LEU Chi-restraints excluded: chain G residue 660 SER Chi-restraints excluded: chain G residue 661 THR Chi-restraints excluded: chain G residue 697 MET Chi-restraints excluded: chain G residue 711 VAL Chi-restraints excluded: chain G residue 741 THR Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 829 THR Chi-restraints excluded: chain G residue 869 SER Chi-restraints excluded: chain G residue 950 VAL Chi-restraints excluded: chain G residue 1020 ILE Chi-restraints excluded: chain G residue 1040 ASP Chi-restraints excluded: chain G residue 1050 ASP Chi-restraints excluded: chain G residue 1056 VAL Chi-restraints excluded: chain G residue 1094 LEU Chi-restraints excluded: chain G residue 1183 ASP Chi-restraints excluded: chain H residue 30 THR Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 119 CYS Chi-restraints excluded: chain H residue 187 VAL Chi-restraints excluded: chain H residue 207 LEU Chi-restraints excluded: chain H residue 212 SER Chi-restraints excluded: chain H residue 231 MET Chi-restraints excluded: chain H residue 271 VAL Chi-restraints excluded: chain H residue 272 HIS Chi-restraints excluded: chain H residue 278 LEU Chi-restraints excluded: chain H residue 295 SER Chi-restraints excluded: chain H residue 318 THR Chi-restraints excluded: chain H residue 338 GLU Chi-restraints excluded: chain H residue 403 ILE Chi-restraints excluded: chain H residue 462 ILE Chi-restraints excluded: chain H residue 487 VAL Chi-restraints excluded: chain H residue 521 MET Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 548 ASP Chi-restraints excluded: chain H residue 569 LEU Chi-restraints excluded: chain H residue 581 SER Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 593 LEU Chi-restraints excluded: chain H residue 607 HIS Chi-restraints excluded: chain H residue 644 GLU Chi-restraints excluded: chain H residue 668 LEU Chi-restraints excluded: chain H residue 716 ASN Chi-restraints excluded: chain H residue 718 THR Chi-restraints excluded: chain H residue 764 THR Chi-restraints excluded: chain H residue 779 VAL Chi-restraints excluded: chain H residue 798 VAL Chi-restraints excluded: chain H residue 893 VAL Chi-restraints excluded: chain H residue 906 ASN Chi-restraints excluded: chain H residue 915 LEU Chi-restraints excluded: chain H residue 920 LEU Chi-restraints excluded: chain H residue 945 VAL Chi-restraints excluded: chain H residue 999 VAL Chi-restraints excluded: chain H residue 1020 ILE Chi-restraints excluded: chain H residue 1021 VAL Chi-restraints excluded: chain H residue 1044 ASP Chi-restraints excluded: chain H residue 1049 SER Chi-restraints excluded: chain H residue 1078 LEU Chi-restraints excluded: chain H residue 1085 LEU Chi-restraints excluded: chain H residue 1100 LEU Chi-restraints excluded: chain H residue 1144 ASP Chi-restraints excluded: chain H residue 1153 SER Chi-restraints excluded: chain H residue 1194 LEU Chi-restraints excluded: chain H residue 1195 TYR Chi-restraints excluded: chain I residue 159 SER Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 200 LEU Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain I residue 231 MET Chi-restraints excluded: chain I residue 261 VAL Chi-restraints excluded: chain I residue 272 HIS Chi-restraints excluded: chain I residue 314 SER Chi-restraints excluded: chain I residue 316 THR Chi-restraints excluded: chain I residue 321 VAL Chi-restraints excluded: chain I residue 368 ILE Chi-restraints excluded: chain I residue 427 LEU Chi-restraints excluded: chain I residue 436 LEU Chi-restraints excluded: chain I residue 518 LEU Chi-restraints excluded: chain I residue 543 THR Chi-restraints excluded: chain I residue 560 LEU Chi-restraints excluded: chain I residue 569 LEU Chi-restraints excluded: chain I residue 597 GLU Chi-restraints excluded: chain I residue 639 LEU Chi-restraints excluded: chain I residue 698 SER Chi-restraints excluded: chain I residue 702 SER Chi-restraints excluded: chain I residue 734 THR Chi-restraints excluded: chain I residue 741 THR Chi-restraints excluded: chain I residue 784 LEU Chi-restraints excluded: chain I residue 831 LEU Chi-restraints excluded: chain I residue 858 VAL Chi-restraints excluded: chain I residue 940 GLN Chi-restraints excluded: chain I residue 945 VAL Chi-restraints excluded: chain I residue 949 HIS Chi-restraints excluded: chain I residue 1019 THR Chi-restraints excluded: chain I residue 1047 TYR Chi-restraints excluded: chain I residue 1050 ASP Chi-restraints excluded: chain I residue 1094 LEU Chi-restraints excluded: chain I residue 1138 THR Chi-restraints excluded: chain I residue 1140 GLU Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1205 ASP Chi-restraints excluded: chain J residue 22 VAL Chi-restraints excluded: chain J residue 85 ASP Chi-restraints excluded: chain J residue 113 ASN Chi-restraints excluded: chain J residue 187 VAL Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 212 SER Chi-restraints excluded: chain J residue 220 ILE Chi-restraints excluded: chain J residue 283 ILE Chi-restraints excluded: chain J residue 297 VAL Chi-restraints excluded: chain J residue 386 GLU Chi-restraints excluded: chain J residue 459 LEU Chi-restraints excluded: chain J residue 470 LEU Chi-restraints excluded: chain J residue 474 GLU Chi-restraints excluded: chain J residue 486 LEU Chi-restraints excluded: chain J residue 500 ILE Chi-restraints excluded: chain J residue 531 CYS Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 548 ASP Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 593 LEU Chi-restraints excluded: chain J residue 597 GLU Chi-restraints excluded: chain J residue 606 MET Chi-restraints excluded: chain J residue 644 GLU Chi-restraints excluded: chain J residue 668 LEU Chi-restraints excluded: chain J residue 688 THR Chi-restraints excluded: chain J residue 689 VAL Chi-restraints excluded: chain J residue 775 VAL Chi-restraints excluded: chain J residue 777 ASN Chi-restraints excluded: chain J residue 784 LEU Chi-restraints excluded: chain J residue 798 VAL Chi-restraints excluded: chain J residue 892 ASP Chi-restraints excluded: chain J residue 902 MET Chi-restraints excluded: chain J residue 920 LEU Chi-restraints excluded: chain J residue 921 ASP Chi-restraints excluded: chain J residue 946 VAL Chi-restraints excluded: chain J residue 985 VAL Chi-restraints excluded: chain J residue 1020 ILE Chi-restraints excluded: chain J residue 1027 LEU Chi-restraints excluded: chain J residue 1032 ILE Chi-restraints excluded: chain J residue 1037 VAL Chi-restraints excluded: chain J residue 1044 ASP Chi-restraints excluded: chain J residue 1056 VAL Chi-restraints excluded: chain J residue 1124 VAL Chi-restraints excluded: chain J residue 1138 THR Chi-restraints excluded: chain J residue 1181 THR Chi-restraints excluded: chain J residue 1195 TYR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 VAL Chi-restraints excluded: chain K residue 194 ILE Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain K residue 261 VAL Chi-restraints excluded: chain K residue 263 LEU Chi-restraints excluded: chain K residue 285 ASN Chi-restraints excluded: chain K residue 321 VAL Chi-restraints excluded: chain K residue 338 GLU Chi-restraints excluded: chain K residue 354 THR Chi-restraints excluded: chain K residue 376 LEU Chi-restraints excluded: chain K residue 384 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 419 ILE Chi-restraints excluded: chain K residue 436 LEU Chi-restraints excluded: chain K residue 439 THR Chi-restraints excluded: chain K residue 473 VAL Chi-restraints excluded: chain K residue 502 GLU Chi-restraints excluded: chain K residue 521 MET Chi-restraints excluded: chain K residue 581 SER Chi-restraints excluded: chain K residue 583 VAL Chi-restraints excluded: chain K residue 593 LEU Chi-restraints excluded: chain K residue 626 LEU Chi-restraints excluded: chain K residue 697 MET Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 734 THR Chi-restraints excluded: chain K residue 750 MET Chi-restraints excluded: chain K residue 761 VAL Chi-restraints excluded: chain K residue 763 VAL Chi-restraints excluded: chain K residue 813 VAL Chi-restraints excluded: chain K residue 919 LEU Chi-restraints excluded: chain K residue 939 LEU Chi-restraints excluded: chain K residue 945 VAL Chi-restraints excluded: chain K residue 985 VAL Chi-restraints excluded: chain K residue 1020 ILE Chi-restraints excluded: chain K residue 1050 ASP Chi-restraints excluded: chain K residue 1056 VAL Chi-restraints excluded: chain K residue 1074 VAL Chi-restraints excluded: chain K residue 1078 LEU Chi-restraints excluded: chain K residue 1094 LEU Chi-restraints excluded: chain K residue 1099 ILE Chi-restraints excluded: chain K residue 1204 LEU Chi-restraints excluded: chain K residue 1205 ASP Chi-restraints excluded: chain K residue 1210 VAL Chi-restraints excluded: chain L residue 100 VAL Chi-restraints excluded: chain L residue 119 CYS Chi-restraints excluded: chain L residue 121 VAL Chi-restraints excluded: chain L residue 129 MET Chi-restraints excluded: chain L residue 171 SER Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 269 SER Chi-restraints excluded: chain L residue 287 GLN Chi-restraints excluded: chain L residue 306 LEU Chi-restraints excluded: chain L residue 390 LEU Chi-restraints excluded: chain L residue 486 LEU Chi-restraints excluded: chain L residue 541 VAL Chi-restraints excluded: chain L residue 548 ASP Chi-restraints excluded: chain L residue 592 LEU Chi-restraints excluded: chain L residue 593 LEU Chi-restraints excluded: chain L residue 599 ILE Chi-restraints excluded: chain L residue 607 HIS Chi-restraints excluded: chain L residue 644 GLU Chi-restraints excluded: chain L residue 662 LEU Chi-restraints excluded: chain L residue 668 LEU Chi-restraints excluded: chain L residue 688 THR Chi-restraints excluded: chain L residue 709 ILE Chi-restraints excluded: chain L residue 716 ASN Chi-restraints excluded: chain L residue 741 THR Chi-restraints excluded: chain L residue 775 VAL Chi-restraints excluded: chain L residue 893 VAL Chi-restraints excluded: chain L residue 946 VAL Chi-restraints excluded: chain L residue 1010 ASN Chi-restraints excluded: chain L residue 1020 ILE Chi-restraints excluded: chain L residue 1021 VAL Chi-restraints excluded: chain L residue 1037 VAL Chi-restraints excluded: chain L residue 1044 ASP Chi-restraints excluded: chain L residue 1049 SER Chi-restraints excluded: chain L residue 1050 ASP Chi-restraints excluded: chain L residue 1056 VAL Chi-restraints excluded: chain L residue 1063 VAL Chi-restraints excluded: chain L residue 1078 LEU Chi-restraints excluded: chain L residue 1085 LEU Chi-restraints excluded: chain L residue 1100 LEU Chi-restraints excluded: chain L residue 1140 GLU Chi-restraints excluded: chain L residue 1148 SER Chi-restraints excluded: chain L residue 1195 TYR Chi-restraints excluded: chain L residue 1208 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1310 random chunks: chunk 825 optimal weight: 9.9990 chunk 1107 optimal weight: 8.9990 chunk 318 optimal weight: 30.0000 chunk 958 optimal weight: 2.9990 chunk 153 optimal weight: 20.0000 chunk 288 optimal weight: 20.0000 chunk 1040 optimal weight: 4.9990 chunk 435 optimal weight: 5.9990 chunk 1068 optimal weight: 8.9990 chunk 131 optimal weight: 5.9990 chunk 191 optimal weight: 8.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 677 ASN A 840 ASN B 531 ASN ** C 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 418 GLN C 425 ASN C 632 ASN C 635 GLN ** C 663 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 804 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 421 ASN ** F 519 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 830 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1123 GLN ** G 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 875 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 940 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1036 ASN ** G1091 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1192 ASN I 227 GLN ** I 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 353 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 418 GLN I 635 GLN J 41 GLN J 738 GLN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 519 GLN K 777 ASN ** L 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 682 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 776 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3247 r_free = 0.3247 target = 0.115151 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2927 r_free = 0.2927 target = 0.093828 restraints weight = 179204.248| |-----------------------------------------------------------------------------| r_work (start): 0.2859 rms_B_bonded: 2.69 r_work: 0.2735 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work (final): 0.2735 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8604 moved from start: 0.4088 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 103989 Z= 0.281 Angle : 0.673 14.717 142484 Z= 0.320 Chirality : 0.046 0.356 16582 Planarity : 0.005 0.094 18533 Dihedral : 4.707 87.655 14247 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 13.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.36 % Favored : 94.64 % Rotamer: Outliers : 4.52 % Allowed : 19.99 % Favored : 75.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.08), residues: 13114 helix: 0.88 (0.08), residues: 4803 sheet: -1.35 (0.14), residues: 1294 loop : -0.89 (0.08), residues: 7017 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP F 444 HIS 0.009 0.001 HIS I 804 PHE 0.040 0.002 PHE K1004 TYR 0.034 0.002 TYR H 941 ARG 0.016 0.001 ARG I 947 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 66230.08 seconds wall clock time: 1139 minutes 0.38 seconds (68340.38 seconds total)