Starting phenix.real_space_refine on Sat Mar 23 10:29:21 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yez_33779/03_2024/7yez_33779_trim_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yez_33779/03_2024/7yez_33779.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/7yez_33779/03_2024/7yez_33779.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yez_33779/03_2024/7yez_33779.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yez_33779/03_2024/7yez_33779_trim_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yez_33779/03_2024/7yez_33779_trim_updated.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= 0.029 sd= 0.149 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: 5 Type Number sf(0) Gaussians Zn 1 6.06 5 S 766 5.16 5 C 93020 2.51 5 N 24925 2.21 5 O 27340 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "5 ARG 6": "NH1" <-> "NH2" Residue "D PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 767": "NH1" <-> "NH2" Residue "H PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 960": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 146052 Number of models: 1 Model: "" Number of chains: 28 Chain: "1" Number of atoms: 1041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1041 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 8, 'TRANS': 131} Chain breaks: 1 Chain: "2" Number of atoms: 1026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1026 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 8, 'TRANS': 129} Chain breaks: 1 Chain: "3" Number of atoms: 1023 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1023 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 7, 'TRANS': 129} Chain breaks: 1 Chain: "4" Number of atoms: 950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 950 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 8, 'TRANS': 119} Chain breaks: 2 Chain: "5" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1036 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 8, 'TRANS': 130} Chain breaks: 1 Chain: "A" Number of atoms: 8868 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1128, 8868 Classifications: {'peptide': 1128} Link IDs: {'PTRANS': 90, 'TRANS': 1037} Chain: "B" Number of atoms: 8442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1073, 8442 Classifications: {'peptide': 1073} Link IDs: {'PTRANS': 86, 'TRANS': 986} Chain breaks: 1 Chain: "C" Number of atoms: 8535 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1082, 8535 Classifications: {'peptide': 1082} Link IDs: {'PTRANS': 86, 'TRANS': 995} Chain breaks: 2 Chain: "D" Number of atoms: 8300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1050, 8300 Classifications: {'peptide': 1050} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 963} Chain breaks: 1 Chain: "E" Number of atoms: 8376 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1060, 8376 Classifications: {'peptide': 1060} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 86, 'TRANS': 973} Chain: "H" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 8073 Classifications: {'peptide': 1024} Link IDs: {'PTRANS': 56, 'TRANS': 967} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 9913 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1253, 9913 Classifications: {'peptide': 1253} Link IDs: {'PTRANS': 75, 'TRANS': 1177} Chain breaks: 1 Chain: "U" Number of atoms: 5322 Number of conformers: 1 Conformer: "" Number of residues, atoms: 668, 5322 Classifications: {'peptide': 668} Link IDs: {'PTRANS': 34, 'TRANS': 633} Chain breaks: 4 Chain: "a" Number of atoms: 8580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1088, 8580 Classifications: {'peptide': 1088} Link IDs: {'PTRANS': 87, 'TRANS': 1000} Chain breaks: 1 Chain: "b" Number of atoms: 8571 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8571 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 87, 'TRANS': 999} Chain breaks: 1 Chain: "c" Number of atoms: 8517 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1080, 8517 Classifications: {'peptide': 1080} Link IDs: {'PTRANS': 87, 'TRANS': 992} Chain breaks: 2 Chain: "d" Number of atoms: 8559 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1085, 8559 Classifications: {'peptide': 1085} Link IDs: {'PTRANS': 87, 'TRANS': 997} Chain breaks: 1 Chain: "e" Number of atoms: 8492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1075, 8492 Classifications: {'peptide': 1075} Link IDs: {'PTRANS': 85, 'TRANS': 989} Chain breaks: 1 Chain: "H" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Classifications: {'peptide': 1} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Classifications: {'peptide': 1} Chain: "J" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Classifications: {'peptide': 1} Chain: "K" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Classifications: {'peptide': 1} Chain: "L" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Classifications: {'peptide': 1} Chain: "b" 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 A0940 SG CYS b 183 137.557 245.894 221.856 1.00134.66 S ATOM A094N SG CYS b 186 140.192 246.190 218.234 1.00137.33 S Time building chain proxies: 54.96, per 1000 atoms: 0.38 Number of scatterers: 146052 At special positions: 0 Unit cell: (335.92, 293.76, 276.08, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 1 29.99 S 766 16.00 O 27340 8.00 N 24925 7.00 C 93020 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "HETATMA0ZIG O4' SAM K1301 .*. O " rejected from bonding due to valence issues. Atom "HETATMA0ZIG O4' SAM K1301 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=6, symmetry=0 Number of additional bonds: simple=6, symmetry=0 Coordination: Other bonds: Time building additional restraints: 44.16 Conformation dependent library (CDL) restraints added in 17.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN b2001 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 186 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 199 " pdb="ZN ZN b2001 " - pdb=" SG CYS b 183 " pdb="ZN ZN b2001 " - pdb=" NE2 HIS b 203 " Number of angles added : 2 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35240 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 615 helices and 151 sheets defined 42.5% alpha, 10.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 86.00 Creating SS restraints... Processing helix chain '1' and resid 58 through 71 removed outlier: 4.404A pdb=" N SER 1 68 " --> pdb=" O LYS 1 64 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ALA 1 69 " --> pdb=" O ALA 1 65 " (cutoff:3.500A) Processing helix chain '1' and resid 94 through 114 removed outlier: 3.583A pdb=" N ALA 1 98 " --> pdb=" O GLU 1 94 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ARG 1 99 " --> pdb=" O HIS 1 95 " (cutoff:3.500A) Processing helix chain '1' and resid 149 through 162 removed outlier: 3.576A pdb=" N GLU 1 156 " --> pdb=" O THR 1 152 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N ILE 1 161 " --> pdb=" O ALA 1 157 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N VAL 1 162 " --> pdb=" O THR 1 158 " (cutoff:3.500A) Processing helix chain '2' and resid 58 through 71 removed outlier: 3.795A pdb=" N ALA 2 65 " --> pdb=" O SER 2 61 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LEU 2 71 " --> pdb=" O GLU 2 67 " (cutoff:3.500A) Processing helix chain '2' and resid 93 through 114 removed outlier: 4.151A pdb=" N ARG 2 99 " --> pdb=" O HIS 2 95 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N GLU 2 114 " --> pdb=" O ALA 2 110 " (cutoff:3.500A) Processing helix chain '2' and resid 149 through 162 removed outlier: 4.266A pdb=" N ILE 2 161 " --> pdb=" O ALA 2 157 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N VAL 2 162 " --> pdb=" O THR 2 158 " (cutoff:3.500A) Processing helix chain '3' and resid 58 through 71 removed outlier: 4.539A pdb=" N LEU 3 71 " --> pdb=" O GLU 3 67 " (cutoff:3.500A) Processing helix chain '3' and resid 93 through 114 removed outlier: 5.023A pdb=" N THR 3 113 " --> pdb=" O GLN 3 109 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N GLU 3 114 " --> pdb=" O ALA 3 110 " (cutoff:3.500A) Processing helix chain '3' and resid 149 through 162 removed outlier: 4.251A pdb=" N ILE 3 161 " --> pdb=" O ALA 3 157 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL 3 162 " --> pdb=" O THR 3 158 " (cutoff:3.500A) Processing helix chain '4' and resid 58 through 72 removed outlier: 4.136A pdb=" N SER 4 68 " --> pdb=" O LYS 4 64 " (cutoff:3.500A) Proline residue: 4 72 - end of helix Processing helix chain '4' and resid 101 through 114 removed outlier: 4.015A pdb=" N THR 4 106 " --> pdb=" O ALA 4 102 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS 4 107 " --> pdb=" O ASP 4 103 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS 4 108 " --> pdb=" O ASP 4 104 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N GLN 4 109 " --> pdb=" O ALA 4 105 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU 4 114 " --> pdb=" O ALA 4 110 " (cutoff:3.500A) Processing helix chain '4' and resid 149 through 162 removed outlier: 4.135A pdb=" N ILE 4 161 " --> pdb=" O ALA 4 157 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N VAL 4 162 " --> pdb=" O THR 4 158 " (cutoff:3.500A) Processing helix chain '5' and resid 58 through 71 removed outlier: 3.740A pdb=" N VAL 5 62 " --> pdb=" O GLY 5 58 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER 5 68 " --> pdb=" O LYS 5 64 " (cutoff:3.500A) Processing helix chain '5' and resid 93 through 114 removed outlier: 4.124A pdb=" N ALA 5 102 " --> pdb=" O ALA 5 98 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASP 5 103 " --> pdb=" O ARG 5 99 " (cutoff:3.500A) Processing helix chain '5' and resid 149 through 162 removed outlier: 4.445A pdb=" N ILE 5 161 " --> pdb=" O ALA 5 157 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N VAL 5 162 " --> pdb=" O THR 5 158 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 162 Processing helix chain 'A' and resid 192 through 205 removed outlier: 4.283A pdb=" N ASP A 197 " --> pdb=" O PRO A 193 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N LEU A 205 " --> pdb=" O ALA A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 230 removed outlier: 3.920A pdb=" N HIS A 219 " --> pdb=" O GLU A 215 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N HIS A 230 " --> pdb=" O SER A 226 " (cutoff:3.500A) Processing helix chain 'A' and resid 231 through 236 removed outlier: 4.773A pdb=" N VAL A 235 " --> pdb=" O PRO A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 249 removed outlier: 6.272A pdb=" N ALA A 245 " --> pdb=" O ASN A 241 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLN A 246 " --> pdb=" O ARG A 242 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 291 removed outlier: 3.902A pdb=" N TYR A 290 " --> pdb=" O PHE A 286 " (cutoff:3.500A) Processing helix chain 'A' and resid 331 through 337 removed outlier: 3.880A pdb=" N PHE A 335 " --> pdb=" O ASN A 331 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLN A 337 " --> pdb=" O HIS A 333 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 370 removed outlier: 4.258A pdb=" N PHE A 354 " --> pdb=" O ASN A 350 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N ARG A 355 " --> pdb=" O PRO A 351 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA A 356 " --> pdb=" O LEU A 352 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ASN A 369 " --> pdb=" O PHE A 365 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N LEU A 370 " --> pdb=" O VAL A 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 399 through 407 removed outlier: 4.761A pdb=" N TYR A 403 " --> pdb=" O ALA A 399 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER A 404 " --> pdb=" O GLU A 400 " (cutoff:3.500A) Processing helix chain 'A' and resid 417 through 427 removed outlier: 5.570A pdb=" N VAL A 427 " --> pdb=" O VAL A 423 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 473 Processing helix chain 'A' and resid 475 through 488 Processing helix chain 'A' and resid 510 through 526 removed outlier: 3.994A pdb=" N ARG A 514 " --> pdb=" O SER A 510 " (cutoff:3.500A) Processing helix chain 'A' and resid 528 through 547 removed outlier: 4.230A pdb=" N ILE A 532 " --> pdb=" O ASN A 528 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLN A 533 " --> pdb=" O ALA A 529 " (cutoff:3.500A) Proline residue: A 534 - end of helix Processing helix chain 'A' and resid 553 through 563 removed outlier: 4.208A pdb=" N SER A 557 " --> pdb=" O PRO A 553 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N THR A 562 " --> pdb=" O ASN A 558 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N VAL A 563 " --> pdb=" O THR A 559 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 583 Proline residue: A 583 - end of helix Processing helix chain 'A' and resid 588 through 601 removed outlier: 4.409A pdb=" N ARG A 592 " --> pdb=" O PHE A 588 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TRP A 598 " --> pdb=" O ALA A 594 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N LEU A 599 " --> pdb=" O LEU A 595 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N TYR A 600 " --> pdb=" O ALA A 596 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASN A 601 " --> pdb=" O GLY A 597 " (cutoff:3.500A) Processing helix chain 'A' and resid 609 through 614 removed outlier: 4.425A pdb=" N TYR A 613 " --> pdb=" O ASP A 609 " (cutoff:3.500A) Proline residue: A 614 - end of helix No H-bonds generated for 'chain 'A' and resid 609 through 614' Processing helix chain 'A' and resid 622 through 637 Proline residue: A 637 - end of helix Processing helix chain 'A' and resid 643 through 657 removed outlier: 3.818A pdb=" N LEU A 652 " --> pdb=" O ALA A 648 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N VAL A 657 " --> pdb=" O ALA A 653 " (cutoff:3.500A) Processing helix chain 'A' and resid 685 through 691 removed outlier: 4.490A pdb=" N ILE A 691 " --> pdb=" O CYS A 687 " (cutoff:3.500A) Processing helix chain 'A' and resid 699 through 712 Processing helix chain 'A' and resid 759 through 778 Processing helix chain 'A' and resid 786 through 803 Processing helix chain 'A' and resid 806 through 813 Processing helix chain 'A' and resid 814 through 824 removed outlier: 3.762A pdb=" N GLU A 818 " --> pdb=" O LEU A 814 " (cutoff:3.500A) Proline residue: A 824 - end of helix Processing helix chain 'A' and resid 859 through 868 removed outlier: 4.938A pdb=" N SER A 865 " --> pdb=" O ALA A 861 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N THR A 866 " --> pdb=" O LEU A 862 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N THR A 867 " --> pdb=" O SER A 863 " (cutoff:3.500A) Processing helix chain 'A' and resid 878 through 889 removed outlier: 4.867A pdb=" N GLY A 889 " --> pdb=" O ALA A 885 " (cutoff:3.500A) Processing helix chain 'A' and resid 896 through 911 Proline residue: A 907 - end of helix removed outlier: 4.067A pdb=" N ALA A 910 " --> pdb=" O TYR A 906 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N ASP A 911 " --> pdb=" O PRO A 907 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 939 removed outlier: 3.849A pdb=" N SER A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASN A 917 " --> pdb=" O GLU A 913 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU A 918 " --> pdb=" O VAL A 914 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLN A 919 " --> pdb=" O PHE A 915 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLN A 937 " --> pdb=" O THR A 933 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ILE A 938 " --> pdb=" O LEU A 934 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER A 939 " --> pdb=" O VAL A 935 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 978 removed outlier: 3.641A pdb=" N ALA A 976 " --> pdb=" O SER A 972 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N PHE A 977 " --> pdb=" O MET A 973 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASP A 978 " --> pdb=" O LYS A 974 " (cutoff:3.500A) Processing helix chain 'A' and resid 984 through 991 removed outlier: 4.453A pdb=" N GLY A 990 " --> pdb=" O PRO A 986 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N ASP A 991 " --> pdb=" O LEU A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1018 through 1035 Processing helix chain 'A' and resid 1062 through 1067 removed outlier: 4.408A pdb=" N VAL A1066 " --> pdb=" O PRO A1062 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N PHE A1067 " --> pdb=" O PRO A1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1062 through 1067' Processing helix chain 'A' and resid 1111 through 1119 removed outlier: 3.524A pdb=" N TRP A1115 " --> pdb=" O PRO A1111 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASN A1118 " --> pdb=" O LEU A1114 " (cutoff:3.500A) Processing helix chain 'A' and resid 1120 through 1133 removed outlier: 3.753A pdb=" N GLN A1124 " --> pdb=" O ARG A1120 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N ALA A1128 " --> pdb=" O GLN A1124 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N TRP A1129 " --> pdb=" O GLN A1125 " (cutoff:3.500A) Processing helix chain 'A' and resid 1159 through 1170 Processing helix chain 'A' and resid 1228 through 1233 removed outlier: 3.680A pdb=" N TYR A1232 " --> pdb=" O PRO A1228 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ASN A1233 " --> pdb=" O VAL A1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1228 through 1233' Processing helix chain 'A' and resid 1266 through 1271 Processing helix chain 'B' and resid 192 through 207 removed outlier: 4.572A pdb=" N ALA B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLY B 207 " --> pdb=" O HIS B 203 " (cutoff:3.500A) Processing helix chain 'B' and resid 238 through 250 Processing helix chain 'B' and resid 286 through 291 removed outlier: 4.503A pdb=" N TYR B 290 " --> pdb=" O PHE B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 332 through 337 removed outlier: 3.837A pdb=" N LYS B 336 " --> pdb=" O ILE B 332 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N GLN B 337 " --> pdb=" O HIS B 333 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 332 through 337' Processing helix chain 'B' and resid 350 through 370 removed outlier: 3.986A pdb=" N PHE B 354 " --> pdb=" O ASN B 350 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N ARG B 355 " --> pdb=" O PRO B 351 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N ALA B 356 " --> pdb=" O LEU B 352 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASN B 369 " --> pdb=" O PHE B 365 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LEU B 370 " --> pdb=" O VAL B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 399 through 408 removed outlier: 4.345A pdb=" N TYR B 403 " --> pdb=" O ALA B 399 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N SER B 404 " --> pdb=" O GLU B 400 " (cutoff:3.500A) Proline residue: B 408 - end of helix Processing helix chain 'B' and resid 417 through 427 removed outlier: 3.700A pdb=" N SER B 425 " --> pdb=" O ASN B 421 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N CYS B 426 " --> pdb=" O PHE B 422 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N VAL B 427 " --> pdb=" O VAL B 423 " (cutoff:3.500A) Processing helix chain 'B' and resid 455 through 474 removed outlier: 3.621A pdb=" N VAL B 459 " --> pdb=" O ASP B 455 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N MET B 472 " --> pdb=" O ARG B 468 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASN B 473 " --> pdb=" O LEU B 469 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N ILE B 474 " --> pdb=" O ALA B 470 " (cutoff:3.500A) Processing helix chain 'B' and resid 475 through 488 Processing helix chain 'B' and resid 510 through 526 removed outlier: 4.055A pdb=" N ARG B 514 " --> pdb=" O SER B 510 " (cutoff:3.500A) Processing helix chain 'B' and resid 528 through 547 removed outlier: 6.752A pdb=" N ILE B 532 " --> pdb=" O ASN B 528 " (cutoff:3.500A) Proline residue: B 534 - end of helix Processing helix chain 'B' and resid 553 through 563 removed outlier: 3.924A pdb=" N SER B 557 " --> pdb=" O PRO B 553 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N THR B 562 " --> pdb=" O ASN B 558 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N VAL B 563 " --> pdb=" O THR B 559 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 582 removed outlier: 4.144A pdb=" N SER B 576 " --> pdb=" O SER B 572 " (cutoff:3.500A) Processing helix chain 'B' and resid 588 through 601 removed outlier: 4.974A pdb=" N ARG B 592 " --> pdb=" O PHE B 588 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N TRP B 598 " --> pdb=" O ALA B 594 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N LEU B 599 " --> pdb=" O LEU B 595 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR B 600 " --> pdb=" O ALA B 596 " (cutoff:3.500A) Processing helix chain 'B' and resid 609 through 614 removed outlier: 4.250A pdb=" N TYR B 613 " --> pdb=" O ASP B 609 " (cutoff:3.500A) Proline residue: B 614 - end of helix No H-bonds generated for 'chain 'B' and resid 609 through 614' Processing helix chain 'B' and resid 622 through 637 Proline residue: B 637 - end of helix Processing helix chain 'B' and resid 643 through 657 removed outlier: 4.482A pdb=" N LEU B 652 " --> pdb=" O ALA B 648 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA B 653 " --> pdb=" O PHE B 649 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL B 657 " --> pdb=" O ALA B 653 " (cutoff:3.500A) Processing helix chain 'B' and resid 685 through 691 removed outlier: 3.827A pdb=" N MET B 689 " --> pdb=" O PRO B 685 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ILE B 691 " --> pdb=" O CYS B 687 " (cutoff:3.500A) Processing helix chain 'B' and resid 699 through 712 removed outlier: 3.597A pdb=" N ALA B 706 " --> pdb=" O LEU B 702 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 778 Processing helix chain 'B' and resid 786 through 803 Processing helix chain 'B' and resid 806 through 813 Processing helix chain 'B' and resid 814 through 826 removed outlier: 3.785A pdb=" N GLU B 818 " --> pdb=" O LEU B 814 " (cutoff:3.500A) Proline residue: B 824 - end of helix Processing helix chain 'B' and resid 859 through 864 Processing helix chain 'B' and resid 878 through 889 removed outlier: 3.936A pdb=" N ILE B 882 " --> pdb=" O ASP B 878 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N GLY B 889 " --> pdb=" O ALA B 885 " (cutoff:3.500A) Processing helix chain 'B' and resid 896 through 910 Proline residue: B 907 - end of helix removed outlier: 4.883A pdb=" N ALA B 910 " --> pdb=" O TYR B 906 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 939 removed outlier: 3.665A pdb=" N GLN B 919 " --> pdb=" O PHE B 915 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE B 938 " --> pdb=" O LEU B 934 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 978 removed outlier: 4.728A pdb=" N PHE B 977 " --> pdb=" O MET B 973 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ASP B 978 " --> pdb=" O LYS B 974 " (cutoff:3.500A) Processing helix chain 'B' and resid 984 through 991 removed outlier: 4.630A pdb=" N GLY B 990 " --> pdb=" O PRO B 986 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N ASP B 991 " --> pdb=" O LEU B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1018 through 1035 Processing helix chain 'B' and resid 1062 through 1067 removed outlier: 4.590A pdb=" N VAL B1066 " --> pdb=" O PRO B1062 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N PHE B1067 " --> pdb=" O PRO B1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1062 through 1067' Processing helix chain 'B' and resid 1111 through 1119 removed outlier: 3.816A pdb=" N TRP B1115 " --> pdb=" O PRO B1111 " (cutoff:3.500A) Processing helix chain 'B' and resid 1120 through 1133 removed outlier: 3.768A pdb=" N GLN B1124 " --> pdb=" O ARG B1120 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLN B1125 " --> pdb=" O TYR B1121 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASP B1127 " --> pdb=" O ASN B1123 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ALA B1128 " --> pdb=" O GLN B1124 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N TRP B1129 " --> pdb=" O GLN B1125 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR B1132 " --> pdb=" O ALA B1128 " (cutoff:3.500A) Processing helix chain 'B' and resid 1159 through 1170 Processing helix chain 'B' and resid 1228 through 1233 removed outlier: 3.735A pdb=" N TYR B1232 " --> pdb=" O PRO B1228 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ASN B1233 " --> pdb=" O VAL B1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1228 through 1233' Processing helix chain 'B' and resid 1266 through 1271 removed outlier: 3.616A pdb=" N VAL B1270 " --> pdb=" O PRO B1266 " (cutoff:3.500A) Processing helix chain 'B' and resid 674 through 679 removed outlier: 3.596A pdb=" N PHE B 678 " --> pdb=" O ALA B 675 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N SER B 679 " --> pdb=" O SER B 676 " (cutoff:3.500A) Processing helix chain 'C' and resid 192 through 203 Processing helix chain 'C' and resid 213 through 228 Processing helix chain 'C' and resid 230 through 235 removed outlier: 6.664A pdb=" N VAL C 235 " --> pdb=" O PRO C 231 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 291 removed outlier: 4.221A pdb=" N TYR C 290 " --> pdb=" O PHE C 286 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ALA C 291 " --> pdb=" O THR C 287 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 286 through 291' Processing helix chain 'C' and resid 331 through 338 removed outlier: 4.117A pdb=" N PHE C 335 " --> pdb=" O ASN C 331 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLN C 337 " --> pdb=" O HIS C 333 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N LEU C 338 " --> pdb=" O LEU C 334 " (cutoff:3.500A) Processing helix chain 'C' and resid 350 through 370 removed outlier: 4.288A pdb=" N PHE C 354 " --> pdb=" O ASN C 350 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N ARG C 355 " --> pdb=" O PRO C 351 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ALA C 356 " --> pdb=" O LEU C 352 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N LEU C 370 " --> pdb=" O VAL C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 401 through 408 Proline residue: C 408 - end of helix Processing helix chain 'C' and resid 417 through 427 removed outlier: 5.241A pdb=" N VAL C 427 " --> pdb=" O VAL C 423 " (cutoff:3.500A) Processing helix chain 'C' and resid 455 through 473 Processing helix chain 'C' and resid 475 through 488 Processing helix chain 'C' and resid 510 through 526 removed outlier: 3.850A pdb=" N ARG C 514 " --> pdb=" O SER C 510 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE C 525 " --> pdb=" O ARG C 521 " (cutoff:3.500A) Processing helix chain 'C' and resid 528 through 547 removed outlier: 6.771A pdb=" N ILE C 532 " --> pdb=" O ASN C 528 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N GLN C 533 " --> pdb=" O ALA C 529 " (cutoff:3.500A) Proline residue: C 534 - end of helix Processing helix chain 'C' and resid 552 through 564 removed outlier: 4.640A pdb=" N ILE C 556 " --> pdb=" O ASP C 552 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N SER C 564 " --> pdb=" O MET C 560 " (cutoff:3.500A) Processing helix chain 'C' and resid 572 through 581 Processing helix chain 'C' and resid 589 through 601 removed outlier: 3.939A pdb=" N TRP C 598 " --> pdb=" O ALA C 594 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N LEU C 599 " --> pdb=" O LEU C 595 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N TYR C 600 " --> pdb=" O ALA C 596 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N ASN C 601 " --> pdb=" O GLY C 597 " (cutoff:3.500A) Processing helix chain 'C' and resid 622 through 637 removed outlier: 5.086A pdb=" N LEU C 626 " --> pdb=" O SER C 622 " (cutoff:3.500A) Proline residue: C 637 - end of helix Processing helix chain 'C' and resid 643 through 657 removed outlier: 4.171A pdb=" N LYS C 647 " --> pdb=" O CYS C 643 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA C 648 " --> pdb=" O ALA C 644 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N PHE C 649 " --> pdb=" O PRO C 645 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL C 657 " --> pdb=" O ALA C 653 " (cutoff:3.500A) Processing helix chain 'C' and resid 680 through 685 removed outlier: 4.135A pdb=" N TRP C 684 " --> pdb=" O THR C 680 " (cutoff:3.500A) Proline residue: C 685 - end of helix No H-bonds generated for 'chain 'C' and resid 680 through 685' Processing helix chain 'C' and resid 686 through 691 removed outlier: 4.534A pdb=" N ILE C 691 " --> pdb=" O CYS C 687 " (cutoff:3.500A) Processing helix chain 'C' and resid 699 through 712 Processing helix chain 'C' and resid 759 through 777 Processing helix chain 'C' and resid 786 through 803 removed outlier: 3.856A pdb=" N SER C 791 " --> pdb=" O GLN C 787 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N SER C 792 " --> pdb=" O SER C 788 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ARG C 794 " --> pdb=" O VAL C 790 " (cutoff:3.500A) Processing helix chain 'C' and resid 806 through 813 Processing helix chain 'C' and resid 814 through 824 Proline residue: C 824 - end of helix Processing helix chain 'C' and resid 859 through 867 removed outlier: 4.774A pdb=" N SER C 865 " --> pdb=" O ALA C 861 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N THR C 866 " --> pdb=" O LEU C 862 " (cutoff:3.500A) Processing helix chain 'C' and resid 878 through 889 removed outlier: 4.448A pdb=" N GLY C 889 " --> pdb=" O ALA C 885 " (cutoff:3.500A) Processing helix chain 'C' and resid 896 through 912 removed outlier: 4.325A pdb=" N TYR C 906 " --> pdb=" O ALA C 902 " (cutoff:3.500A) Proline residue: C 907 - end of helix removed outlier: 4.953A pdb=" N THR C 912 " --> pdb=" O MET C 908 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 939 removed outlier: 3.677A pdb=" N ASN C 917 " --> pdb=" O GLU C 913 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN C 937 " --> pdb=" O THR C 933 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ILE C 938 " --> pdb=" O LEU C 934 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 978 removed outlier: 4.182A pdb=" N PHE C 977 " --> pdb=" O MET C 973 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ASP C 978 " --> pdb=" O LYS C 974 " (cutoff:3.500A) Processing helix chain 'C' and resid 984 through 991 removed outlier: 4.082A pdb=" N SER C 989 " --> pdb=" O GLU C 985 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N GLY C 990 " --> pdb=" O PRO C 986 " (cutoff:3.500A) removed outlier: 5.665A pdb=" N ASP C 991 " --> pdb=" O LEU C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1018 through 1035 removed outlier: 3.925A pdb=" N HIS C1033 " --> pdb=" O GLU C1029 " (cutoff:3.500A) Processing helix chain 'C' and resid 1062 through 1067 removed outlier: 4.445A pdb=" N VAL C1066 " --> pdb=" O PRO C1062 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N PHE C1067 " --> pdb=" O PRO C1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1062 through 1067' Processing helix chain 'C' and resid 1111 through 1119 Processing helix chain 'C' and resid 1120 through 1133 removed outlier: 3.537A pdb=" N GLN C1124 " --> pdb=" O ARG C1120 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLN C1125 " --> pdb=" O TYR C1121 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N ALA C1128 " --> pdb=" O GLN C1124 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N TRP C1129 " --> pdb=" O GLN C1125 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE C1130 " --> pdb=" O PHE C1126 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS C1131 " --> pdb=" O ASP C1127 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N THR C1132 " --> pdb=" O ALA C1128 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY C1133 " --> pdb=" O TRP C1129 " (cutoff:3.500A) Processing helix chain 'C' and resid 1159 through 1170 Processing helix chain 'C' and resid 1228 through 1233 removed outlier: 3.798A pdb=" N TYR C1232 " --> pdb=" O PRO C1228 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ASN C1233 " --> pdb=" O VAL C1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1228 through 1233' Processing helix chain 'C' and resid 1266 through 1272 removed outlier: 4.708A pdb=" N MET C1272 " --> pdb=" O THR C1268 " (cutoff:3.500A) Processing helix chain 'C' and resid 609 through 614 removed outlier: 3.591A pdb=" N SER C 612 " --> pdb=" O ASP C 609 " (cutoff:3.500A) Proline residue: C 614 - end of helix Processing helix chain 'C' and resid 674 through 679 removed outlier: 3.881A pdb=" N PHE C 678 " --> pdb=" O ALA C 675 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N SER C 679 " --> pdb=" O SER C 676 " (cutoff:3.500A) Processing helix chain 'D' and resid 214 through 228 removed outlier: 4.063A pdb=" N ARG D 218 " --> pdb=" O SER D 214 " (cutoff:3.500A) Processing helix chain 'D' and resid 282 through 287 removed outlier: 4.413A pdb=" N PHE D 286 " --> pdb=" O ALA D 282 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N THR D 287 " --> pdb=" O TYR D 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 282 through 287' Processing helix chain 'D' and resid 331 through 337 removed outlier: 4.204A pdb=" N PHE D 335 " --> pdb=" O ASN D 331 " (cutoff:3.500A) Processing helix chain 'D' and resid 350 through 370 removed outlier: 4.112A pdb=" N PHE D 354 " --> pdb=" O ASN D 350 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ARG D 355 " --> pdb=" O PRO D 351 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ALA D 356 " --> pdb=" O LEU D 352 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN D 369 " --> pdb=" O PHE D 365 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N LEU D 370 " --> pdb=" O VAL D 366 " (cutoff:3.500A) Processing helix chain 'D' and resid 399 through 408 removed outlier: 3.678A pdb=" N SER D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR D 407 " --> pdb=" O TYR D 403 " (cutoff:3.500A) Proline residue: D 408 - end of helix Processing helix chain 'D' and resid 417 through 427 removed outlier: 3.962A pdb=" N CYS D 426 " --> pdb=" O PHE D 422 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N VAL D 427 " --> pdb=" O VAL D 423 " (cutoff:3.500A) Processing helix chain 'D' and resid 455 through 473 Processing helix chain 'D' and resid 475 through 488 Processing helix chain 'D' and resid 510 through 526 removed outlier: 4.008A pdb=" N ARG D 514 " --> pdb=" O SER D 510 " (cutoff:3.500A) Processing helix chain 'D' and resid 528 through 547 removed outlier: 6.197A pdb=" N ILE D 532 " --> pdb=" O ASN D 528 " (cutoff:3.500A) Proline residue: D 534 - end of helix Processing helix chain 'D' and resid 553 through 564 removed outlier: 4.981A pdb=" N SER D 564 " --> pdb=" O MET D 560 " (cutoff:3.500A) Processing helix chain 'D' and resid 572 through 581 Processing helix chain 'D' and resid 589 through 601 removed outlier: 3.527A pdb=" N VAL D 593 " --> pdb=" O SER D 589 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N TRP D 598 " --> pdb=" O ALA D 594 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N LEU D 599 " --> pdb=" O LEU D 595 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N TYR D 600 " --> pdb=" O ALA D 596 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ASN D 601 " --> pdb=" O GLY D 597 " (cutoff:3.500A) Processing helix chain 'D' and resid 622 through 637 Proline residue: D 637 - end of helix Processing helix chain 'D' and resid 643 through 657 removed outlier: 3.889A pdb=" N LEU D 652 " --> pdb=" O ALA D 648 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N VAL D 657 " --> pdb=" O ALA D 653 " (cutoff:3.500A) Processing helix chain 'D' and resid 674 through 679 removed outlier: 4.405A pdb=" N PHE D 678 " --> pdb=" O ARG D 674 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N SER D 679 " --> pdb=" O ALA D 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 674 through 679' Processing helix chain 'D' and resid 685 through 691 removed outlier: 4.186A pdb=" N ILE D 691 " --> pdb=" O CYS D 687 " (cutoff:3.500A) Processing helix chain 'D' and resid 699 through 712 Processing helix chain 'D' and resid 759 through 783 removed outlier: 5.528A pdb=" N GLN D 779 " --> pdb=" O LEU D 775 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N ARG D 780 " --> pdb=" O VAL D 776 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N TYR D 781 " --> pdb=" O ASP D 777 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLN D 782 " --> pdb=" O ASN D 778 " (cutoff:3.500A) Proline residue: D 783 - end of helix Processing helix chain 'D' and resid 786 through 803 Processing helix chain 'D' and resid 806 through 813 Processing helix chain 'D' and resid 814 through 824 Proline residue: D 824 - end of helix Processing helix chain 'D' and resid 859 through 868 removed outlier: 5.373A pdb=" N SER D 865 " --> pdb=" O ALA D 861 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N THR D 866 " --> pdb=" O LEU D 862 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N THR D 867 " --> pdb=" O SER D 863 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ASN D 868 " --> pdb=" O LEU D 864 " (cutoff:3.500A) Processing helix chain 'D' and resid 878 through 888 Processing helix chain 'D' and resid 896 through 911 Proline residue: D 907 - end of helix removed outlier: 4.446A pdb=" N ASP D 911 " --> pdb=" O PRO D 907 " (cutoff:3.500A) Processing helix chain 'D' and resid 912 through 939 removed outlier: 4.420A pdb=" N SER D 916 " --> pdb=" O THR D 912 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN D 917 " --> pdb=" O GLU D 913 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU D 918 " --> pdb=" O VAL D 914 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE D 923 " --> pdb=" O GLN D 919 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN D 937 " --> pdb=" O THR D 933 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ILE D 938 " --> pdb=" O LEU D 934 " (cutoff:3.500A) Processing helix chain 'D' and resid 958 through 978 removed outlier: 4.692A pdb=" N PHE D 977 " --> pdb=" O MET D 973 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASP D 978 " --> pdb=" O LYS D 974 " (cutoff:3.500A) Processing helix chain 'D' and resid 984 through 989 removed outlier: 4.156A pdb=" N SER D 989 " --> pdb=" O GLU D 985 " (cutoff:3.500A) Processing helix chain 'D' and resid 1018 through 1035 Processing helix chain 'D' and resid 1062 through 1067 removed outlier: 4.397A pdb=" N VAL D1066 " --> pdb=" O PRO D1062 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N PHE D1067 " --> pdb=" O PRO D1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1062 through 1067' Processing helix chain 'D' and resid 1111 through 1119 removed outlier: 3.715A pdb=" N TRP D1115 " --> pdb=" O PRO D1111 " (cutoff:3.500A) Processing helix chain 'D' and resid 1120 through 1126 removed outlier: 3.664A pdb=" N GLN D1124 " --> pdb=" O ARG D1120 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLN D1125 " --> pdb=" O TYR D1121 " (cutoff:3.500A) Processing helix chain 'D' and resid 1127 through 1133 removed outlier: 3.511A pdb=" N THR D1132 " --> pdb=" O ALA D1128 " (cutoff:3.500A) Processing helix chain 'D' and resid 1159 through 1170 removed outlier: 3.876A pdb=" N ALA D1165 " --> pdb=" O ASN D1161 " (cutoff:3.500A) Processing helix chain 'D' and resid 1228 through 1233 Processing helix chain 'D' and resid 1266 through 1272 removed outlier: 5.415A pdb=" N MET D1272 " --> pdb=" O THR D1268 " (cutoff:3.500A) Processing helix chain 'E' and resid 216 through 230 removed outlier: 4.656A pdb=" N HIS E 230 " --> pdb=" O SER E 226 " (cutoff:3.500A) Processing helix chain 'E' and resid 239 through 249 Processing helix chain 'E' and resid 286 through 291 removed outlier: 3.929A pdb=" N TYR E 290 " --> pdb=" O PHE E 286 " (cutoff:3.500A) Processing helix chain 'E' and resid 331 through 337 removed outlier: 4.159A pdb=" N PHE E 335 " --> pdb=" O ASN E 331 " (cutoff:3.500A) Processing helix chain 'E' and resid 350 through 370 removed outlier: 3.860A pdb=" N PHE E 354 " --> pdb=" O ASN E 350 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N ARG E 355 " --> pdb=" O PRO E 351 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N ALA E 356 " --> pdb=" O LEU E 352 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASN E 369 " --> pdb=" O PHE E 365 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LEU E 370 " --> pdb=" O VAL E 366 " (cutoff:3.500A) Processing helix chain 'E' and resid 399 through 408 removed outlier: 3.911A pdb=" N TYR E 403 " --> pdb=" O ALA E 399 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N SER E 404 " --> pdb=" O GLU E 400 " (cutoff:3.500A) Proline residue: E 408 - end of helix Processing helix chain 'E' and resid 417 through 427 removed outlier: 4.037A pdb=" N SER E 425 " --> pdb=" O ASN E 421 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N CYS E 426 " --> pdb=" O PHE E 422 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N VAL E 427 " --> pdb=" O VAL E 423 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 473 Processing helix chain 'E' and resid 475 through 488 Processing helix chain 'E' and resid 510 through 526 removed outlier: 3.664A pdb=" N ARG E 514 " --> pdb=" O SER E 510 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLY E 526 " --> pdb=" O VAL E 522 " (cutoff:3.500A) Processing helix chain 'E' and resid 528 through 547 removed outlier: 6.729A pdb=" N ILE E 532 " --> pdb=" O ASN E 528 " (cutoff:3.500A) Proline residue: E 534 - end of helix Processing helix chain 'E' and resid 554 through 564 removed outlier: 4.645A pdb=" N MET E 560 " --> pdb=" O ILE E 556 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N THR E 562 " --> pdb=" O ASN E 558 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N VAL E 563 " --> pdb=" O THR E 559 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N SER E 564 " --> pdb=" O MET E 560 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 582 removed outlier: 5.718A pdb=" N ARG E 582 " --> pdb=" O LEU E 578 " (cutoff:3.500A) Processing helix chain 'E' and resid 585 through 601 removed outlier: 4.875A pdb=" N SER E 589 " --> pdb=" O ASN E 585 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER E 590 " --> pdb=" O SER E 586 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N TRP E 598 " --> pdb=" O ALA E 594 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N LEU E 599 " --> pdb=" O LEU E 595 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N TYR E 600 " --> pdb=" O ALA E 596 " (cutoff:3.500A) Processing helix chain 'E' and resid 609 through 614 removed outlier: 4.268A pdb=" N TYR E 613 " --> pdb=" O ASP E 609 " (cutoff:3.500A) Proline residue: E 614 - end of helix No H-bonds generated for 'chain 'E' and resid 609 through 614' Processing helix chain 'E' and resid 622 through 637 Proline residue: E 637 - end of helix Processing helix chain 'E' and resid 643 through 657 removed outlier: 3.883A pdb=" N LEU E 652 " --> pdb=" O ALA E 648 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N VAL E 657 " --> pdb=" O ALA E 653 " (cutoff:3.500A) Processing helix chain 'E' and resid 685 through 691 removed outlier: 4.699A pdb=" N ILE E 691 " --> pdb=" O CYS E 687 " (cutoff:3.500A) Processing helix chain 'E' and resid 699 through 712 Processing helix chain 'E' and resid 759 through 779 removed outlier: 5.458A pdb=" N GLN E 779 " --> pdb=" O LEU E 775 " (cutoff:3.500A) Processing helix chain 'E' and resid 786 through 803 removed outlier: 5.644A pdb=" N VAL E 790 " --> pdb=" O THR E 786 " (cutoff:3.500A) Processing helix chain 'E' and resid 806 through 813 Processing helix chain 'E' and resid 814 through 824 Proline residue: E 824 - end of helix Processing helix chain 'E' and resid 859 through 865 removed outlier: 5.131A pdb=" N SER E 865 " --> pdb=" O ALA E 861 " (cutoff:3.500A) Processing helix chain 'E' and resid 878 through 889 removed outlier: 3.682A pdb=" N ILE E 882 " --> pdb=" O ASP E 878 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N GLY E 889 " --> pdb=" O ALA E 885 " (cutoff:3.500A) Processing helix chain 'E' and resid 896 through 911 removed outlier: 4.158A pdb=" N TYR E 906 " --> pdb=" O ALA E 902 " (cutoff:3.500A) Proline residue: E 907 - end of helix removed outlier: 4.461A pdb=" N ALA E 910 " --> pdb=" O TYR E 906 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N ASP E 911 " --> pdb=" O PRO E 907 " (cutoff:3.500A) Processing helix chain 'E' and resid 912 through 939 removed outlier: 4.944A pdb=" N LEU E 918 " --> pdb=" O VAL E 914 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN E 919 " --> pdb=" O PHE E 915 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG E 920 " --> pdb=" O SER E 916 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLN E 937 " --> pdb=" O THR E 933 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE E 938 " --> pdb=" O LEU E 934 " (cutoff:3.500A) Processing helix chain 'E' and resid 958 through 978 removed outlier: 4.386A pdb=" N PHE E 977 " --> pdb=" O MET E 973 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ASP E 978 " --> pdb=" O LYS E 974 " (cutoff:3.500A) Processing helix chain 'E' and resid 984 through 991 removed outlier: 3.883A pdb=" N LEU E 988 " --> pdb=" O LEU E 984 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER E 989 " --> pdb=" O GLU E 985 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N GLY E 990 " --> pdb=" O PRO E 986 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N ASP E 991 " --> pdb=" O LEU E 987 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 984 through 991' Processing helix chain 'E' and resid 1018 through 1035 removed outlier: 3.710A pdb=" N HIS E1033 " --> pdb=" O GLU E1029 " (cutoff:3.500A) Processing helix chain 'E' and resid 1062 through 1067 removed outlier: 4.313A pdb=" N VAL E1066 " --> pdb=" O PRO E1062 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N PHE E1067 " --> pdb=" O PRO E1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1062 through 1067' Processing helix chain 'E' and resid 1111 through 1119 removed outlier: 3.716A pdb=" N TRP E1115 " --> pdb=" O PRO E1111 " (cutoff:3.500A) Processing helix chain 'E' and resid 1120 through 1133 removed outlier: 3.678A pdb=" N GLN E1124 " --> pdb=" O ARG E1120 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N ALA E1128 " --> pdb=" O GLN E1124 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N TRP E1129 " --> pdb=" O GLN E1125 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR E1132 " --> pdb=" O ALA E1128 " (cutoff:3.500A) Processing helix chain 'E' and resid 1159 through 1170 Processing helix chain 'E' and resid 1228 through 1233 removed outlier: 3.525A pdb=" N TYR E1232 " --> pdb=" O PRO E1228 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN E1233 " --> pdb=" O VAL E1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1228 through 1233' Processing helix chain 'E' and resid 1266 through 1272 removed outlier: 4.400A pdb=" N MET E1272 " --> pdb=" O THR E1268 " (cutoff:3.500A) Processing helix chain 'E' and resid 674 through 679 removed outlier: 3.918A pdb=" N PHE E 678 " --> pdb=" O ALA E 675 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N SER E 679 " --> pdb=" O SER E 676 " (cutoff:3.500A) Processing helix chain 'H' and resid 26 through 36 removed outlier: 5.062A pdb=" N ALA H 36 " --> pdb=" O SER H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 69 through 74 Processing helix chain 'H' and resid 78 through 101 Processing helix chain 'H' and resid 102 through 107 Processing helix chain 'H' and resid 112 through 126 Processing helix chain 'H' and resid 129 through 134 Proline residue: H 134 - end of helix Processing helix chain 'H' and resid 143 through 149 removed outlier: 4.192A pdb=" N THR H 149 " --> pdb=" O ASP H 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 203 through 214 removed outlier: 4.227A pdb=" N THR H 213 " --> pdb=" O ARG H 209 " (cutoff:3.500A) Processing helix chain 'H' and resid 250 through 270 removed outlier: 3.632A pdb=" N VAL H 268 " --> pdb=" O PHE H 264 " (cutoff:3.500A) Processing helix chain 'H' and resid 287 through 292 removed outlier: 4.370A pdb=" N TYR H 291 " --> pdb=" O TRP H 287 " (cutoff:3.500A) Processing helix chain 'H' and resid 296 through 311 Processing helix chain 'H' and resid 323 through 337 removed outlier: 4.003A pdb=" N SER H 336 " --> pdb=" O SER H 332 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N ASP H 337 " --> pdb=" O GLN H 333 " (cutoff:3.500A) Processing helix chain 'H' and resid 360 through 366 removed outlier: 4.784A pdb=" N GLN H 366 " --> pdb=" O ASP H 362 " (cutoff:3.500A) Processing helix chain 'H' and resid 406 through 418 Processing helix chain 'H' and resid 462 through 476 Processing helix chain 'H' and resid 480 through 495 removed outlier: 4.609A pdb=" N GLN H 495 " --> pdb=" O LYS H 491 " (cutoff:3.500A) Processing helix chain 'H' and resid 528 through 536 Proline residue: H 532 - end of helix Processing helix chain 'H' and resid 579 through 584 removed outlier: 5.067A pdb=" N ASP H 583 " --> pdb=" O ASP H 579 " (cutoff:3.500A) Processing helix chain 'H' and resid 587 through 606 removed outlier: 3.897A pdb=" N THR H 606 " --> pdb=" O CYS H 602 " (cutoff:3.500A) Processing helix chain 'H' and resid 620 through 635 removed outlier: 4.554A pdb=" N LEU H 632 " --> pdb=" O GLU H 628 " (cutoff:3.500A) Proline residue: H 633 - end of helix Processing helix chain 'H' and resid 667 through 692 removed outlier: 3.844A pdb=" N GLN H 690 " --> pdb=" O ALA H 686 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU H 691 " --> pdb=" O ILE H 687 " (cutoff:3.500A) Proline residue: H 692 - end of helix Processing helix chain 'H' and resid 720 through 735 Processing helix chain 'H' and resid 759 through 770 removed outlier: 3.569A pdb=" N LEU H 769 " --> pdb=" O ARG H 765 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N ARG H 770 " --> pdb=" O LYS H 766 " (cutoff:3.500A) Processing helix chain 'H' and resid 776 through 782 removed outlier: 4.801A pdb=" N LEU H 780 " --> pdb=" O ASP H 776 " (cutoff:3.500A) Processing helix chain 'H' and resid 802 through 820 removed outlier: 5.456A pdb=" N TYR H 820 " --> pdb=" O SER H 816 " (cutoff:3.500A) Processing helix chain 'H' and resid 834 through 840 removed outlier: 4.529A pdb=" N GLU H 838 " --> pdb=" O ALA H 834 " (cutoff:3.500A) Processing helix chain 'H' and resid 876 through 882 removed outlier: 3.997A pdb=" N GLY H 880 " --> pdb=" O GLY H 876 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG H 882 " --> pdb=" O ILE H 878 " (cutoff:3.500A) Processing helix chain 'H' and resid 890 through 900 removed outlier: 3.719A pdb=" N ALA H 894 " --> pdb=" O LEU H 890 " (cutoff:3.500A) Processing helix chain 'H' and resid 902 through 918 removed outlier: 4.945A pdb=" N THR H 918 " --> pdb=" O LEU H 914 " (cutoff:3.500A) Processing helix chain 'H' and resid 962 through 974 Processing helix chain 'H' and resid 990 through 998 removed outlier: 3.867A pdb=" N ALA H 994 " --> pdb=" O TRP H 990 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU H 997 " --> pdb=" O LEU H 993 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N SER H 998 " --> pdb=" O ALA H 994 " (cutoff:3.500A) Processing helix chain 'H' and resid 1002 through 1017 removed outlier: 4.010A pdb=" N VAL H1006 " --> pdb=" O SER H1002 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N TYR H1015 " --> pdb=" O LEU H1011 " (cutoff:3.500A) Proline residue: H1017 - end of helix Processing helix chain 'I' and resid 26 through 36 removed outlier: 5.061A pdb=" N ALA I 36 " --> pdb=" O SER I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 74 Processing helix chain 'I' and resid 78 through 101 Processing helix chain 'I' and resid 102 through 107 Processing helix chain 'I' and resid 112 through 126 Processing helix chain 'I' and resid 129 through 134 Proline residue: I 134 - end of helix Processing helix chain 'I' and resid 143 through 149 removed outlier: 4.193A pdb=" N THR I 149 " --> pdb=" O ASP I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 214 removed outlier: 4.228A pdb=" N THR I 213 " --> pdb=" O ARG I 209 " (cutoff:3.500A) Processing helix chain 'I' and resid 250 through 270 removed outlier: 3.632A pdb=" N VAL I 268 " --> pdb=" O PHE I 264 " (cutoff:3.500A) Processing helix chain 'I' and resid 287 through 292 removed outlier: 4.370A pdb=" N TYR I 291 " --> pdb=" O TRP I 287 " (cutoff:3.500A) Processing helix chain 'I' and resid 296 through 311 Processing helix chain 'I' and resid 323 through 337 removed outlier: 4.005A pdb=" N SER I 336 " --> pdb=" O SER I 332 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP I 337 " --> pdb=" O GLN I 333 " (cutoff:3.500A) Processing helix chain 'I' and resid 360 through 366 removed outlier: 4.784A pdb=" N GLN I 366 " --> pdb=" O ASP I 362 " (cutoff:3.500A) Processing helix chain 'I' and resid 406 through 418 Processing helix chain 'I' and resid 462 through 476 Processing helix chain 'I' and resid 480 through 495 removed outlier: 4.610A pdb=" N GLN I 495 " --> pdb=" O LYS I 491 " (cutoff:3.500A) Processing helix chain 'I' and resid 528 through 536 Proline residue: I 532 - end of helix Processing helix chain 'I' and resid 579 through 584 removed outlier: 5.068A pdb=" N ASP I 583 " --> pdb=" O ASP I 579 " (cutoff:3.500A) Processing helix chain 'I' and resid 587 through 606 removed outlier: 3.897A pdb=" N THR I 606 " --> pdb=" O CYS I 602 " (cutoff:3.500A) Processing helix chain 'I' and resid 620 through 635 removed outlier: 4.554A pdb=" N LEU I 632 " --> pdb=" O GLU I 628 " (cutoff:3.500A) Proline residue: I 633 - end of helix Processing helix chain 'I' and resid 667 through 692 removed outlier: 3.844A pdb=" N GLN I 690 " --> pdb=" O ALA I 686 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU I 691 " --> pdb=" O ILE I 687 " (cutoff:3.500A) Proline residue: I 692 - end of helix Processing helix chain 'I' and resid 720 through 735 Processing helix chain 'I' and resid 759 through 770 removed outlier: 3.568A pdb=" N LEU I 769 " --> pdb=" O ARG I 765 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N ARG I 770 " --> pdb=" O LYS I 766 " (cutoff:3.500A) Processing helix chain 'I' and resid 776 through 782 removed outlier: 4.801A pdb=" N LEU I 780 " --> pdb=" O ASP I 776 " (cutoff:3.500A) Processing helix chain 'I' and resid 802 through 820 removed outlier: 5.457A pdb=" N TYR I 820 " --> pdb=" O SER I 816 " (cutoff:3.500A) Processing helix chain 'I' and resid 834 through 840 removed outlier: 4.529A pdb=" N GLU I 838 " --> pdb=" O ALA I 834 " (cutoff:3.500A) Processing helix chain 'I' and resid 876 through 882 removed outlier: 3.997A pdb=" N GLY I 880 " --> pdb=" O GLY I 876 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ARG I 882 " --> pdb=" O ILE I 878 " (cutoff:3.500A) Processing helix chain 'I' and resid 890 through 900 removed outlier: 3.719A pdb=" N ALA I 894 " --> pdb=" O LEU I 890 " (cutoff:3.500A) Processing helix chain 'I' and resid 902 through 918 removed outlier: 4.946A pdb=" N THR I 918 " --> pdb=" O LEU I 914 " (cutoff:3.500A) Processing helix chain 'I' and resid 962 through 974 Processing helix chain 'I' and resid 990 through 998 removed outlier: 3.868A pdb=" N ALA I 994 " --> pdb=" O TRP I 990 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU I 997 " --> pdb=" O LEU I 993 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N SER I 998 " --> pdb=" O ALA I 994 " (cutoff:3.500A) Processing helix chain 'I' and resid 1002 through 1017 removed outlier: 4.010A pdb=" N VAL I1006 " --> pdb=" O SER I1002 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N TYR I1015 " --> pdb=" O LEU I1011 " (cutoff:3.500A) Proline residue: I1017 - end of helix Processing helix chain 'J' and resid 26 through 36 removed outlier: 5.061A pdb=" N ALA J 36 " --> pdb=" O SER J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 69 through 74 Processing helix chain 'J' and resid 78 through 101 Processing helix chain 'J' and resid 102 through 107 Processing helix chain 'J' and resid 112 through 126 Processing helix chain 'J' and resid 129 through 134 Proline residue: J 134 - end of helix Processing helix chain 'J' and resid 143 through 149 removed outlier: 4.193A pdb=" N THR J 149 " --> pdb=" O ASP J 145 " (cutoff:3.500A) Processing helix chain 'J' and resid 203 through 214 removed outlier: 4.227A pdb=" N THR J 213 " --> pdb=" O ARG J 209 " (cutoff:3.500A) Processing helix chain 'J' and resid 250 through 270 removed outlier: 3.632A pdb=" N VAL J 268 " --> pdb=" O PHE J 264 " (cutoff:3.500A) Processing helix chain 'J' and resid 287 through 292 removed outlier: 4.370A pdb=" N TYR J 291 " --> pdb=" O TRP J 287 " (cutoff:3.500A) Processing helix chain 'J' and resid 296 through 311 Processing helix chain 'J' and resid 323 through 337 removed outlier: 4.003A pdb=" N SER J 336 " --> pdb=" O SER J 332 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N ASP J 337 " --> pdb=" O GLN J 333 " (cutoff:3.500A) Processing helix chain 'J' and resid 360 through 366 removed outlier: 4.784A pdb=" N GLN J 366 " --> pdb=" O ASP J 362 " (cutoff:3.500A) Processing helix chain 'J' and resid 406 through 418 Processing helix chain 'J' and resid 462 through 476 Processing helix chain 'J' and resid 480 through 495 removed outlier: 4.610A pdb=" N GLN J 495 " --> pdb=" O LYS J 491 " (cutoff:3.500A) Processing helix chain 'J' and resid 528 through 536 Proline residue: J 532 - end of helix Processing helix chain 'J' and resid 579 through 584 removed outlier: 5.409A pdb=" N ASP J 583 " --> pdb=" O ASP J 579 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N GLY J 584 " --> pdb=" O GLN J 580 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 579 through 584' Processing helix chain 'J' and resid 587 through 606 removed outlier: 3.896A pdb=" N THR J 606 " --> pdb=" O CYS J 602 " (cutoff:3.500A) Processing helix chain 'J' and resid 620 through 635 removed outlier: 4.553A pdb=" N LEU J 632 " --> pdb=" O GLU J 628 " (cutoff:3.500A) Proline residue: J 633 - end of helix Processing helix chain 'J' and resid 667 through 692 removed outlier: 3.845A pdb=" N GLN J 690 " --> pdb=" O ALA J 686 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU J 691 " --> pdb=" O ILE J 687 " (cutoff:3.500A) Proline residue: J 692 - end of helix Processing helix chain 'J' and resid 720 through 735 Processing helix chain 'J' and resid 759 through 770 removed outlier: 3.568A pdb=" N LEU J 769 " --> pdb=" O ARG J 765 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N ARG J 770 " --> pdb=" O LYS J 766 " (cutoff:3.500A) Processing helix chain 'J' and resid 776 through 782 removed outlier: 4.800A pdb=" N LEU J 780 " --> pdb=" O ASP J 776 " (cutoff:3.500A) Processing helix chain 'J' and resid 802 through 820 removed outlier: 5.457A pdb=" N TYR J 820 " --> pdb=" O SER J 816 " (cutoff:3.500A) Processing helix chain 'J' and resid 834 through 840 removed outlier: 4.528A pdb=" N GLU J 838 " --> pdb=" O ALA J 834 " (cutoff:3.500A) Processing helix chain 'J' and resid 876 through 882 removed outlier: 3.996A pdb=" N GLY J 880 " --> pdb=" O GLY J 876 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG J 882 " --> pdb=" O ILE J 878 " (cutoff:3.500A) Processing helix chain 'J' and resid 890 through 900 removed outlier: 3.720A pdb=" N ALA J 894 " --> pdb=" O LEU J 890 " (cutoff:3.500A) Processing helix chain 'J' and resid 902 through 918 removed outlier: 4.946A pdb=" N THR J 918 " --> pdb=" O LEU J 914 " (cutoff:3.500A) Processing helix chain 'J' and resid 962 through 974 Processing helix chain 'J' and resid 990 through 998 removed outlier: 3.868A pdb=" N ALA J 994 " --> pdb=" O TRP J 990 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU J 997 " --> pdb=" O LEU J 993 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N SER J 998 " --> pdb=" O ALA J 994 " (cutoff:3.500A) Processing helix chain 'J' and resid 1002 through 1017 removed outlier: 4.010A pdb=" N VAL J1006 " --> pdb=" O SER J1002 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N TYR J1015 " --> pdb=" O LEU J1011 " (cutoff:3.500A) Proline residue: J1017 - end of helix Processing helix chain 'K' and resid 26 through 36 removed outlier: 5.061A pdb=" N ALA K 36 " --> pdb=" O SER K 32 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 74 Processing helix chain 'K' and resid 78 through 101 Processing helix chain 'K' and resid 102 through 107 Processing helix chain 'K' and resid 112 through 126 Processing helix chain 'K' and resid 129 through 134 Proline residue: K 134 - end of helix Processing helix chain 'K' and resid 143 through 149 removed outlier: 4.193A pdb=" N THR K 149 " --> pdb=" O ASP K 145 " (cutoff:3.500A) Processing helix chain 'K' and resid 203 through 214 removed outlier: 4.227A pdb=" N THR K 213 " --> pdb=" O ARG K 209 " (cutoff:3.500A) Processing helix chain 'K' and resid 250 through 270 removed outlier: 3.632A pdb=" N VAL K 268 " --> pdb=" O PHE K 264 " (cutoff:3.500A) Processing helix chain 'K' and resid 287 through 292 removed outlier: 4.370A pdb=" N TYR K 291 " --> pdb=" O TRP K 287 " (cutoff:3.500A) Processing helix chain 'K' and resid 296 through 311 Processing helix chain 'K' and resid 323 through 337 removed outlier: 4.003A pdb=" N SER K 336 " --> pdb=" O SER K 332 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ASP K 337 " --> pdb=" O GLN K 333 " (cutoff:3.500A) Processing helix chain 'K' and resid 360 through 366 removed outlier: 4.784A pdb=" N GLN K 366 " --> pdb=" O ASP K 362 " (cutoff:3.500A) Processing helix chain 'K' and resid 406 through 418 Processing helix chain 'K' and resid 462 through 476 Processing helix chain 'K' and resid 480 through 495 removed outlier: 4.609A pdb=" N GLN K 495 " --> pdb=" O LYS K 491 " (cutoff:3.500A) Processing helix chain 'K' and resid 528 through 536 Proline residue: K 532 - end of helix Processing helix chain 'K' and resid 579 through 584 removed outlier: 5.068A pdb=" N ASP K 583 " --> pdb=" O ASP K 579 " (cutoff:3.500A) Processing helix chain 'K' and resid 587 through 606 removed outlier: 3.895A pdb=" N THR K 606 " --> pdb=" O CYS K 602 " (cutoff:3.500A) Processing helix chain 'K' and resid 620 through 635 removed outlier: 4.554A pdb=" N LEU K 632 " --> pdb=" O GLU K 628 " (cutoff:3.500A) Proline residue: K 633 - end of helix Processing helix chain 'K' and resid 667 through 692 removed outlier: 3.843A pdb=" N GLN K 690 " --> pdb=" O ALA K 686 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU K 691 " --> pdb=" O ILE K 687 " (cutoff:3.500A) Proline residue: K 692 - end of helix Processing helix chain 'K' and resid 720 through 735 Processing helix chain 'K' and resid 759 through 770 removed outlier: 3.567A pdb=" N LEU K 769 " --> pdb=" O ARG K 765 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N ARG K 770 " --> pdb=" O LYS K 766 " (cutoff:3.500A) Processing helix chain 'K' and resid 776 through 782 removed outlier: 4.800A pdb=" N LEU K 780 " --> pdb=" O ASP K 776 " (cutoff:3.500A) Processing helix chain 'K' and resid 802 through 820 removed outlier: 5.457A pdb=" N TYR K 820 " --> pdb=" O SER K 816 " (cutoff:3.500A) Processing helix chain 'K' and resid 834 through 840 removed outlier: 4.529A pdb=" N GLU K 838 " --> pdb=" O ALA K 834 " (cutoff:3.500A) Processing helix chain 'K' and resid 876 through 882 removed outlier: 3.997A pdb=" N GLY K 880 " --> pdb=" O GLY K 876 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ARG K 882 " --> pdb=" O ILE K 878 " (cutoff:3.500A) Processing helix chain 'K' and resid 890 through 900 removed outlier: 3.719A pdb=" N ALA K 894 " --> pdb=" O LEU K 890 " (cutoff:3.500A) Processing helix chain 'K' and resid 902 through 918 removed outlier: 4.946A pdb=" N THR K 918 " --> pdb=" O LEU K 914 " (cutoff:3.500A) Processing helix chain 'K' and resid 962 through 974 Processing helix chain 'K' and resid 990 through 998 removed outlier: 3.866A pdb=" N ALA K 994 " --> pdb=" O TRP K 990 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU K 997 " --> pdb=" O LEU K 993 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N SER K 998 " --> pdb=" O ALA K 994 " (cutoff:3.500A) Processing helix chain 'K' and resid 1002 through 1017 removed outlier: 4.010A pdb=" N VAL K1006 " --> pdb=" O SER K1002 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N TYR K1015 " --> pdb=" O LEU K1011 " (cutoff:3.500A) Proline residue: K1017 - end of helix Processing helix chain 'L' and resid 26 through 36 removed outlier: 5.061A pdb=" N ALA L 36 " --> pdb=" O SER L 32 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 74 Processing helix chain 'L' and resid 78 through 101 Processing helix chain 'L' and resid 102 through 107 Processing helix chain 'L' and resid 112 through 126 Processing helix chain 'L' and resid 129 through 134 Proline residue: L 134 - end of helix Processing helix chain 'L' and resid 143 through 149 removed outlier: 4.192A pdb=" N THR L 149 " --> pdb=" O ASP L 145 " (cutoff:3.500A) Processing helix chain 'L' and resid 203 through 214 removed outlier: 4.227A pdb=" N THR L 213 " --> pdb=" O ARG L 209 " (cutoff:3.500A) Processing helix chain 'L' and resid 250 through 270 removed outlier: 3.632A pdb=" N VAL L 268 " --> pdb=" O PHE L 264 " (cutoff:3.500A) Processing helix chain 'L' and resid 287 through 292 removed outlier: 4.369A pdb=" N TYR L 291 " --> pdb=" O TRP L 287 " (cutoff:3.500A) Processing helix chain 'L' and resid 296 through 311 Processing helix chain 'L' and resid 323 through 337 removed outlier: 4.004A pdb=" N SER L 336 " --> pdb=" O SER L 332 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N ASP L 337 " --> pdb=" O GLN L 333 " (cutoff:3.500A) Processing helix chain 'L' and resid 360 through 366 removed outlier: 4.784A pdb=" N GLN L 366 " --> pdb=" O ASP L 362 " (cutoff:3.500A) Processing helix chain 'L' and resid 406 through 418 Processing helix chain 'L' and resid 462 through 476 Processing helix chain 'L' and resid 480 through 495 removed outlier: 4.610A pdb=" N GLN L 495 " --> pdb=" O LYS L 491 " (cutoff:3.500A) Processing helix chain 'L' and resid 528 through 536 Proline residue: L 532 - end of helix Processing helix chain 'L' and resid 579 through 584 removed outlier: 5.067A pdb=" N ASP L 583 " --> pdb=" O ASP L 579 " (cutoff:3.500A) Processing helix chain 'L' and resid 587 through 606 removed outlier: 3.897A pdb=" N THR L 606 " --> pdb=" O CYS L 602 " (cutoff:3.500A) Processing helix chain 'L' and resid 620 through 635 removed outlier: 4.553A pdb=" N LEU L 632 " --> pdb=" O GLU L 628 " (cutoff:3.500A) Proline residue: L 633 - end of helix Processing helix chain 'L' and resid 667 through 692 removed outlier: 3.845A pdb=" N GLN L 690 " --> pdb=" O ALA L 686 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU L 691 " --> pdb=" O ILE L 687 " (cutoff:3.500A) Proline residue: L 692 - end of helix Processing helix chain 'L' and resid 720 through 735 Processing helix chain 'L' and resid 759 through 770 removed outlier: 3.567A pdb=" N LEU L 769 " --> pdb=" O ARG L 765 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N ARG L 770 " --> pdb=" O LYS L 766 " (cutoff:3.500A) Processing helix chain 'L' and resid 776 through 782 removed outlier: 4.801A pdb=" N LEU L 780 " --> pdb=" O ASP L 776 " (cutoff:3.500A) Processing helix chain 'L' and resid 802 through 820 removed outlier: 5.457A pdb=" N TYR L 820 " --> pdb=" O SER L 816 " (cutoff:3.500A) Processing helix chain 'L' and resid 834 through 840 removed outlier: 4.529A pdb=" N GLU L 838 " --> pdb=" O ALA L 834 " (cutoff:3.500A) Processing helix chain 'L' and resid 876 through 882 removed outlier: 3.997A pdb=" N GLY L 880 " --> pdb=" O GLY L 876 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ARG L 882 " --> pdb=" O ILE L 878 " (cutoff:3.500A) Processing helix chain 'L' and resid 890 through 900 removed outlier: 3.719A pdb=" N ALA L 894 " --> pdb=" O LEU L 890 " (cutoff:3.500A) Processing helix chain 'L' and resid 902 through 918 removed outlier: 4.947A pdb=" N THR L 918 " --> pdb=" O LEU L 914 " (cutoff:3.500A) Processing helix chain 'L' and resid 962 through 974 Processing helix chain 'L' and resid 990 through 998 removed outlier: 3.867A pdb=" N ALA L 994 " --> pdb=" O TRP L 990 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLU L 997 " --> pdb=" O LEU L 993 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N SER L 998 " --> pdb=" O ALA L 994 " (cutoff:3.500A) Processing helix chain 'L' and resid 1002 through 1017 removed outlier: 4.011A pdb=" N VAL L1006 " --> pdb=" O SER L1002 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N TYR L1015 " --> pdb=" O LEU L1011 " (cutoff:3.500A) Proline residue: L1017 - end of helix Processing helix chain 'R' and resid 3 through 10 Processing helix chain 'R' and resid 11 through 18 removed outlier: 3.660A pdb=" N SER R 17 " --> pdb=" O ILE R 13 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N GLY R 18 " --> pdb=" O GLU R 14 " (cutoff:3.500A) Processing helix chain 'R' and resid 23 through 37 removed outlier: 3.994A pdb=" N PHE R 27 " --> pdb=" O SER R 23 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N PHE R 37 " --> pdb=" O ALA R 33 " (cutoff:3.500A) Processing helix chain 'R' and resid 38 through 49 removed outlier: 3.877A pdb=" N ILE R 49 " --> pdb=" O ALA R 45 " (cutoff:3.500A) Processing helix chain 'R' and resid 61 through 66 removed outlier: 4.240A pdb=" N THR R 65 " --> pdb=" O PRO R 61 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N LYS R 66 " --> pdb=" O THR R 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 61 through 66' Processing helix chain 'R' and resid 98 through 103 removed outlier: 5.439A pdb=" N LEU R 102 " --> pdb=" O SER R 98 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LEU R 103 " --> pdb=" O ILE R 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 98 through 103' Processing helix chain 'R' and resid 116 through 126 removed outlier: 4.521A pdb=" N GLU R 120 " --> pdb=" O SER R 116 " (cutoff:3.500A) Processing helix chain 'R' and resid 127 through 146 removed outlier: 3.668A pdb=" N GLN R 146 " --> pdb=" O SER R 142 " (cutoff:3.500A) Processing helix chain 'R' and resid 150 through 164 removed outlier: 3.688A pdb=" N PHE R 154 " --> pdb=" O PRO R 150 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N GLY R 164 " --> pdb=" O VAL R 160 " (cutoff:3.500A) Processing helix chain 'R' and resid 184 through 199 Processing helix chain 'R' and resid 225 through 243 removed outlier: 3.825A pdb=" N LEU R 229 " --> pdb=" O ALA R 225 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLN R 241 " --> pdb=" O ALA R 237 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA R 243 " --> pdb=" O LEU R 239 " (cutoff:3.500A) Processing helix chain 'R' and resid 246 through 263 removed outlier: 3.694A pdb=" N VAL R 250 " --> pdb=" O ASP R 246 " (cutoff:3.500A) Processing helix chain 'R' and resid 265 through 281 removed outlier: 3.613A pdb=" N PHE R 269 " --> pdb=" O SER R 265 " (cutoff:3.500A) removed outlier: 5.648A pdb=" N SER R 275 " --> pdb=" O LEU R 271 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N ILE R 276 " --> pdb=" O LYS R 272 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N PHE R 277 " --> pdb=" O THR R 273 " (cutoff:3.500A) Proline residue: R 278 - end of helix Processing helix chain 'R' and resid 328 through 339 removed outlier: 3.608A pdb=" N TYR R 338 " --> pdb=" O LEU R 334 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLY R 339 " --> pdb=" O GLY R 335 " (cutoff:3.500A) Processing helix chain 'R' and resid 340 through 354 removed outlier: 3.621A pdb=" N VAL R 344 " --> pdb=" O LEU R 340 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LYS R 352 " --> pdb=" O ARG R 348 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR R 353 " --> pdb=" O ARG R 349 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N TYR R 354 " --> pdb=" O ARG R 350 " (cutoff:3.500A) Processing helix chain 'R' and resid 358 through 372 removed outlier: 4.291A pdb=" N THR R 372 " --> pdb=" O ALA R 368 " (cutoff:3.500A) Processing helix chain 'R' and resid 380 through 388 Processing helix chain 'R' and resid 421 through 439 removed outlier: 4.224A pdb=" N LEU R 425 " --> pdb=" O ILE R 421 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN R 439 " --> pdb=" O ARG R 435 " (cutoff:3.500A) Processing helix chain 'R' and resid 444 through 457 removed outlier: 3.964A pdb=" N TYR R 455 " --> pdb=" O MET R 451 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N VAL R 456 " --> pdb=" O ARG R 452 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N THR R 457 " --> pdb=" O SER R 453 " (cutoff:3.500A) Processing helix chain 'R' and resid 462 through 474 removed outlier: 3.573A pdb=" N ASN R 474 " --> pdb=" O LEU R 470 " (cutoff:3.500A) Processing helix chain 'R' and resid 485 through 490 removed outlier: 4.430A pdb=" N THR R 489 " --> pdb=" O VAL R 485 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N LYS R 490 " --> pdb=" O LYS R 486 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 485 through 490' Processing helix chain 'R' and resid 491 through 498 removed outlier: 3.881A pdb=" N LEU R 497 " --> pdb=" O GLN R 493 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA R 498 " --> pdb=" O ALA R 494 " (cutoff:3.500A) Processing helix chain 'R' and resid 501 through 510 removed outlier: 5.184A pdb=" N VAL R 507 " --> pdb=" O SER R 503 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N ALA R 508 " --> pdb=" O HIS R 504 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ILE R 509 " --> pdb=" O THR R 505 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N LEU R 510 " --> pdb=" O SER R 506 " (cutoff:3.500A) Processing helix chain 'R' and resid 532 through 552 removed outlier: 4.501A pdb=" N ALA R 540 " --> pdb=" O GLN R 536 " (cutoff:3.500A) Proline residue: R 541 - end of helix Processing helix chain 'R' and resid 567 through 576 removed outlier: 3.829A pdb=" N GLY R 571 " --> pdb=" O VAL R 567 " (cutoff:3.500A) Processing helix chain 'R' and resid 588 through 594 removed outlier: 3.955A pdb=" N SER R 592 " --> pdb=" O ALA R 588 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE R 593 " --> pdb=" O CYS R 589 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N THR R 594 " --> pdb=" O ASP R 590 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 588 through 594' Processing helix chain 'R' and resid 597 through 614 removed outlier: 4.490A pdb=" N VAL R 601 " --> pdb=" O PHE R 597 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N VAL R 610 " --> pdb=" O ILE R 606 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ALA R 611 " --> pdb=" O HIS R 607 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N SER R 612 " --> pdb=" O GLU R 608 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N SER R 613 " --> pdb=" O GLY R 609 " (cutoff:3.500A) Processing helix chain 'R' and resid 642 through 658 removed outlier: 4.023A pdb=" N LYS R 653 " --> pdb=" O GLN R 649 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LEU R 654 " --> pdb=" O HIS R 650 " (cutoff:3.500A) Processing helix chain 'R' and resid 687 through 711 removed outlier: 5.541A pdb=" N GLY R 707 " --> pdb=" O LEU R 703 " (cutoff:3.500A) Proline residue: R 708 - end of helix removed outlier: 3.769A pdb=" N THR R 711 " --> pdb=" O GLY R 707 " (cutoff:3.500A) Processing helix chain 'R' and resid 713 through 724 removed outlier: 4.040A pdb=" N LEU R 717 " --> pdb=" O ASP R 713 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N SER R 722 " --> pdb=" O ARG R 718 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU R 723 " --> pdb=" O LEU R 719 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N THR R 724 " --> pdb=" O MET R 720 " (cutoff:3.500A) Processing helix chain 'R' and resid 749 through 768 removed outlier: 4.041A pdb=" N ILE R 753 " --> pdb=" O ASN R 749 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N PHE R 767 " --> pdb=" O TYR R 763 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY R 768 " --> pdb=" O GLY R 764 " (cutoff:3.500A) Processing helix chain 'R' and resid 794 through 799 removed outlier: 4.888A pdb=" N HIS R 798 " --> pdb=" O ASN R 794 " (cutoff:3.500A) Proline residue: R 799 - end of helix No H-bonds generated for 'chain 'R' and resid 794 through 799' Processing helix chain 'R' and resid 814 through 832 removed outlier: 4.306A pdb=" N LEU R 818 " --> pdb=" O TRP R 814 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ASP R 819 " --> pdb=" O PRO R 815 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP R 831 " --> pdb=" O ASN R 827 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N GLY R 832 " --> pdb=" O GLY R 828 " (cutoff:3.500A) Processing helix chain 'R' and resid 834 through 851 removed outlier: 3.934A pdb=" N ARG R 840 " --> pdb=" O GLN R 836 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N TYR R 841 " --> pdb=" O ARG R 837 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N SER R 850 " --> pdb=" O CYS R 846 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ARG R 851 " --> pdb=" O CYS R 847 " (cutoff:3.500A) Processing helix chain 'R' and resid 866 through 874 removed outlier: 4.530A pdb=" N PHE R 870 " --> pdb=" O PRO R 866 " (cutoff:3.500A) Processing helix chain 'R' and resid 895 through 907 removed outlier: 3.777A pdb=" N ILE R 906 " --> pdb=" O TRP R 902 " (cutoff:3.500A) Processing helix chain 'R' and resid 908 through 918 removed outlier: 4.784A pdb=" N ASN R 917 " --> pdb=" O TRP R 913 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N GLY R 918 " --> pdb=" O MET R 914 " (cutoff:3.500A) Processing helix chain 'R' and resid 934 through 941 removed outlier: 3.642A pdb=" N ASN R 938 " --> pdb=" O ARG R 934 " (cutoff:3.500A) Processing helix chain 'R' and resid 942 through 952 removed outlier: 4.472A pdb=" N GLN R 950 " --> pdb=" O TYR R 946 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU R 951 " --> pdb=" O TYR R 947 " (cutoff:3.500A) Proline residue: R 952 - end of helix Processing helix chain 'R' and resid 963 through 980 removed outlier: 3.506A pdb=" N ARG R 967 " --> pdb=" O PRO R 963 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N GLN R 980 " --> pdb=" O ASP R 976 " (cutoff:3.500A) Processing helix chain 'R' and resid 981 through 998 removed outlier: 4.031A pdb=" N LYS R 985 " --> pdb=" O ASN R 981 " (cutoff:3.500A) Processing helix chain 'R' and resid 1010 through 1023 removed outlier: 4.414A pdb=" N HIS R1014 " --> pdb=" O PHE R1010 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU R1022 " --> pdb=" O GLN R1018 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N ALA R1023 " --> pdb=" O GLY R1019 " (cutoff:3.500A) Processing helix chain 'R' and resid 1028 through 1044 removed outlier: 3.531A pdb=" N HIS R1044 " --> pdb=" O ARG R1040 " (cutoff:3.500A) Processing helix chain 'R' and resid 1050 through 1059 removed outlier: 4.179A pdb=" N LEU R1058 " --> pdb=" O GLU R1054 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL R1059 " --> pdb=" O ALA R1055 " (cutoff:3.500A) Processing helix chain 'R' and resid 1085 through 1096 removed outlier: 3.548A pdb=" N PHE R1089 " --> pdb=" O ASN R1085 " (cutoff:3.500A) Processing helix chain 'R' and resid 1101 through 1111 removed outlier: 6.310A pdb=" N TYR R1105 " --> pdb=" O SER R1101 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU R1110 " --> pdb=" O PHE R1106 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N PHE R1111 " --> pdb=" O ALA R1107 " (cutoff:3.500A) Processing helix chain 'R' and resid 1120 through 1135 removed outlier: 3.797A pdb=" N ILE R1124 " --> pdb=" O ASP R1120 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLY R1135 " --> pdb=" O LEU R1131 " (cutoff:3.500A) Processing helix chain 'R' and resid 1137 through 1148 removed outlier: 3.656A pdb=" N LEU R1141 " --> pdb=" O ASP R1137 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N VAL R1148 " --> pdb=" O GLN R1144 " (cutoff:3.500A) Processing helix chain 'R' and resid 1151 through 1165 removed outlier: 6.270A pdb=" N ALA R1155 " --> pdb=" O GLN R1151 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N MET R1163 " --> pdb=" O ALA R1159 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N LEU R1164 " --> pdb=" O GLY R1160 " (cutoff:3.500A) Processing helix chain 'R' and resid 1168 through 1177 removed outlier: 3.911A pdb=" N LEU R1172 " --> pdb=" O ASN R1168 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA R1173 " --> pdb=" O THR R1169 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ARG R1174 " --> pdb=" O VAL R1170 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL R1175 " --> pdb=" O GLN R1171 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL R1176 " --> pdb=" O LEU R1172 " (cutoff:3.500A) Processing helix chain 'R' and resid 1188 through 1195 removed outlier: 4.619A pdb=" N MET R1192 " --> pdb=" O ASP R1188 " (cutoff:3.500A) Processing helix chain 'R' and resid 1206 through 1211 removed outlier: 6.683A pdb=" N ASP R1210 " --> pdb=" O HIS R1206 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N ILE R1211 " --> pdb=" O LEU R1207 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 1206 through 1211' Processing helix chain 'R' and resid 1216 through 1233 removed outlier: 5.043A pdb=" N ALA R1220 " --> pdb=" O GLY R1216 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N ILE R1221 " --> pdb=" O TRP R1217 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ALA R1233 " --> pdb=" O MET R1229 " (cutoff:3.500A) Processing helix chain 'R' and resid 1248 through 1263 removed outlier: 4.462A pdb=" N GLN R1262 " --> pdb=" O THR R1258 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N GLU R1263 " --> pdb=" O TRP R1259 " (cutoff:3.500A) Processing helix chain 'R' and resid 1182 through 1187 removed outlier: 3.834A pdb=" N MET R1185 " --> pdb=" O ASP R1182 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N SER R1186 " --> pdb=" O THR R1183 " (cutoff:3.500A) Processing helix chain 'U' and resid 12 through 19 removed outlier: 5.274A pdb=" N GLU U 16 " --> pdb=" O SER U 12 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ALA U 17 " --> pdb=" O ARG U 13 " (cutoff:3.500A) Processing helix chain 'U' and resid 20 through 25 Processing helix chain 'U' and resid 40 through 52 removed outlier: 4.820A pdb=" N VAL U 44 " --> pdb=" O HIS U 40 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ASP U 45 " --> pdb=" O ASP U 41 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N ASP U 52 " --> pdb=" O GLN U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 55 through 66 removed outlier: 3.840A pdb=" N VAL U 59 " --> pdb=" O GLU U 55 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N TYR U 65 " --> pdb=" O ASP U 61 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ARG U 66 " --> pdb=" O ALA U 62 " (cutoff:3.500A) Processing helix chain 'U' and resid 79 through 91 removed outlier: 4.381A pdb=" N LEU U 84 " --> pdb=" O LYS U 80 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N GLU U 85 " --> pdb=" O SER U 81 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N SER U 89 " --> pdb=" O GLU U 85 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N ASN U 90 " --> pdb=" O TYR U 86 " (cutoff:3.500A) Proline residue: U 91 - end of helix Processing helix chain 'U' and resid 99 through 108 removed outlier: 4.787A pdb=" N LEU U 108 " --> pdb=" O LYS U 104 " (cutoff:3.500A) Processing helix chain 'U' and resid 115 through 125 Processing helix chain 'U' and resid 126 through 132 removed outlier: 4.545A pdb=" N VAL U 130 " --> pdb=" O LYS U 126 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N TYR U 131 " --> pdb=" O ILE U 127 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ALA U 132 " --> pdb=" O SER U 128 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 126 through 132' Processing helix chain 'U' and resid 141 through 152 removed outlier: 4.292A pdb=" N ILE U 145 " --> pdb=" O PRO U 141 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN U 146 " --> pdb=" O MET U 142 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N GLU U 152 " --> pdb=" O LEU U 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 171 through 176 removed outlier: 4.689A pdb=" N TYR U 175 " --> pdb=" O PRO U 171 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALA U 176 " --> pdb=" O ARG U 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 171 through 176' Processing helix chain 'U' and resid 228 through 242 removed outlier: 3.612A pdb=" N LYS U 232 " --> pdb=" O ASN U 228 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N HIS U 242 " --> pdb=" O VAL U 238 " (cutoff:3.500A) Processing helix chain 'U' and resid 250 through 259 Processing helix chain 'U' and resid 324 through 332 removed outlier: 3.522A pdb=" N LEU U 328 " --> pdb=" O PRO U 324 " (cutoff:3.500A) Processing helix chain 'U' and resid 348 through 359 removed outlier: 6.170A pdb=" N LEU U 352 " --> pdb=" O THR U 348 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N SER U 358 " --> pdb=" O LEU U 354 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ASP U 359 " --> pdb=" O THR U 355 " (cutoff:3.500A) Processing helix chain 'U' and resid 418 through 429 removed outlier: 3.784A pdb=" N ILE U 429 " --> pdb=" O VAL U 425 " (cutoff:3.500A) Processing helix chain 'U' and resid 438 through 443 removed outlier: 4.279A pdb=" N VAL U 442 " --> pdb=" O PRO U 438 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N VAL U 443 " --> pdb=" O ARG U 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 438 through 443' Processing helix chain 'U' and resid 444 through 451 removed outlier: 4.874A pdb=" N VAL U 448 " --> pdb=" O ASP U 444 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N GLY U 449 " --> pdb=" O SER U 445 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLN U 451 " --> pdb=" O GLU U 447 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 464 removed outlier: 3.872A pdb=" N ALA U 459 " --> pdb=" O THR U 455 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N GLU U 462 " --> pdb=" O HIS U 458 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE U 463 " --> pdb=" O ALA U 459 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N TYR U 464 " --> pdb=" O VAL U 460 " (cutoff:3.500A) Processing helix chain 'U' and resid 472 through 482 removed outlier: 4.104A pdb=" N LEU U 481 " --> pdb=" O THR U 477 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N ASN U 482 " --> pdb=" O LYS U 478 " (cutoff:3.500A) Processing helix chain 'U' and resid 488 through 501 removed outlier: 3.609A pdb=" N LEU U 492 " --> pdb=" O HIS U 488 " (cutoff:3.500A) Proline residue: U 501 - end of helix Processing helix chain 'U' and resid 505 through 522 Proline residue: U 509 - end of helix removed outlier: 3.514A pdb=" N GLU U 521 " --> pdb=" O ASN U 517 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N GLY U 522 " --> pdb=" O SER U 518 " (cutoff:3.500A) Processing helix chain 'U' and resid 530 through 538 removed outlier: 4.390A pdb=" N LEU U 534 " --> pdb=" O ALA U 530 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ASN U 538 " --> pdb=" O LEU U 534 " (cutoff:3.500A) Processing helix chain 'U' and resid 551 through 559 removed outlier: 4.749A pdb=" N ASN U 555 " --> pdb=" O ILE U 551 " (cutoff:3.500A) Processing helix chain 'U' and resid 565 through 581 removed outlier: 3.986A pdb=" N LEU U 570 " --> pdb=" O GLU U 566 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N THR U 581 " --> pdb=" O LYS U 577 " (cutoff:3.500A) Processing helix chain 'U' and resid 587 through 607 removed outlier: 4.858A pdb=" N LEU U 591 " --> pdb=" O TRP U 587 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU U 594 " --> pdb=" O SER U 590 " (cutoff:3.500A) Proline residue: U 598 - end of helix removed outlier: 3.844A pdb=" N HIS U 601 " --> pdb=" O CYS U 597 " (cutoff:3.500A) Processing helix chain 'U' and resid 610 through 615 Processing helix chain 'U' and resid 648 through 658 removed outlier: 5.246A pdb=" N GLU U 654 " --> pdb=" O LEU U 650 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N GLU U 657 " --> pdb=" O GLU U 653 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N LYS U 658 " --> pdb=" O GLU U 654 " (cutoff:3.500A) Processing helix chain 'U' and resid 693 through 698 removed outlier: 4.482A pdb=" N ILE U 697 " --> pdb=" O PRO U 693 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N SER U 698 " --> pdb=" O VAL U 694 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 693 through 698' Processing helix chain 'a' and resid 192 through 204 removed outlier: 3.777A pdb=" N ASP a 197 " --> pdb=" O PRO a 193 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ALA a 198 " --> pdb=" O LEU a 194 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N SER a 202 " --> pdb=" O ALA a 198 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N HIS a 203 " --> pdb=" O HIS a 199 " (cutoff:3.500A) Processing helix chain 'a' and resid 332 through 338 removed outlier: 5.686A pdb=" N LEU a 338 " --> pdb=" O LEU a 334 " (cutoff:3.500A) Processing helix chain 'a' and resid 353 through 370 removed outlier: 3.777A pdb=" N LEU a 370 " --> pdb=" O VAL a 366 " (cutoff:3.500A) Processing helix chain 'a' and resid 398 through 407 removed outlier: 4.845A pdb=" N SER a 404 " --> pdb=" O GLU a 400 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE a 405 " --> pdb=" O LYS a 401 " (cutoff:3.500A) Processing helix chain 'a' and resid 417 through 427 removed outlier: 5.069A pdb=" N VAL a 427 " --> pdb=" O VAL a 423 " (cutoff:3.500A) Processing helix chain 'a' and resid 455 through 473 removed outlier: 4.282A pdb=" N MET a 472 " --> pdb=" O ARG a 468 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ASN a 473 " --> pdb=" O LEU a 469 " (cutoff:3.500A) Processing helix chain 'a' and resid 475 through 488 Processing helix chain 'a' and resid 510 through 526 removed outlier: 4.251A pdb=" N ARG a 514 " --> pdb=" O SER a 510 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLN a 515 " --> pdb=" O ASN a 511 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N ILE a 525 " --> pdb=" O ARG a 521 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N GLY a 526 " --> pdb=" O VAL a 522 " (cutoff:3.500A) Processing helix chain 'a' and resid 528 through 547 removed outlier: 4.263A pdb=" N ILE a 532 " --> pdb=" O ASN a 528 " (cutoff:3.500A) Proline residue: a 534 - end of helix Processing helix chain 'a' and resid 553 through 561 removed outlier: 4.095A pdb=" N SER a 557 " --> pdb=" O PRO a 553 " (cutoff:3.500A) Processing helix chain 'a' and resid 572 through 582 Processing helix chain 'a' and resid 588 through 601 removed outlier: 3.692A pdb=" N ARG a 592 " --> pdb=" O PHE a 588 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N TRP a 598 " --> pdb=" O ALA a 594 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N LEU a 599 " --> pdb=" O LEU a 595 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TYR a 600 " --> pdb=" O ALA a 596 " (cutoff:3.500A) Processing helix chain 'a' and resid 609 through 614 removed outlier: 3.591A pdb=" N TYR a 613 " --> pdb=" O ASP a 609 " (cutoff:3.500A) Proline residue: a 614 - end of helix No H-bonds generated for 'chain 'a' and resid 609 through 614' Processing helix chain 'a' and resid 622 through 637 Proline residue: a 637 - end of helix Processing helix chain 'a' and resid 643 through 657 removed outlier: 3.575A pdb=" N LEU a 652 " --> pdb=" O ALA a 648 " (cutoff:3.500A) Processing helix chain 'a' and resid 685 through 691 removed outlier: 4.372A pdb=" N ILE a 691 " --> pdb=" O CYS a 687 " (cutoff:3.500A) Processing helix chain 'a' and resid 699 through 712 Processing helix chain 'a' and resid 759 through 777 Processing helix chain 'a' and resid 789 through 803 removed outlier: 4.422A pdb=" N ILE a 803 " --> pdb=" O LYS a 799 " (cutoff:3.500A) Processing helix chain 'a' and resid 806 through 813 Processing helix chain 'a' and resid 814 through 826 Proline residue: a 824 - end of helix Processing helix chain 'a' and resid 863 through 868 removed outlier: 4.593A pdb=" N THR a 867 " --> pdb=" O SER a 863 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ASN a 868 " --> pdb=" O LEU a 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 863 through 868' Processing helix chain 'a' and resid 878 through 889 removed outlier: 3.773A pdb=" N ILE a 882 " --> pdb=" O ASP a 878 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N GLY a 889 " --> pdb=" O ALA a 885 " (cutoff:3.500A) Processing helix chain 'a' and resid 898 through 910 Proline residue: a 907 - end of helix Processing helix chain 'a' and resid 913 through 939 Processing helix chain 'a' and resid 958 through 978 Processing helix chain 'a' and resid 984 through 990 removed outlier: 3.834A pdb=" N SER a 989 " --> pdb=" O GLU a 985 " (cutoff:3.500A) removed outlier: 5.462A pdb=" N GLY a 990 " --> pdb=" O PRO a 986 " (cutoff:3.500A) Processing helix chain 'a' and resid 1018 through 1035 removed outlier: 5.053A pdb=" N ASP a1022 " --> pdb=" O SER a1018 " (cutoff:3.500A) Processing helix chain 'a' and resid 1062 through 1067 removed outlier: 4.020A pdb=" N VAL a1066 " --> pdb=" O PRO a1062 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N PHE a1067 " --> pdb=" O PRO a1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 1062 through 1067' Processing helix chain 'a' and resid 1111 through 1119 removed outlier: 4.061A pdb=" N TRP a1115 " --> pdb=" O PRO a1111 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ASN a1118 " --> pdb=" O LEU a1114 " (cutoff:3.500A) Processing helix chain 'a' and resid 1120 through 1133 removed outlier: 5.413A pdb=" N ALA a1128 " --> pdb=" O GLN a1124 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N TRP a1129 " --> pdb=" O GLN a1125 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N THR a1132 " --> pdb=" O ALA a1128 " (cutoff:3.500A) Processing helix chain 'a' and resid 1159 through 1170 Processing helix chain 'a' and resid 1228 through 1233 removed outlier: 3.672A pdb=" N TYR a1232 " --> pdb=" O PRO a1228 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ASN a1233 " --> pdb=" O VAL a1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 1228 through 1233' Processing helix chain 'a' and resid 674 through 679 removed outlier: 3.534A pdb=" N ALA a 677 " --> pdb=" O ARG a 674 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N SER a 679 " --> pdb=" O SER a 676 " (cutoff:3.500A) Processing helix chain 'a' and resid 723 through 728 removed outlier: 3.889A pdb=" N GLY a 728 " --> pdb=" O THR a 723 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 723 through 728' Processing helix chain 'b' and resid 192 through 204 removed outlier: 3.837A pdb=" N ALA b 201 " --> pdb=" O ASP b 197 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N SER b 202 " --> pdb=" O ALA b 198 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N HIS b 203 " --> pdb=" O HIS b 199 " (cutoff:3.500A) Processing helix chain 'b' and resid 331 through 337 removed outlier: 3.871A pdb=" N PHE b 335 " --> pdb=" O ASN b 331 " (cutoff:3.500A) Processing helix chain 'b' and resid 353 through 370 removed outlier: 3.801A pdb=" N LEU b 370 " --> pdb=" O VAL b 366 " (cutoff:3.500A) Processing helix chain 'b' and resid 398 through 407 removed outlier: 5.531A pdb=" N TRP b 402 " --> pdb=" O ASP b 398 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N SER b 404 " --> pdb=" O GLU b 400 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ILE b 405 " --> pdb=" O LYS b 401 " (cutoff:3.500A) Processing helix chain 'b' and resid 417 through 427 removed outlier: 5.327A pdb=" N VAL b 427 " --> pdb=" O VAL b 423 " (cutoff:3.500A) Processing helix chain 'b' and resid 455 through 473 removed outlier: 4.254A pdb=" N MET b 472 " --> pdb=" O ARG b 468 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ASN b 473 " --> pdb=" O LEU b 469 " (cutoff:3.500A) Processing helix chain 'b' and resid 475 through 488 Processing helix chain 'b' and resid 510 through 526 removed outlier: 4.025A pdb=" N ARG b 514 " --> pdb=" O SER b 510 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ILE b 525 " --> pdb=" O ARG b 521 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N GLY b 526 " --> pdb=" O VAL b 522 " (cutoff:3.500A) Processing helix chain 'b' and resid 528 through 547 removed outlier: 4.412A pdb=" N ILE b 532 " --> pdb=" O ASN b 528 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLN b 533 " --> pdb=" O ALA b 529 " (cutoff:3.500A) Proline residue: b 534 - end of helix Processing helix chain 'b' and resid 553 through 561 removed outlier: 4.521A pdb=" N SER b 561 " --> pdb=" O SER b 557 " (cutoff:3.500A) Processing helix chain 'b' and resid 572 through 582 Processing helix chain 'b' and resid 588 through 601 removed outlier: 4.247A pdb=" N TRP b 598 " --> pdb=" O ALA b 594 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N LEU b 599 " --> pdb=" O LEU b 595 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N TYR b 600 " --> pdb=" O ALA b 596 " (cutoff:3.500A) Processing helix chain 'b' and resid 609 through 614 removed outlier: 3.981A pdb=" N TYR b 613 " --> pdb=" O ASP b 609 " (cutoff:3.500A) Proline residue: b 614 - end of helix No H-bonds generated for 'chain 'b' and resid 609 through 614' Processing helix chain 'b' and resid 622 through 637 Proline residue: b 637 - end of helix Processing helix chain 'b' and resid 643 through 657 removed outlier: 3.860A pdb=" N LEU b 652 " --> pdb=" O ALA b 648 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VAL b 657 " --> pdb=" O ALA b 653 " (cutoff:3.500A) Processing helix chain 'b' and resid 674 through 679 removed outlier: 4.723A pdb=" N PHE b 678 " --> pdb=" O ARG b 674 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N SER b 679 " --> pdb=" O ALA b 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 674 through 679' Processing helix chain 'b' and resid 685 through 691 removed outlier: 4.210A pdb=" N ILE b 691 " --> pdb=" O CYS b 687 " (cutoff:3.500A) Processing helix chain 'b' and resid 699 through 712 Processing helix chain 'b' and resid 759 through 778 removed outlier: 5.099A pdb=" N ASN b 778 " --> pdb=" O ASN b 774 " (cutoff:3.500A) Processing helix chain 'b' and resid 789 through 803 removed outlier: 4.644A pdb=" N ILE b 803 " --> pdb=" O LYS b 799 " (cutoff:3.500A) Processing helix chain 'b' and resid 806 through 813 Processing helix chain 'b' and resid 814 through 826 Proline residue: b 824 - end of helix Processing helix chain 'b' and resid 863 through 868 removed outlier: 4.363A pdb=" N THR b 867 " --> pdb=" O SER b 863 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ASN b 868 " --> pdb=" O LEU b 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 863 through 868' Processing helix chain 'b' and resid 878 through 888 Processing helix chain 'b' and resid 896 through 912 removed outlier: 3.745A pdb=" N TYR b 906 " --> pdb=" O ALA b 902 " (cutoff:3.500A) Proline residue: b 907 - end of helix removed outlier: 3.909A pdb=" N THR b 912 " --> pdb=" O MET b 908 " (cutoff:3.500A) Processing helix chain 'b' and resid 913 through 939 removed outlier: 4.039A pdb=" N VAL b 922 " --> pdb=" O LEU b 918 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ILE b 923 " --> pdb=" O GLN b 919 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLN b 937 " --> pdb=" O THR b 933 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE b 938 " --> pdb=" O LEU b 934 " (cutoff:3.500A) Processing helix chain 'b' and resid 958 through 978 Processing helix chain 'b' and resid 984 through 990 removed outlier: 5.371A pdb=" N GLY b 990 " --> pdb=" O PRO b 986 " (cutoff:3.500A) Processing helix chain 'b' and resid 1018 through 1035 removed outlier: 4.012A pdb=" N HIS b1033 " --> pdb=" O GLU b1029 " (cutoff:3.500A) Processing helix chain 'b' and resid 1062 through 1067 removed outlier: 4.390A pdb=" N VAL b1066 " --> pdb=" O PRO b1062 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N PHE b1067 " --> pdb=" O PRO b1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 1062 through 1067' Processing helix chain 'b' and resid 1111 through 1119 removed outlier: 4.598A pdb=" N ASN b1118 " --> pdb=" O LEU b1114 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N THR b1119 " --> pdb=" O TRP b1115 " (cutoff:3.500A) Processing helix chain 'b' and resid 1120 through 1132 removed outlier: 6.221A pdb=" N ALA b1128 " --> pdb=" O GLN b1124 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N TRP b1129 " --> pdb=" O GLN b1125 " (cutoff:3.500A) Processing helix chain 'b' and resid 1159 through 1170 Processing helix chain 'b' and resid 1228 through 1233 removed outlier: 4.113A pdb=" N TYR b1232 " --> pdb=" O PRO b1228 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ASN b1233 " --> pdb=" O VAL b1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 1228 through 1233' Processing helix chain 'c' and resid 192 through 204 Processing helix chain 'c' and resid 331 through 337 removed outlier: 4.152A pdb=" N PHE c 335 " --> pdb=" O ASN c 331 " (cutoff:3.500A) Processing helix chain 'c' and resid 350 through 370 removed outlier: 3.703A pdb=" N PHE c 354 " --> pdb=" O ASN c 350 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N ARG c 355 " --> pdb=" O PRO c 351 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N ALA c 356 " --> pdb=" O LEU c 352 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASN c 369 " --> pdb=" O PHE c 365 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LEU c 370 " --> pdb=" O VAL c 366 " (cutoff:3.500A) Processing helix chain 'c' and resid 402 through 408 Proline residue: c 408 - end of helix Processing helix chain 'c' and resid 417 through 427 removed outlier: 4.863A pdb=" N VAL c 427 " --> pdb=" O VAL c 423 " (cutoff:3.500A) Processing helix chain 'c' and resid 455 through 473 removed outlier: 4.168A pdb=" N MET c 472 " --> pdb=" O ARG c 468 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASN c 473 " --> pdb=" O LEU c 469 " (cutoff:3.500A) Processing helix chain 'c' and resid 475 through 488 removed outlier: 3.547A pdb=" N ILE c 479 " --> pdb=" O ASN c 475 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLN c 488 " --> pdb=" O THR c 484 " (cutoff:3.500A) Processing helix chain 'c' and resid 510 through 526 removed outlier: 3.778A pdb=" N ARG c 514 " --> pdb=" O SER c 510 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY c 526 " --> pdb=" O VAL c 522 " (cutoff:3.500A) Processing helix chain 'c' and resid 528 through 547 removed outlier: 3.889A pdb=" N ILE c 532 " --> pdb=" O ASN c 528 " (cutoff:3.500A) Proline residue: c 534 - end of helix Processing helix chain 'c' and resid 553 through 560 Processing helix chain 'c' and resid 572 through 582 Processing helix chain 'c' and resid 588 through 601 removed outlier: 4.041A pdb=" N ARG c 592 " --> pdb=" O PHE c 588 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N TRP c 598 " --> pdb=" O ALA c 594 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU c 599 " --> pdb=" O LEU c 595 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N TYR c 600 " --> pdb=" O ALA c 596 " (cutoff:3.500A) Processing helix chain 'c' and resid 609 through 614 removed outlier: 3.706A pdb=" N TYR c 613 " --> pdb=" O ASP c 609 " (cutoff:3.500A) Proline residue: c 614 - end of helix No H-bonds generated for 'chain 'c' and resid 609 through 614' Processing helix chain 'c' and resid 622 through 637 Proline residue: c 637 - end of helix Processing helix chain 'c' and resid 643 through 657 removed outlier: 3.797A pdb=" N LEU c 652 " --> pdb=" O ALA c 648 " (cutoff:3.500A) Processing helix chain 'c' and resid 674 through 679 removed outlier: 4.188A pdb=" N PHE c 678 " --> pdb=" O ARG c 674 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N SER c 679 " --> pdb=" O ALA c 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 674 through 679' Processing helix chain 'c' and resid 685 through 691 removed outlier: 4.672A pdb=" N ILE c 691 " --> pdb=" O CYS c 687 " (cutoff:3.500A) Processing helix chain 'c' and resid 699 through 712 Processing helix chain 'c' and resid 759 through 778 removed outlier: 4.753A pdb=" N ASN c 778 " --> pdb=" O ASN c 774 " (cutoff:3.500A) Processing helix chain 'c' and resid 789 through 803 Processing helix chain 'c' and resid 806 through 814 Processing helix chain 'c' and resid 815 through 824 Proline residue: c 824 - end of helix Processing helix chain 'c' and resid 863 through 868 removed outlier: 4.342A pdb=" N THR c 867 " --> pdb=" O SER c 863 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N ASN c 868 " --> pdb=" O LEU c 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 863 through 868' Processing helix chain 'c' and resid 878 through 889 removed outlier: 4.566A pdb=" N GLY c 889 " --> pdb=" O ALA c 885 " (cutoff:3.500A) Processing helix chain 'c' and resid 898 through 910 Proline residue: c 907 - end of helix Processing helix chain 'c' and resid 913 through 939 removed outlier: 3.957A pdb=" N ILE c 938 " --> pdb=" O LEU c 934 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N SER c 939 " --> pdb=" O VAL c 935 " (cutoff:3.500A) Processing helix chain 'c' and resid 958 through 978 Processing helix chain 'c' and resid 984 through 989 removed outlier: 4.013A pdb=" N LEU c 988 " --> pdb=" O LEU c 984 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N SER c 989 " --> pdb=" O GLU c 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 984 through 989' Processing helix chain 'c' and resid 1018 through 1035 Processing helix chain 'c' and resid 1062 through 1067 removed outlier: 3.974A pdb=" N VAL c1066 " --> pdb=" O PRO c1062 " (cutoff:3.500A) removed outlier: 5.911A pdb=" N PHE c1067 " --> pdb=" O PRO c1063 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 1062 through 1067' Processing helix chain 'c' and resid 1111 through 1119 removed outlier: 3.994A pdb=" N TRP c1115 " --> pdb=" O PRO c1111 " (cutoff:3.500A) Processing helix chain 'c' and resid 1120 through 1132 removed outlier: 4.637A pdb=" N GLN c1124 " --> pdb=" O ARG c1120 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLN c1125 " --> pdb=" O TYR c1121 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N ALA c1128 " --> pdb=" O GLN c1124 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N TRP c1129 " --> pdb=" O GLN c1125 " (cutoff:3.500A) Processing helix chain 'c' and resid 1159 through 1170 Processing helix chain 'c' and resid 1228 through 1233 removed outlier: 3.889A pdb=" N TYR c1232 " --> pdb=" O PRO c1228 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ASN c1233 " --> pdb=" O VAL c1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 1228 through 1233' Processing helix chain 'c' and resid 723 through 728 removed outlier: 4.094A pdb=" N GLY c 728 " --> pdb=" O THR c 723 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 723 through 728' Processing helix chain 'd' and resid 192 through 204 removed outlier: 4.026A pdb=" N SER d 202 " --> pdb=" O ALA d 198 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N HIS d 203 " --> pdb=" O HIS d 199 " (cutoff:3.500A) Processing helix chain 'd' and resid 331 through 338 removed outlier: 4.453A pdb=" N PHE d 335 " --> pdb=" O ASN d 331 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N LEU d 338 " --> pdb=" O LEU d 334 " (cutoff:3.500A) Processing helix chain 'd' and resid 353 through 370 removed outlier: 4.232A pdb=" N ASN d 369 " --> pdb=" O PHE d 365 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU d 370 " --> pdb=" O VAL d 366 " (cutoff:3.500A) Processing helix chain 'd' and resid 398 through 407 removed outlier: 5.634A pdb=" N TRP d 402 " --> pdb=" O ASP d 398 " (cutoff:3.500A) Processing helix chain 'd' and resid 417 through 427 removed outlier: 5.265A pdb=" N VAL d 427 " --> pdb=" O VAL d 423 " (cutoff:3.500A) Processing helix chain 'd' and resid 455 through 473 Processing helix chain 'd' and resid 475 through 488 removed outlier: 4.587A pdb=" N ILE d 479 " --> pdb=" O ASN d 475 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLU d 480 " --> pdb=" O PRO d 476 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N TRP d 481 " --> pdb=" O THR d 477 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLU d 485 " --> pdb=" O TRP d 481 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLN d 488 " --> pdb=" O THR d 484 " (cutoff:3.500A) Processing helix chain 'd' and resid 510 through 526 removed outlier: 3.866A pdb=" N ARG d 514 " --> pdb=" O SER d 510 " (cutoff:3.500A) Processing helix chain 'd' and resid 528 through 547 removed outlier: 4.321A pdb=" N ILE d 532 " --> pdb=" O ASN d 528 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN d 533 " --> pdb=" O ALA d 529 " (cutoff:3.500A) Proline residue: d 534 - end of helix Processing helix chain 'd' and resid 553 through 564 removed outlier: 4.152A pdb=" N THR d 562 " --> pdb=" O ASN d 558 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N VAL d 563 " --> pdb=" O THR d 559 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N SER d 564 " --> pdb=" O MET d 560 " (cutoff:3.500A) Processing helix chain 'd' and resid 572 through 582 Processing helix chain 'd' and resid 588 through 601 removed outlier: 3.841A pdb=" N ARG d 592 " --> pdb=" O PHE d 588 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N TRP d 598 " --> pdb=" O ALA d 594 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N LEU d 599 " --> pdb=" O LEU d 595 " (cutoff:3.500A) Processing helix chain 'd' and resid 622 through 637 Proline residue: d 637 - end of helix Processing helix chain 'd' and resid 643 through 657 removed outlier: 3.943A pdb=" N LEU d 652 " --> pdb=" O ALA d 648 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N MET d 655 " --> pdb=" O THR d 651 " (cutoff:3.500A) Processing helix chain 'd' and resid 674 through 679 removed outlier: 4.443A pdb=" N PHE d 678 " --> pdb=" O ARG d 674 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N SER d 679 " --> pdb=" O ALA d 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 674 through 679' Processing helix chain 'd' and resid 685 through 691 removed outlier: 4.582A pdb=" N ILE d 691 " --> pdb=" O CYS d 687 " (cutoff:3.500A) Processing helix chain 'd' and resid 699 through 712 Processing helix chain 'd' and resid 759 through 779 removed outlier: 4.937A pdb=" N GLN d 779 " --> pdb=" O LEU d 775 " (cutoff:3.500A) Processing helix chain 'd' and resid 789 through 803 removed outlier: 3.628A pdb=" N ILE d 803 " --> pdb=" O LYS d 799 " (cutoff:3.500A) Processing helix chain 'd' and resid 806 through 814 Processing helix chain 'd' and resid 815 through 826 Proline residue: d 824 - end of helix Processing helix chain 'd' and resid 863 through 868 removed outlier: 4.371A pdb=" N THR d 867 " --> pdb=" O SER d 863 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASN d 868 " --> pdb=" O LEU d 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 863 through 868' Processing helix chain 'd' and resid 878 through 888 removed outlier: 3.740A pdb=" N ILE d 882 " --> pdb=" O ASP d 878 " (cutoff:3.500A) Processing helix chain 'd' and resid 896 through 939 Proline residue: d 907 - end of helix removed outlier: 4.040A pdb=" N THR d 912 " --> pdb=" O MET d 908 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N GLU d 913 " --> pdb=" O TYR d 909 " (cutoff:3.500A) removed outlier: 9.210A pdb=" N VAL d 914 " --> pdb=" O ALA d 910 " (cutoff:3.500A) removed outlier: 9.179A pdb=" N PHE d 915 " --> pdb=" O ASP d 911 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N SER d 916 " --> pdb=" O THR d 912 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ASP d 921 " --> pdb=" O ASN d 917 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N VAL d 922 " --> pdb=" O LEU d 918 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ILE d 923 " --> pdb=" O GLN d 919 " (cutoff:3.500A) Processing helix chain 'd' and resid 958 through 978 Processing helix chain 'd' and resid 984 through 990 removed outlier: 4.462A pdb=" N SER d 989 " --> pdb=" O GLU d 985 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N GLY d 990 " --> pdb=" O PRO d 986 " (cutoff:3.500A) Processing helix chain 'd' and resid 1018 through 1035 removed outlier: 4.048A pdb=" N HIS d1033 " --> pdb=" O GLU d1029 " (cutoff:3.500A) Processing helix chain 'd' and resid 1111 through 1119 removed outlier: 3.991A pdb=" N TRP d1115 " --> pdb=" O PRO d1111 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N ASN d1118 " --> pdb=" O LEU d1114 " (cutoff:3.500A) Processing helix chain 'd' and resid 1120 through 1132 removed outlier: 3.679A pdb=" N GLN d1124 " --> pdb=" O ARG d1120 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N ALA d1128 " --> pdb=" O GLN d1124 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N TRP d1129 " --> pdb=" O GLN d1125 " (cutoff:3.500A) Processing helix chain 'd' and resid 1159 through 1170 Processing helix chain 'd' and resid 1228 through 1233 removed outlier: 4.676A pdb=" N TYR d1232 " --> pdb=" O PRO d1228 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 204 Processing helix chain 'e' and resid 331 through 337 removed outlier: 3.900A pdb=" N PHE e 335 " --> pdb=" O ASN e 331 " (cutoff:3.500A) Processing helix chain 'e' and resid 353 through 370 removed outlier: 3.983A pdb=" N LEU e 370 " --> pdb=" O VAL e 366 " (cutoff:3.500A) Processing helix chain 'e' and resid 398 through 407 removed outlier: 4.139A pdb=" N SER e 404 " --> pdb=" O GLU e 400 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ILE e 405 " --> pdb=" O LYS e 401 " (cutoff:3.500A) Processing helix chain 'e' and resid 417 through 427 removed outlier: 3.630A pdb=" N CYS e 426 " --> pdb=" O PHE e 422 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N VAL e 427 " --> pdb=" O VAL e 423 " (cutoff:3.500A) Processing helix chain 'e' and resid 455 through 473 removed outlier: 3.797A pdb=" N MET e 472 " --> pdb=" O ARG e 468 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ASN e 473 " --> pdb=" O LEU e 469 " (cutoff:3.500A) Processing helix chain 'e' and resid 475 through 488 removed outlier: 3.625A pdb=" N ILE e 479 " --> pdb=" O ASN e 475 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLN e 488 " --> pdb=" O THR e 484 " (cutoff:3.500A) Processing helix chain 'e' and resid 510 through 526 removed outlier: 3.817A pdb=" N ILE e 525 " --> pdb=" O ARG e 521 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLY e 526 " --> pdb=" O VAL e 522 " (cutoff:3.500A) Processing helix chain 'e' and resid 528 through 547 removed outlier: 4.498A pdb=" N ILE e 532 " --> pdb=" O ASN e 528 " (cutoff:3.500A) Proline residue: e 534 - end of helix Processing helix chain 'e' and resid 552 through 561 removed outlier: 4.492A pdb=" N ILE e 556 " --> pdb=" O ASP e 552 " (cutoff:3.500A) Processing helix chain 'e' and resid 572 through 582 Processing helix chain 'e' and resid 588 through 601 removed outlier: 4.322A pdb=" N TRP e 598 " --> pdb=" O ALA e 594 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N LEU e 599 " --> pdb=" O LEU e 595 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N TYR e 600 " --> pdb=" O ALA e 596 " (cutoff:3.500A) Processing helix chain 'e' and resid 609 through 614 removed outlier: 4.296A pdb=" N TYR e 613 " --> pdb=" O ASP e 609 " (cutoff:3.500A) Proline residue: e 614 - end of helix No H-bonds generated for 'chain 'e' and resid 609 through 614' Processing helix chain 'e' and resid 622 through 637 Proline residue: e 637 - end of helix Processing helix chain 'e' and resid 643 through 657 Processing helix chain 'e' and resid 674 through 679 removed outlier: 4.791A pdb=" N PHE e 678 " --> pdb=" O ARG e 674 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N SER e 679 " --> pdb=" O ALA e 675 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 674 through 679' Processing helix chain 'e' and resid 685 through 691 removed outlier: 4.428A pdb=" N ILE e 691 " --> pdb=" O CYS e 687 " (cutoff:3.500A) Processing helix chain 'e' and resid 699 through 712 Processing helix chain 'e' and resid 759 through 779 removed outlier: 6.157A pdb=" N ASN e 763 " --> pdb=" O ASN e 759 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ASN e 778 " --> pdb=" O ASN e 774 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N GLN e 779 " --> pdb=" O LEU e 775 " (cutoff:3.500A) Processing helix chain 'e' and resid 789 through 803 removed outlier: 4.807A pdb=" N ILE e 803 " --> pdb=" O LYS e 799 " (cutoff:3.500A) Processing helix chain 'e' and resid 806 through 814 Processing helix chain 'e' and resid 815 through 824 Proline residue: e 824 - end of helix Processing helix chain 'e' and resid 863 through 868 removed outlier: 4.395A pdb=" N THR e 867 " --> pdb=" O SER e 863 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N ASN e 868 " --> pdb=" O LEU e 864 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 863 through 868' Processing helix chain 'e' and resid 878 through 889 removed outlier: 4.976A pdb=" N GLY e 889 " --> pdb=" O ALA e 885 " (cutoff:3.500A) Processing helix chain 'e' and resid 896 through 910 Proline residue: e 907 - end of helix Processing helix chain 'e' and resid 913 through 939 removed outlier: 3.801A pdb=" N VAL e 922 " --> pdb=" O LEU e 918 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ILE e 923 " --> pdb=" O GLN e 919 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN e 937 " --> pdb=" O THR e 933 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ILE e 938 " --> pdb=" O LEU e 934 " (cutoff:3.500A) Processing helix chain 'e' and resid 958 through 978 removed outlier: 3.952A pdb=" N PHE e 977 " --> pdb=" O MET e 973 " (cutoff:3.500A) Processing helix chain 'e' and resid 984 through 989 removed outlier: 4.118A pdb=" N LEU e 988 " --> pdb=" O LEU e 984 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N SER e 989 " --> pdb=" O GLU e 985 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 984 through 989' Processing helix chain 'e' and resid 1018 through 1035 removed outlier: 4.292A pdb=" N ASP e1022 " --> pdb=" O SER e1018 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N CYS e1023 " --> pdb=" O VAL e1019 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N HIS e1033 " --> pdb=" O GLU e1029 " (cutoff:3.500A) Processing helix chain 'e' and resid 1111 through 1119 removed outlier: 4.000A pdb=" N ASN e1118 " --> pdb=" O LEU e1114 " (cutoff:3.500A) Processing helix chain 'e' and resid 1120 through 1132 removed outlier: 4.700A pdb=" N GLN e1124 " --> pdb=" O ARG e1120 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N ALA e1128 " --> pdb=" O GLN e1124 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N TRP e1129 " --> pdb=" O GLN e1125 " (cutoff:3.500A) Processing helix chain 'e' and resid 1159 through 1170 Processing helix chain 'e' and resid 1228 through 1233 removed outlier: 4.556A pdb=" N TYR e1232 " --> pdb=" O PRO e1228 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ASN e1233 " --> pdb=" O VAL e1229 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 1228 through 1233' Processing helix chain 'e' and resid 723 through 728 Processing sheet with id= 1, first strand: chain 'A' and resid 265 through 271 removed outlier: 5.102A pdb=" N SER A 265 " --> pdb=" O HIS A 307 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N VAL A 301 " --> pdb=" O ILE A 271 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 447 through 451 removed outlier: 3.605A pdb=" N ARG A1259 " --> pdb=" O VAL A 448 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 603 through 608 Processing sheet with id= 4, first strand: chain 'A' and resid 716 through 721 removed outlier: 3.754A pdb=" N ILE A 719 " --> pdb=" O LEU A 739 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N LEU A 739 " --> pdb=" O ILE A 719 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N TYR A 721 " --> pdb=" O GLU A 737 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N GLU A 737 " --> pdb=" O TYR A 721 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 845 through 851 removed outlier: 3.921A pdb=" N MET A 846 " --> pdb=" O GLN A1002 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLN A1002 " --> pdb=" O MET A 846 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ALA A 998 " --> pdb=" O THR A 850 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'A' and resid 1074 through 1077 removed outlier: 3.624A pdb=" N ILE A1109 " --> pdb=" O HIS A1075 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ILE A1139 " --> pdb=" O ILE A1045 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ILE A1045 " --> pdb=" O ILE A1139 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ASP A1044 " --> pdb=" O THR A1202 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N TYR A1198 " --> pdb=" O GLY A1048 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 1093 through 1096 No H-bonds generated for sheet with id= 7 Processing sheet with id= 8, first strand: chain 'A' and resid 1145 through 1152 removed outlier: 3.692A pdb=" N TYR A1151 " --> pdb=" O VAL A1182 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE A1184 " --> pdb=" O TYR A1151 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 266 through 271 removed outlier: 6.595A pdb=" N VAL B 301 " --> pdb=" O ILE B 271 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 377 through 380 removed outlier: 4.874A pdb=" N GLY B 377 " --> pdb=" O SER B 393 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'B' and resid 447 through 451 Processing sheet with id= 12, first strand: chain 'B' and resid 603 through 608 removed outlier: 6.055A pdb=" N VAL B 603 " --> pdb=" O VAL B 871 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N VAL B 847 " --> pdb=" O VAL B 871 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N MET B 846 " --> pdb=" O GLN B1002 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ALA B 998 " --> pdb=" O THR B 850 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 716 through 721 removed outlier: 4.808A pdb=" N GLU B 737 " --> pdb=" O TYR B 721 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 1074 through 1077 removed outlier: 3.799A pdb=" N ARG B1136 " --> pdb=" O GLY B1106 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ILE B1045 " --> pdb=" O ILE B1139 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ASP B1044 " --> pdb=" O THR B1202 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N TYR B1198 " --> pdb=" O GLY B1048 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 1093 through 1096 No H-bonds generated for sheet with id= 15 Processing sheet with id= 16, first strand: chain 'B' and resid 1145 through 1151 removed outlier: 3.671A pdb=" N TYR B1151 " --> pdb=" O VAL B1182 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 1154 through 1158 No H-bonds generated for sheet with id= 17 Processing sheet with id= 18, first strand: chain 'C' and resid 180 through 184 removed outlier: 4.264A pdb=" N ALA C 188 " --> pdb=" O CYS C 183 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 447 through 451 removed outlier: 3.645A pdb=" N VAL C 448 " --> pdb=" O ARG C1259 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'C' and resid 603 through 608 removed outlier: 5.377A pdb=" N VAL C 603 " --> pdb=" O VAL C 871 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N VAL C 847 " --> pdb=" O VAL C 871 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N MET C 846 " --> pdb=" O GLN C1002 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLN C1002 " --> pdb=" O MET C 846 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA C 998 " --> pdb=" O THR C 850 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'C' and resid 716 through 721 removed outlier: 6.367A pdb=" N LEU C 739 " --> pdb=" O ILE C 719 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TYR C 721 " --> pdb=" O GLU C 737 " (cutoff:3.500A) removed outlier: 5.138A pdb=" N GLU C 737 " --> pdb=" O TYR C 721 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'C' and resid 1074 through 1077 Processing sheet with id= 23, first strand: chain 'C' and resid 1082 through 1087 removed outlier: 4.245A pdb=" N ARG C1082 " --> pdb=" O ARG C1095 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY C1086 " --> pdb=" O ALA C1091 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N ALA C1091 " --> pdb=" O GLY C1086 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'C' and resid 1145 through 1151 removed outlier: 3.702A pdb=" N TYR C1151 " --> pdb=" O VAL C1182 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'C' and resid 1154 through 1158 No H-bonds generated for sheet with id= 25 Processing sheet with id= 26, first strand: chain 'D' and resid 266 through 271 removed outlier: 6.835A pdb=" N VAL D 301 " --> pdb=" O ILE D 271 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'D' and resid 377 through 380 removed outlier: 4.515A pdb=" N GLY D 377 " --> pdb=" O SER D 393 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N SER D 379 " --> pdb=" O LEU D 391 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'D' and resid 447 through 451 Processing sheet with id= 29, first strand: chain 'D' and resid 603 through 608 Processing sheet with id= 30, first strand: chain 'D' and resid 716 through 721 removed outlier: 3.556A pdb=" N ILE D 719 " --> pdb=" O LEU D 739 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N LEU D 739 " --> pdb=" O ILE D 719 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N GLU D 737 " --> pdb=" O TYR D 721 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'D' and resid 846 through 851 removed outlier: 3.914A pdb=" N MET D 846 " --> pdb=" O GLN D1002 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ALA D 998 " --> pdb=" O THR D 850 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'D' and resid 1074 through 1077 removed outlier: 3.606A pdb=" N ILE D1045 " --> pdb=" O ILE D1139 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N ASP D1044 " --> pdb=" O THR D1202 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N TYR D1198 " --> pdb=" O GLY D1048 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'D' and resid 1093 through 1096 removed outlier: 4.091A pdb=" N MET D1100 " --> pdb=" O ASP D1096 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'D' and resid 1145 through 1151 removed outlier: 3.680A pdb=" N TYR D1151 " --> pdb=" O VAL D1182 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'D' and resid 1154 through 1158 No H-bonds generated for sheet with id= 35 Processing sheet with id= 36, first strand: chain 'E' and resid 265 through 271 removed outlier: 4.378A pdb=" N SER E 265 " --> pdb=" O HIS E 307 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N VAL E 301 " --> pdb=" O ILE E 271 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'E' and resid 377 through 380 removed outlier: 5.044A pdb=" N GLY E 377 " --> pdb=" O SER E 393 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'E' and resid 447 through 451 Processing sheet with id= 39, first strand: chain 'E' and resid 603 through 608 removed outlier: 5.907A pdb=" N VAL E 607 " --> pdb=" O LEU E 875 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'E' and resid 716 through 721 removed outlier: 4.086A pdb=" N ILE E 719 " --> pdb=" O LEU E 739 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LEU E 739 " --> pdb=" O ILE E 719 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N TYR E 721 " --> pdb=" O GLU E 737 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N GLU E 737 " --> pdb=" O TYR E 721 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'E' and resid 845 through 852 removed outlier: 3.875A pdb=" N MET E 846 " --> pdb=" O GLN E1002 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLN E1002 " --> pdb=" O MET E 846 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N ALA E 998 " --> pdb=" O THR E 850 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN E 852 " --> pdb=" O GLN E 996 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N GLN E 996 " --> pdb=" O GLN E 852 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'E' and resid 1093 through 1096 removed outlier: 4.506A pdb=" N MET E1100 " --> pdb=" O ASP E1096 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'E' and resid 1106 through 1110 removed outlier: 3.509A pdb=" N ILE E1139 " --> pdb=" O ILE E1045 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ILE E1045 " --> pdb=" O ILE E1139 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N TYR E1198 " --> pdb=" O GLY E1048 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'E' and resid 1145 through 1152 removed outlier: 3.638A pdb=" N TYR E1151 " --> pdb=" O VAL E1182 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'E' and resid 1154 through 1158 No H-bonds generated for sheet with id= 45 Processing sheet with id= 46, first strand: chain 'H' and resid 42 through 46 No H-bonds generated for sheet with id= 46 Processing sheet with id= 47, first strand: chain 'H' and resid 163 through 167 removed outlier: 3.630A pdb=" N TYR H 233 " --> pdb=" O PHE H 199 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'H' and resid 434 through 438 removed outlier: 3.907A pdb=" N LEU H 435 " --> pdb=" O PHE H 644 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N PHE H 644 " --> pdb=" O LEU H 435 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TYR H 437 " --> pdb=" O LYS H 642 " (cutoff:3.500A) removed outlier: 7.710A pdb=" N GLU H 650 " --> pdb=" O PRO H 643 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N PHE H 612 " --> pdb=" O ALA H 655 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL H 574 " --> pdb=" O SER H 611 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N LYS H 615 " --> pdb=" O SER H 576 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N PHE H 573 " --> pdb=" O SER H 511 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'H' and resid 705 through 712 removed outlier: 3.613A pdb=" N ILE H 709 " --> pdb=" O ILE H 754 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR H 744 " --> pdb=" O VAL H 751 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA H 742 " --> pdb=" O THR H 753 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'H' and resid 824 through 828 removed outlier: 3.828A pdb=" N ILE H 885 " --> pdb=" O VAL H 824 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N MET H 889 " --> pdb=" O LEU H 828 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL H 921 " --> pdb=" O ASP H 884 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL H 886 " --> pdb=" O VAL H 921 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS H 888 " --> pdb=" O LEU H 923 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'H' and resid 948 through 952 removed outlier: 6.600A pdb=" N GLU H 958 " --> pdb=" O TYR H 949 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'H' and resid 978 through 981 Processing sheet with id= 53, first strand: chain 'I' and resid 42 through 46 No H-bonds generated for sheet with id= 53 Processing sheet with id= 54, first strand: chain 'I' and resid 163 through 167 removed outlier: 3.632A pdb=" N TYR I 233 " --> pdb=" O PHE I 199 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'I' and resid 434 through 438 removed outlier: 3.907A pdb=" N LEU I 435 " --> pdb=" O PHE I 644 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N PHE I 644 " --> pdb=" O LEU I 435 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TYR I 437 " --> pdb=" O LYS I 642 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N GLU I 650 " --> pdb=" O PRO I 643 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE I 612 " --> pdb=" O ALA I 655 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL I 574 " --> pdb=" O SER I 611 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N LYS I 615 " --> pdb=" O SER I 576 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N PHE I 573 " --> pdb=" O SER I 511 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'I' and resid 705 through 712 removed outlier: 3.614A pdb=" N ILE I 709 " --> pdb=" O ILE I 754 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR I 744 " --> pdb=" O VAL I 751 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA I 742 " --> pdb=" O THR I 753 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'I' and resid 824 through 828 removed outlier: 3.827A pdb=" N ILE I 885 " --> pdb=" O VAL I 824 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N MET I 889 " --> pdb=" O LEU I 828 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL I 921 " --> pdb=" O ASP I 884 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL I 886 " --> pdb=" O VAL I 921 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N CYS I 888 " --> pdb=" O LEU I 923 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'I' and resid 948 through 952 removed outlier: 6.601A pdb=" N GLU I 958 " --> pdb=" O TYR I 949 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'I' and resid 978 through 981 Processing sheet with id= 60, first strand: chain 'J' and resid 42 through 46 No H-bonds generated for sheet with id= 60 Processing sheet with id= 61, first strand: chain 'J' and resid 163 through 167 removed outlier: 3.630A pdb=" N TYR J 233 " --> pdb=" O PHE J 199 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'J' and resid 434 through 438 removed outlier: 3.906A pdb=" N LEU J 435 " --> pdb=" O PHE J 644 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N PHE J 644 " --> pdb=" O LEU J 435 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N TYR J 437 " --> pdb=" O LYS J 642 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N GLU J 650 " --> pdb=" O PRO J 643 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE J 612 " --> pdb=" O ALA J 655 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL J 574 " --> pdb=" O SER J 611 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N LYS J 615 " --> pdb=" O SER J 576 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N PHE J 573 " --> pdb=" O SER J 511 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'J' and resid 705 through 712 removed outlier: 3.614A pdb=" N ILE J 709 " --> pdb=" O ILE J 754 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR J 744 " --> pdb=" O VAL J 751 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA J 742 " --> pdb=" O THR J 753 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'J' and resid 824 through 828 removed outlier: 3.829A pdb=" N ILE J 885 " --> pdb=" O VAL J 824 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N MET J 889 " --> pdb=" O LEU J 828 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL J 921 " --> pdb=" O ASP J 884 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL J 886 " --> pdb=" O VAL J 921 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N CYS J 888 " --> pdb=" O LEU J 923 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'J' and resid 948 through 952 removed outlier: 6.600A pdb=" N GLU J 958 " --> pdb=" O TYR J 949 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'J' and resid 978 through 981 Processing sheet with id= 67, first strand: chain 'K' and resid 42 through 46 No H-bonds generated for sheet with id= 67 Processing sheet with id= 68, first strand: chain 'K' and resid 163 through 167 removed outlier: 3.632A pdb=" N TYR K 233 " --> pdb=" O PHE K 199 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'K' and resid 434 through 438 removed outlier: 3.908A pdb=" N LEU K 435 " --> pdb=" O PHE K 644 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N PHE K 644 " --> pdb=" O LEU K 435 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TYR K 437 " --> pdb=" O LYS K 642 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N GLU K 650 " --> pdb=" O PRO K 643 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE K 612 " --> pdb=" O ALA K 655 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL K 574 " --> pdb=" O SER K 611 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N LYS K 615 " --> pdb=" O SER K 576 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N PHE K 573 " --> pdb=" O SER K 511 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'K' and resid 705 through 712 removed outlier: 3.614A pdb=" N ILE K 709 " --> pdb=" O ILE K 754 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR K 744 " --> pdb=" O VAL K 751 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA K 742 " --> pdb=" O THR K 753 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'K' and resid 824 through 828 removed outlier: 3.829A pdb=" N ILE K 885 " --> pdb=" O VAL K 824 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N MET K 889 " --> pdb=" O LEU K 828 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL K 921 " --> pdb=" O ASP K 884 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL K 886 " --> pdb=" O VAL K 921 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N CYS K 888 " --> pdb=" O LEU K 923 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'K' and resid 948 through 952 removed outlier: 6.600A pdb=" N GLU K 958 " --> pdb=" O TYR K 949 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'K' and resid 978 through 981 Processing sheet with id= 74, first strand: chain 'L' and resid 42 through 46 No H-bonds generated for sheet with id= 74 Processing sheet with id= 75, first strand: chain 'L' and resid 163 through 167 removed outlier: 3.632A pdb=" N TYR L 233 " --> pdb=" O PHE L 199 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'L' and resid 434 through 438 removed outlier: 3.906A pdb=" N LEU L 435 " --> pdb=" O PHE L 644 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N PHE L 644 " --> pdb=" O LEU L 435 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TYR L 437 " --> pdb=" O LYS L 642 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N GLU L 650 " --> pdb=" O PRO L 643 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N PHE L 612 " --> pdb=" O ALA L 655 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL L 574 " --> pdb=" O SER L 611 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N LYS L 615 " --> pdb=" O SER L 576 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N PHE L 573 " --> pdb=" O SER L 511 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'L' and resid 705 through 712 removed outlier: 3.613A pdb=" N ILE L 709 " --> pdb=" O ILE L 754 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR L 744 " --> pdb=" O VAL L 751 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA L 742 " --> pdb=" O THR L 753 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'L' and resid 824 through 828 removed outlier: 3.829A pdb=" N ILE L 885 " --> pdb=" O VAL L 824 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N MET L 889 " --> pdb=" O LEU L 828 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL L 921 " --> pdb=" O ASP L 884 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL L 886 " --> pdb=" O VAL L 921 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N CYS L 888 " --> pdb=" O LEU L 923 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'L' and resid 948 through 952 removed outlier: 6.601A pdb=" N GLU L 958 " --> pdb=" O TYR L 949 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'L' and resid 978 through 981 Processing sheet with id= 81, first strand: chain 'R' and resid 72 through 76 removed outlier: 6.023A pdb=" N TYR R 72 " --> pdb=" O LYS R 84 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG R 80 " --> pdb=" O ASP R 76 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'R' and resid 167 through 170 removed outlier: 5.483A pdb=" N LEU R 167 " --> pdb=" O ASP R 176 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS R 174 " --> pdb=" O ASP R 169 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'R' and resid 206 through 210 removed outlier: 4.150A pdb=" N LEU R 210 " --> pdb=" O GLY R 213 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'R' and resid 292 through 297 No H-bonds generated for sheet with id= 84 Processing sheet with id= 85, first strand: chain 'R' and resid 515 through 519 removed outlier: 3.566A pdb=" N ARG R 526 " --> pdb=" O ARG R 518 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'R' and resid 660 through 664 removed outlier: 3.731A pdb=" N HIS R 675 " --> pdb=" O TYR R 661 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE R 673 " --> pdb=" O VAL R 663 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'R' and resid 728 through 731 removed outlier: 5.336A pdb=" N ASN R 728 " --> pdb=" O ILE R 739 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL R 730 " --> pdb=" O LEU R 737 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE R 582 " --> pdb=" O MET R 738 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY R 742 " --> pdb=" O PRO R 578 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'R' and resid 1196 through 1199 No H-bonds generated for sheet with id= 88 Processing sheet with id= 89, first strand: chain 'U' and resid 153 through 156 removed outlier: 4.236A pdb=" N LEU U 167 " --> pdb=" O TYR U 74 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'U' and resid 202 through 206 removed outlier: 4.073A pdb=" N ASN U 203 " --> pdb=" O ALA U 2 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL U 6 " --> pdb=" O GLY U 205 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N MET U 218 " --> pdb=" O ALA U 5 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'U' and resid 316 through 321 removed outlier: 3.603A pdb=" N ARG U 316 " --> pdb=" O VAL U 304 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE U 302 " --> pdb=" O LEU U 318 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET U 320 " --> pdb=" O VAL U 300 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL U 300 " --> pdb=" O MET U 320 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL U 295 " --> pdb=" O ILE U 396 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N HIS U 394 " --> pdb=" O VAL U 297 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'U' and resid 335 through 339 removed outlier: 4.836A pdb=" N ALA U 336 " --> pdb=" O ILE U 387 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE U 387 " --> pdb=" O ALA U 336 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'U' and resid 361 through 364 removed outlier: 3.847A pdb=" N LEU U 361 " --> pdb=" O TYR U 370 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASP U 363 " --> pdb=" O CYS U 368 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N CYS U 368 " --> pdb=" O ASP U 363 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'U' and resid 524 through 529 Processing sheet with id= 95, first strand: chain 'U' and resid 665 through 669 Processing sheet with id= 96, first strand: chain 'a' and resid 181 through 184 removed outlier: 4.638A pdb=" N TYR a 181 " --> pdb=" O LEU a 190 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA a 188 " --> pdb=" O CYS a 183 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'a' and resid 231 through 234 removed outlier: 4.147A pdb=" N THR a 221 " --> pdb=" O GLN a 234 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'a' and resid 257 through 260 Processing sheet with id= 99, first strand: chain 'a' and resid 265 through 271 removed outlier: 5.014A pdb=" N SER a 265 " --> pdb=" O HIS a 307 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL a 301 " --> pdb=" O ILE a 271 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'a' and resid 716 through 720 Processing sheet with id=101, first strand: chain 'a' and resid 846 through 851 removed outlier: 4.159A pdb=" N MET a 846 " --> pdb=" O GLN a1002 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLN a1003 " --> pdb=" O ARG a1007 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ARG a1007 " --> pdb=" O GLN a1003 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'a' and resid 1082 through 1086 removed outlier: 5.067A pdb=" N ARG a1082 " --> pdb=" O ARG a1095 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ALA a1091 " --> pdb=" O GLY a1086 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'a' and resid 1106 through 1110 removed outlier: 3.796A pdb=" N ILE a1137 " --> pdb=" O ILE a1047 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ILE a1045 " --> pdb=" O ILE a1139 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR a1198 " --> pdb=" O GLY a1048 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'a' and resid 1145 through 1151 removed outlier: 3.597A pdb=" N TYR a1151 " --> pdb=" O VAL a1182 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'a' and resid 1154 through 1157 No H-bonds generated for sheet with id=105 Processing sheet with id=106, first strand: chain 'a' and resid 490 through 495 removed outlier: 7.892A pdb=" N TYR a 490 " --> pdb=" O VAL a1274 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL a1274 " --> pdb=" O TYR a 490 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'b' and resid 245 through 248 removed outlier: 3.934A pdb=" N THR b 221 " --> pdb=" O GLN b 234 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'b' and resid 265 through 271 removed outlier: 4.716A pdb=" N SER b 265 " --> pdb=" O HIS b 307 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N VAL b 301 " --> pdb=" O ILE b 271 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'b' and resid 434 through 437 removed outlier: 6.545A pdb=" N TRP b 447 " --> pdb=" O ALA b 437 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ARG b1259 " --> pdb=" O VAL b 448 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'b' and resid 603 through 608 removed outlier: 3.948A pdb=" N LEU b 875 " --> pdb=" O THR b 605 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'b' and resid 716 through 720 Processing sheet with id=112, first strand: chain 'b' and resid 847 through 851 removed outlier: 3.537A pdb=" N TYR b1001 " --> pdb=" O PHE b1009 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARG b1007 " --> pdb=" O GLN b1003 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'b' and resid 1093 through 1096 No H-bonds generated for sheet with id=113 Processing sheet with id=114, first strand: chain 'b' and resid 1106 through 1110 Processing sheet with id=115, first strand: chain 'b' and resid 1145 through 1151 removed outlier: 3.767A pdb=" N HIS b1149 " --> pdb=" O PHE b1180 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TYR b1151 " --> pdb=" O VAL b1182 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'c' and resid 180 through 183 removed outlier: 3.582A pdb=" N TYR c 181 " --> pdb=" O LEU c 190 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA c 188 " --> pdb=" O CYS c 183 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'c' and resid 245 through 248 removed outlier: 3.553A pdb=" N GLN c 234 " --> pdb=" O THR c 221 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR c 221 " --> pdb=" O GLN c 234 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'c' and resid 257 through 260 removed outlier: 4.164A pdb=" N LEU c 372 " --> pdb=" O THR c 257 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N GLY c 377 " --> pdb=" O SER c 393 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'c' and resid 265 through 270 removed outlier: 4.638A pdb=" N SER c 265 " --> pdb=" O HIS c 307 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'c' and resid 434 through 437 removed outlier: 6.898A pdb=" N TRP c 447 " --> pdb=" O ALA c 437 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'c' and resid 603 through 608 Processing sheet with id=122, first strand: chain 'c' and resid 716 through 720 Processing sheet with id=123, first strand: chain 'c' and resid 846 through 851 removed outlier: 3.846A pdb=" N MET c 846 " --> pdb=" O GLN c1002 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR c1001 " --> pdb=" O PHE c1009 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N ARG c1007 " --> pdb=" O GLN c1003 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'c' and resid 1074 through 1077 removed outlier: 3.656A pdb=" N ILE c1045 " --> pdb=" O ILE c1139 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ASP c1044 " --> pdb=" O THR c1202 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N TYR c1198 " --> pdb=" O GLY c1048 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'c' and resid 1081 through 1086 No H-bonds generated for sheet with id=125 Processing sheet with id=126, first strand: chain 'c' and resid 1145 through 1151 Processing sheet with id=127, first strand: chain 'c' and resid 1154 through 1158 No H-bonds generated for sheet with id=127 Processing sheet with id=128, first strand: chain 'd' and resid 180 through 184 removed outlier: 3.833A pdb=" N ALA d 188 " --> pdb=" O CYS d 183 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'd' and resid 245 through 248 removed outlier: 3.978A pdb=" N THR d 221 " --> pdb=" O GLN d 234 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N ILE d 220 " --> pdb=" O PRO d1265 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N GLU d 446 " --> pdb=" O ALA d1261 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'd' and resid 257 through 260 Processing sheet with id=131, first strand: chain 'd' and resid 265 through 271 removed outlier: 4.693A pdb=" N SER d 265 " --> pdb=" O HIS d 307 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N HIS d 307 " --> pdb=" O SER d 265 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N VAL d 301 " --> pdb=" O ILE d 271 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'd' and resid 603 through 608 Processing sheet with id=133, first strand: chain 'd' and resid 716 through 720 Processing sheet with id=134, first strand: chain 'd' and resid 846 through 851 removed outlier: 3.916A pdb=" N MET d 846 " --> pdb=" O GLN d1002 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE d 999 " --> pdb=" O VAL d1011 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N ARG d1007 " --> pdb=" O GLN d1003 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'd' and resid 1082 through 1085 removed outlier: 4.419A pdb=" N ARG d1082 " --> pdb=" O ARG d1095 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'd' and resid 1105 through 1110 removed outlier: 3.950A pdb=" N GLY d1106 " --> pdb=" O GLU d1134 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG d1136 " --> pdb=" O GLY d1106 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N ASP d1044 " --> pdb=" O THR d1202 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N TYR d1198 " --> pdb=" O GLY d1048 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'd' and resid 1145 through 1151 removed outlier: 3.557A pdb=" N PHE d1180 " --> pdb=" O MET d1147 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N VAL d1182 " --> pdb=" O HIS d1149 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N TYR d1151 " --> pdb=" O VAL d1182 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'd' and resid 1154 through 1158 No H-bonds generated for sheet with id=138 Processing sheet with id=139, first strand: chain 'd' and resid 490 through 495 removed outlier: 6.742A pdb=" N TYR d 490 " --> pdb=" O VAL d1274 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N VAL d1274 " --> pdb=" O TYR d 490 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'e' and resid 180 through 183 removed outlier: 4.142A pdb=" N ALA e 188 " --> pdb=" O CYS e 183 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'e' and resid 220 through 224 removed outlier: 3.968A pdb=" N THR e 221 " --> pdb=" O GLN e 234 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN e 234 " --> pdb=" O THR e 221 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'e' and resid 257 through 260 removed outlier: 4.233A pdb=" N GLY e 377 " --> pdb=" O SER e 393 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'e' and resid 265 through 271 removed outlier: 4.429A pdb=" N SER e 265 " --> pdb=" O HIS e 307 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LYS e 267 " --> pdb=" O VAL e 305 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N VAL e 301 " --> pdb=" O ILE e 271 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'e' and resid 282 through 285 removed outlier: 6.382A pdb=" N SER e 288 " --> pdb=" O PHE e 285 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'e' and resid 434 through 437 removed outlier: 3.524A pdb=" N ASP e 435 " --> pdb=" O ASP e 449 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N TRP e 447 " --> pdb=" O ALA e 437 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'e' and resid 604 through 608 removed outlier: 3.926A pdb=" N LEU e 875 " --> pdb=" O THR e 605 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'e' and resid 716 through 720 removed outlier: 4.099A pdb=" N ILE e 719 " --> pdb=" O LEU e 739 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'e' and resid 847 through 851 removed outlier: 3.510A pdb=" N ILE e 999 " --> pdb=" O VAL e1011 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN e1003 " --> pdb=" O ARG e1007 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N ARG e1007 " --> pdb=" O GLN e1003 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'e' and resid 1044 through 1048 removed outlier: 3.740A pdb=" N ILE e1045 " --> pdb=" O ILE e1139 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'e' and resid 1145 through 1152 Processing sheet with id=151, first strand: chain 'e' and resid 1155 through 1158 removed outlier: 4.117A pdb=" N ALA e1157 " --> pdb=" O PRO e1194 " (cutoff:3.500A) 5205 hydrogen bonds defined for protein. 15540 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: 78.60 Time building geometry restraints manager: 48.97 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 29342 1.33 - 1.45: 37346 1.45 - 1.58: 81784 1.58 - 1.70: 21 1.70 - 1.83: 1313 Bond restraints: 149806 Sorted by residual: bond pdb=" CG SAM I1301 " pdb=" SD SAM I1301 " ideal model delta sigma weight residual 1.820 1.659 0.161 2.00e-02 2.50e+03 6.44e+01 bond pdb=" CG SAM H1301 " pdb=" SD SAM H1301 " ideal model delta sigma weight residual 1.820 1.662 0.158 2.00e-02 2.50e+03 6.26e+01 bond pdb=" SD SAM H1301 " pdb=" C5' SAM H1301 " ideal model delta sigma weight residual 1.811 1.659 0.152 2.00e-02 2.50e+03 5.77e+01 bond pdb=" SD SAM I1301 " pdb=" C5' SAM I1301 " ideal model delta sigma weight residual 1.811 1.659 0.152 2.00e-02 2.50e+03 5.76e+01 bond pdb=" CG SAM L1301 " pdb=" SD SAM L1301 " ideal model delta sigma weight residual 1.820 1.670 0.150 2.00e-02 2.50e+03 5.63e+01 ... (remaining 149801 not shown) Histogram of bond angle deviations from ideal: 91.09 - 102.16: 578 102.16 - 113.24: 85611 113.24 - 124.32: 114219 124.32 - 135.39: 4229 135.39 - 146.47: 9 Bond angle restraints: 204646 Sorted by residual: angle pdb=" N TRP E 713 " pdb=" CA TRP E 713 " pdb=" C TRP E 713 " ideal model delta sigma weight residual 108.22 92.18 16.04 9.00e-01 1.23e+00 3.17e+02 angle pdb=" N ARG e 318 " pdb=" CA ARG e 318 " pdb=" C ARG e 318 " ideal model delta sigma weight residual 108.41 91.09 17.32 1.61e+00 3.86e-01 1.16e+02 angle pdb=" N GLN L 71 " pdb=" CA GLN L 71 " pdb=" C GLN L 71 " ideal model delta sigma weight residual 111.14 100.71 10.43 1.08e+00 8.57e-01 9.32e+01 angle pdb=" NE ARG c 514 " pdb=" CZ ARG c 514 " pdb=" NH2 ARG c 514 " ideal model delta sigma weight residual 119.20 126.69 -7.49 9.00e-01 1.23e+00 6.93e+01 angle pdb=" N VAL e 314 " pdb=" CA VAL e 314 " pdb=" C VAL e 314 " ideal model delta sigma weight residual 108.17 118.31 -10.14 1.40e+00 5.10e-01 5.25e+01 ... (remaining 204641 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.58: 85122 16.58 - 33.17: 3878 33.17 - 49.75: 836 49.75 - 66.34: 74 66.34 - 82.92: 135 Dihedral angle restraints: 90045 sinusoidal: 35582 harmonic: 54463 Sorted by residual: dihedral pdb=" N SAM I1301 " pdb=" C SAM I1301 " pdb=" CA SAM I1301 " pdb=" CB SAM I1301 " ideal model delta harmonic sigma weight residual 122.80 156.89 -34.09 0 2.50e+00 1.60e-01 1.86e+02 dihedral pdb=" C SAM I1301 " pdb=" N SAM I1301 " pdb=" CA SAM I1301 " pdb=" CB SAM I1301 " ideal model delta harmonic sigma weight residual -122.60 -156.47 33.87 0 2.50e+00 1.60e-01 1.84e+02 dihedral pdb=" CA ILE U 135 " pdb=" C ILE U 135 " pdb=" N SER U 136 " pdb=" CA SER U 136 " ideal model delta harmonic sigma weight residual 180.00 134.71 45.29 0 5.00e+00 4.00e-02 8.21e+01 ... (remaining 90042 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.682: 23172 0.682 - 1.363: 1 1.363 - 2.045: 4 2.045 - 2.727: 0 2.727 - 3.408: 2 Chirality restraints: 23179 Sorted by residual: chirality pdb=" SD SAM J1301 " pdb=" CG SAM J1301 " pdb=" CE SAM J1301 " pdb=" C5' SAM J1301 " both_signs ideal model delta sigma weight residual False 5.50 2.10 3.41 2.00e-01 2.50e+01 2.90e+02 chirality pdb=" SD SAM K1301 " pdb=" CG SAM K1301 " pdb=" CE SAM K1301 " pdb=" C5' SAM K1301 " both_signs ideal model delta sigma weight residual False 5.50 2.10 3.41 2.00e-01 2.50e+01 2.90e+02 chirality pdb=" SD SAM L1301 " pdb=" CG SAM L1301 " pdb=" CE SAM L1301 " pdb=" C5' SAM L1301 " both_signs ideal model delta sigma weight residual False 5.50 3.50 2.01 2.00e-01 2.50e+01 1.01e+02 ... (remaining 23176 not shown) Planarity restraints: 26460 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE b1110 " 0.070 5.00e-02 4.00e+02 1.07e-01 1.84e+01 pdb=" N PRO b1111 " -0.185 5.00e-02 4.00e+02 pdb=" CA PRO b1111 " 0.058 5.00e-02 4.00e+02 pdb=" CD PRO b1111 " 0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA SER J 576 " 0.019 2.00e-02 2.50e+03 3.77e-02 1.42e+01 pdb=" C SER J 576 " -0.065 2.00e-02 2.50e+03 pdb=" O SER J 576 " 0.024 2.00e-02 2.50e+03 pdb=" N ASP J 577 " 0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER B 289 " -0.018 2.00e-02 2.50e+03 3.52e-02 1.24e+01 pdb=" C SER B 289 " 0.061 2.00e-02 2.50e+03 pdb=" O SER B 289 " -0.023 2.00e-02 2.50e+03 pdb=" N TYR B 290 " -0.021 2.00e-02 2.50e+03 ... (remaining 26457 not shown) Histogram of nonbonded interaction distances: 1.40 - 2.10: 8 2.10 - 2.80: 39520 2.80 - 3.50: 204882 3.50 - 4.20: 346657 4.20 - 4.90: 581875 Nonbonded interactions: 1172942 Sorted by model distance: nonbonded pdb=" OG SER I 518 " pdb=" O SAM I1301 " model vdw 1.398 2.440 nonbonded pdb=" OG SER H 518 " pdb=" O SAM H1301 " model vdw 1.468 2.440 nonbonded pdb=" CG2 VAL K 578 " pdb=" O4' SAM K1301 " model vdw 1.818 2.768 nonbonded pdb=" OD2 ASP K 577 " pdb=" N SAM K1301 " model vdw 1.823 2.520 nonbonded pdb=" OD2 ASP K 577 " pdb=" OXT SAM K1301 " model vdw 1.992 3.040 ... (remaining 1172937 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 '1' and (resid 3 through 12 or resid 41 through 88 or resid 101 through 1 \ 66)) selection = (chain '2' and (resid 3 through 12 or resid 41 through 88 or resid 101 through 1 \ 66)) selection = (chain '3' and (resid 3 through 88 or resid 101 through 166)) selection = (chain '4' and (resid 3 through 12 or resid 41 through 166)) selection = (chain '5' and (resid 3 through 12 or resid 41 through 88 or resid 101 through 1 \ 66)) } ncs_group { reference = (chain 'A' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'B' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'C' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'D' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'E' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'a' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'b' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'c' and resid 247 through 1265) selection = (chain 'd' and (resid 247 through 563 or resid 569 through 1265)) selection = (chain 'e' and (resid 247 through 563 or resid 569 through 1265)) } ncs_group { reference = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } 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=0.00 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: 1.430 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: 0.120 Extract box with map and model: 12.920 Check model and map are aligned: 1.550 Set scattering table: 0.990 Process input model: 408.480 Find NCS groups from input model: 11.320 Set up NCS constraints: 0.740 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 439.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 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 : 0.008 0.161 149806 Z= 0.494 Angle : 1.090 26.169 204646 Z= 0.580 Chirality : 0.074 3.408 23179 Planarity : 0.008 0.107 26460 Dihedral : 10.873 82.923 54805 Min Nonbonded Distance : 1.398 Molprobity Statistics. All-atom Clashscore : 7.56 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.80 % Favored : 91.08 % Rotamer: Outliers : 0.30 % Allowed : 2.83 % Favored : 96.87 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.23 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.92 (0.05), residues: 18445 helix: -2.07 (0.05), residues: 6528 sheet: -2.78 (0.10), residues: 1981 loop : -3.01 (0.05), residues: 9936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP B 627 HIS 0.027 0.003 HIS B 206 PHE 0.042 0.003 PHE R1224 TYR 0.042 0.003 TYR D 948 ARG 0.033 0.001 ARG R1205 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6475 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 6426 time to evaluate : 12.723 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 68 SER cc_start: 0.8153 (p) cc_final: 0.7639 (p) REVERT: 1 114 GLU cc_start: 0.8706 (pm20) cc_final: 0.8458 (pm20) REVERT: 1 133 LEU cc_start: 0.8182 (mt) cc_final: 0.7266 (mp) REVERT: 1 138 ASN cc_start: 0.8280 (t0) cc_final: 0.8034 (t0) REVERT: 1 152 THR cc_start: 0.8846 (m) cc_final: 0.8202 (m) REVERT: 1 156 GLU cc_start: 0.8513 (mp0) cc_final: 0.8055 (mp0) REVERT: 1 163 SER cc_start: 0.8645 (p) cc_final: 0.8419 (p) REVERT: 2 70 GLU cc_start: 0.6507 (tt0) cc_final: 0.6115 (tt0) REVERT: 2 97 GLU cc_start: 0.7781 (tm-30) cc_final: 0.6879 (tm-30) REVERT: 2 131 ASN cc_start: 0.8657 (m110) cc_final: 0.8378 (m-40) REVERT: 2 147 GLN cc_start: 0.8929 (pp30) cc_final: 0.8326 (pp30) REVERT: 2 159 SER cc_start: 0.9167 (t) cc_final: 0.8740 (p) REVERT: 2 163 SER cc_start: 0.9249 (m) cc_final: 0.8973 (p) REVERT: 3 9 LYS cc_start: 0.6671 (tmtt) cc_final: 0.5762 (tmtt) REVERT: 3 48 SER cc_start: 0.8578 (t) cc_final: 0.8367 (p) REVERT: 3 68 SER cc_start: 0.8829 (t) cc_final: 0.8432 (p) REVERT: 3 103 ASP cc_start: 0.9090 (m-30) cc_final: 0.8742 (m-30) REVERT: 3 128 ASN cc_start: 0.8736 (t0) cc_final: 0.8486 (t0) REVERT: 3 134 SER cc_start: 0.9083 (t) cc_final: 0.8247 (t) REVERT: 3 142 GLU cc_start: 0.8920 (tp30) cc_final: 0.8328 (mm-30) REVERT: 3 162 VAL cc_start: 0.8562 (t) cc_final: 0.8338 (m) REVERT: 4 7 LYS cc_start: 0.9405 (ttmt) cc_final: 0.9073 (ttpt) REVERT: 4 53 TYR cc_start: 0.8867 (t80) cc_final: 0.8258 (t80) REVERT: 4 117 LYS cc_start: 0.8543 (ptpp) cc_final: 0.8082 (mmtm) REVERT: 4 127 ILE cc_start: 0.9560 (mt) cc_final: 0.9244 (mt) REVERT: 4 154 ILE cc_start: 0.9079 (mt) cc_final: 0.8362 (mt) REVERT: 4 165 HIS cc_start: 0.8310 (m90) cc_final: 0.7459 (m90) REVERT: 5 6 ARG cc_start: 0.7201 (OUTLIER) cc_final: 0.6403 (pmt-80) REVERT: 5 11 LYS cc_start: 0.6305 (OUTLIER) cc_final: 0.5987 (pptt) REVERT: 5 67 GLU cc_start: 0.7589 (tm-30) cc_final: 0.7338 (tm-30) REVERT: 5 100 ASP cc_start: 0.8109 (t70) cc_final: 0.7876 (m-30) REVERT: 5 112 ASP cc_start: 0.8615 (m-30) cc_final: 0.8185 (m-30) REVERT: 5 131 ASN cc_start: 0.9114 (m-40) cc_final: 0.8666 (m110) REVERT: 5 159 SER cc_start: 0.9051 (t) cc_final: 0.8652 (p) REVERT: A 216 ILE cc_start: 0.9130 (mm) cc_final: 0.8903 (mm) REVERT: A 228 GLN cc_start: 0.8726 (mm110) cc_final: 0.8338 (mt0) REVERT: A 254 ARG cc_start: 0.8405 (tpp80) cc_final: 0.7738 (mmm-85) REVERT: A 315 ASP cc_start: 0.9121 (t70) cc_final: 0.8848 (t0) REVERT: A 329 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8512 (mt-10) REVERT: A 387 GLU cc_start: 0.8788 (pm20) cc_final: 0.8281 (pm20) REVERT: A 413 THR cc_start: 0.6489 (OUTLIER) cc_final: 0.6115 (t) REVERT: A 426 CYS cc_start: 0.8642 (m) cc_final: 0.8252 (m) REVERT: A 439 MET cc_start: 0.4765 (tpt) cc_final: 0.4341 (mmp) REVERT: A 446 GLU cc_start: 0.8815 (mp0) cc_final: 0.8188 (mp0) REVERT: A 502 ASN cc_start: 0.8209 (t0) cc_final: 0.7964 (t0) REVERT: A 538 ASP cc_start: 0.9536 (t0) cc_final: 0.9321 (t0) REVERT: A 560 MET cc_start: 0.8595 (mmp) cc_final: 0.8378 (mmp) REVERT: A 578 LEU cc_start: 0.8634 (mt) cc_final: 0.8176 (mt) REVERT: A 605 THR cc_start: 0.8949 (m) cc_final: 0.8411 (p) REVERT: A 611 SER cc_start: 0.8876 (m) cc_final: 0.8588 (p) REVERT: A 655 MET cc_start: 0.8403 (tpp) cc_final: 0.7697 (tpt) REVERT: A 676 SER cc_start: 0.8913 (p) cc_final: 0.7673 (p) REVERT: A 708 ILE cc_start: 0.8623 (tt) cc_final: 0.8384 (tt) REVERT: A 709 ILE cc_start: 0.9302 (mm) cc_final: 0.8977 (mm) REVERT: A 719 ILE cc_start: 0.8926 (tp) cc_final: 0.8652 (tt) REVERT: A 822 ILE cc_start: 0.9092 (mm) cc_final: 0.8699 (mm) REVERT: A 825 MET cc_start: 0.8778 (mmp) cc_final: 0.8374 (mmt) REVERT: A 846 MET cc_start: 0.9071 (ppp) cc_final: 0.7956 (ppp) REVERT: A 868 ASN cc_start: 0.9216 (p0) cc_final: 0.9001 (p0) REVERT: A 899 VAL cc_start: 0.8382 (t) cc_final: 0.8102 (t) REVERT: A 903 ASP cc_start: 0.8190 (m-30) cc_final: 0.7571 (m-30) REVERT: A 1040 ILE cc_start: 0.8021 (mm) cc_final: 0.7506 (mp) REVERT: A 1068 ASP cc_start: 0.7953 (p0) cc_final: 0.7624 (p0) REVERT: A 1082 ARG cc_start: 0.8580 (mtt90) cc_final: 0.7166 (ptt180) REVERT: A 1093 MET cc_start: 0.4954 (tpt) cc_final: 0.4202 (tpt) REVERT: A 1227 ILE cc_start: 0.7987 (mm) cc_final: 0.7682 (mp) REVERT: A 1233 ASN cc_start: 0.8368 (t0) cc_final: 0.8112 (t0) REVERT: B 243 LYS cc_start: 0.8335 (ptpp) cc_final: 0.7939 (ptpp) REVERT: B 246 GLN cc_start: 0.9203 (tm-30) cc_final: 0.8834 (tt0) REVERT: B 249 HIS cc_start: 0.8228 (m-70) cc_final: 0.8026 (m90) REVERT: B 263 CYS cc_start: 0.7753 (p) cc_final: 0.7379 (p) REVERT: B 268 ILE cc_start: 0.9407 (mt) cc_final: 0.9200 (mt) REVERT: B 285 PHE cc_start: 0.9097 (t80) cc_final: 0.8787 (t80) REVERT: B 513 GLU cc_start: 0.8293 (mp0) cc_final: 0.7163 (mp0) REVERT: B 524 ASN cc_start: 0.9136 (t0) cc_final: 0.8929 (t0) REVERT: B 608 ILE cc_start: 0.7695 (mp) cc_final: 0.7341 (mm) REVERT: B 625 ASN cc_start: 0.8713 (m110) cc_final: 0.8180 (m110) REVERT: B 676 SER cc_start: 0.8550 (t) cc_final: 0.8288 (t) REVERT: B 691 ILE cc_start: 0.8127 (pt) cc_final: 0.7898 (pt) REVERT: B 713 TRP cc_start: 0.8120 (t-100) cc_final: 0.7879 (t-100) REVERT: B 737 GLU cc_start: 0.6914 (tt0) cc_final: 0.6445 (tm-30) REVERT: B 751 THR cc_start: 0.8892 (p) cc_final: 0.8237 (t) REVERT: B 818 GLU cc_start: 0.8241 (mp0) cc_final: 0.7969 (mp0) REVERT: B 846 MET cc_start: 0.8676 (ppp) cc_final: 0.8368 (ppp) REVERT: B 894 ASP cc_start: 0.8389 (m-30) cc_final: 0.8071 (p0) REVERT: B 967 GLU cc_start: 0.7678 (OUTLIER) cc_final: 0.7409 (pm20) REVERT: B 974 LYS cc_start: 0.9087 (mtpt) cc_final: 0.8460 (mttt) REVERT: B 983 LEU cc_start: 0.5773 (tt) cc_final: 0.5303 (tp) REVERT: B 996 GLN cc_start: 0.7742 (pt0) cc_final: 0.7469 (pt0) REVERT: B 1025 GLN cc_start: 0.8796 (mm110) cc_final: 0.6906 (tt0) REVERT: B 1052 SER cc_start: 0.8586 (p) cc_final: 0.8307 (p) REVERT: B 1164 SER cc_start: 0.9583 (t) cc_final: 0.9231 (m) REVERT: C 247 LEU cc_start: 0.9549 (mt) cc_final: 0.9249 (mm) REVERT: C 285 PHE cc_start: 0.8490 (t80) cc_final: 0.7778 (t80) REVERT: C 342 GLU cc_start: 0.7928 (mm-30) cc_final: 0.7656 (mm-30) REVERT: C 398 ASP cc_start: 0.8144 (t0) cc_final: 0.7543 (t0) REVERT: C 415 ASN cc_start: 0.7656 (m-40) cc_final: 0.6592 (m-40) REVERT: C 425 SER cc_start: 0.9126 (t) cc_final: 0.8847 (p) REVERT: C 439 MET cc_start: 0.1998 (ttt) cc_final: 0.1703 (tpt) REVERT: C 466 MET cc_start: 0.9001 (tpt) cc_final: 0.8724 (tpp) REVERT: C 585 ASN cc_start: 0.8688 (p0) cc_final: 0.8275 (p0) REVERT: C 605 THR cc_start: 0.8509 (m) cc_final: 0.7963 (p) REVERT: C 622 SER cc_start: 0.7012 (t) cc_final: 0.6658 (p) REVERT: C 641 ASP cc_start: 0.8766 (t0) cc_final: 0.8226 (t0) REVERT: C 660 GLU cc_start: 0.8147 (pm20) cc_final: 0.7906 (pm20) REVERT: C 664 MET cc_start: 0.8738 (mmm) cc_final: 0.8528 (mmm) REVERT: C 676 SER cc_start: 0.8992 (t) cc_final: 0.8729 (p) REVERT: C 684 TRP cc_start: 0.7809 (m-10) cc_final: 0.7443 (m-10) REVERT: C 687 CYS cc_start: 0.7660 (p) cc_final: 0.7211 (p) REVERT: C 694 ILE cc_start: 0.8681 (mm) cc_final: 0.8080 (tt) REVERT: C 739 LEU cc_start: 0.8694 (tp) cc_final: 0.8384 (tp) REVERT: C 806 MET cc_start: 0.8446 (mmp) cc_final: 0.8242 (mmp) REVERT: C 807 THR cc_start: 0.9212 (m) cc_final: 0.8954 (p) REVERT: C 822 ILE cc_start: 0.8883 (mm) cc_final: 0.8609 (mm) REVERT: C 888 SER cc_start: 0.8330 (m) cc_final: 0.8107 (m) REVERT: C 911 ASP cc_start: 0.8875 (t0) cc_final: 0.8541 (p0) REVERT: C 978 ASP cc_start: 0.8421 (t70) cc_final: 0.7754 (t0) REVERT: C 981 ASP cc_start: 0.8221 (p0) cc_final: 0.7903 (p0) REVERT: C 1014 GLU cc_start: 0.4998 (mm-30) cc_final: 0.3751 (mm-30) REVERT: C 1029 GLU cc_start: 0.8594 (tm-30) cc_final: 0.8352 (tm-30) REVERT: C 1040 ILE cc_start: 0.8585 (mm) cc_final: 0.8186 (mm) REVERT: C 1124 GLN cc_start: 0.8647 (mt0) cc_final: 0.8379 (mt0) REVERT: C 1185 SER cc_start: 0.8782 (m) cc_final: 0.8382 (p) REVERT: C 1199 ILE cc_start: 0.8959 (mm) cc_final: 0.8685 (mt) REVERT: C 1248 PRO cc_start: 0.9112 (Cg_exo) cc_final: 0.8872 (Cg_endo) REVERT: D 267 LYS cc_start: 0.8890 (ptmt) cc_final: 0.8404 (pttm) REVERT: D 374 ARG cc_start: 0.7537 (ptm160) cc_final: 0.7234 (ptm160) REVERT: D 439 MET cc_start: 0.8799 (mmm) cc_final: 0.7965 (mmm) REVERT: D 446 GLU cc_start: 0.7645 (mp0) cc_final: 0.7104 (mp0) REVERT: D 449 ASP cc_start: 0.8380 (m-30) cc_final: 0.7865 (m-30) REVERT: D 605 THR cc_start: 0.8995 (m) cc_final: 0.8298 (p) REVERT: D 650 MET cc_start: 0.9104 (mmm) cc_final: 0.8430 (mmm) REVERT: D 708 ILE cc_start: 0.9105 (mt) cc_final: 0.8734 (tt) REVERT: D 765 ARG cc_start: 0.8334 (ttp-110) cc_final: 0.7916 (ttp80) REVERT: D 773 LYS cc_start: 0.7847 (ttmt) cc_final: 0.7593 (mtpp) REVERT: D 846 MET cc_start: 0.9072 (ppp) cc_final: 0.8732 (ppp) REVERT: D 878 ASP cc_start: 0.7543 (t0) cc_final: 0.6848 (t0) REVERT: D 967 GLU cc_start: 0.8379 (tp30) cc_final: 0.7792 (tp30) REVERT: D 985 GLU cc_start: 0.8732 (mt-10) cc_final: 0.8466 (mt-10) REVERT: D 987 LEU cc_start: 0.8829 (tt) cc_final: 0.8625 (tt) REVERT: D 994 MET cc_start: 0.7881 (mtp) cc_final: 0.7631 (mtp) REVERT: D 1042 ARG cc_start: 0.8577 (mtp180) cc_final: 0.8362 (ttm110) REVERT: D 1080 ASP cc_start: 0.8127 (t0) cc_final: 0.7525 (p0) REVERT: D 1097 GLU cc_start: 0.7259 (tp30) cc_final: 0.6164 (tp30) REVERT: D 1121 TYR cc_start: 0.9383 (t80) cc_final: 0.9155 (t80) REVERT: D 1131 LYS cc_start: 0.9350 (tttt) cc_final: 0.8471 (mttt) REVERT: D 1239 ASP cc_start: 0.9086 (m-30) cc_final: 0.8836 (m-30) REVERT: D 1249 GLU cc_start: 0.8010 (mp0) cc_final: 0.7495 (pm20) REVERT: E 285 PHE cc_start: 0.8097 (t80) cc_final: 0.7870 (t80) REVERT: E 302 SER cc_start: 0.9234 (m) cc_final: 0.8765 (p) REVERT: E 332 ILE cc_start: 0.8561 (tp) cc_final: 0.8301 (mm) REVERT: E 344 LEU cc_start: 0.8920 (tp) cc_final: 0.8707 (tp) REVERT: E 415 ASN cc_start: 0.7726 (m-40) cc_final: 0.7162 (m-40) REVERT: E 457 LEU cc_start: 0.8719 (tp) cc_final: 0.8513 (tp) REVERT: E 464 ARG cc_start: 0.7380 (mmt90) cc_final: 0.6192 (mmt180) REVERT: E 485 GLU cc_start: 0.8724 (pp20) cc_final: 0.8384 (pp20) REVERT: E 565 GLU cc_start: 0.7997 (pt0) cc_final: 0.7762 (pm20) REVERT: E 582 ARG cc_start: 0.7879 (mpp-170) cc_final: 0.7583 (mtm-85) REVERT: E 656 MET cc_start: 0.7692 (ptp) cc_final: 0.7305 (ptp) REVERT: E 660 GLU cc_start: 0.8164 (pm20) cc_final: 0.7019 (mp0) REVERT: E 676 SER cc_start: 0.9101 (p) cc_final: 0.8539 (p) REVERT: E 684 TRP cc_start: 0.7145 (m-10) cc_final: 0.6895 (m-10) REVERT: E 761 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8342 (mm) REVERT: E 773 LYS cc_start: 0.8785 (ttmm) cc_final: 0.8368 (tptp) REVERT: E 782 GLN cc_start: 0.8235 (mm110) cc_final: 0.7984 (mp-120) REVERT: E 793 MET cc_start: 0.9023 (tpp) cc_final: 0.8681 (tpp) REVERT: E 814 LEU cc_start: 0.8990 (mt) cc_final: 0.8668 (mp) REVERT: E 832 GLN cc_start: 0.9237 (mt0) cc_final: 0.8970 (mt0) REVERT: E 894 ASP cc_start: 0.7637 (t0) cc_final: 0.7076 (p0) REVERT: E 906 TYR cc_start: 0.8641 (t80) cc_final: 0.8077 (t80) REVERT: E 913 GLU cc_start: 0.7759 (pp20) cc_final: 0.6904 (pp20) REVERT: E 921 ASP cc_start: 0.8756 (m-30) cc_final: 0.8490 (m-30) REVERT: E 925 CYS cc_start: 0.8603 (m) cc_final: 0.8397 (m) REVERT: E 926 GLU cc_start: 0.8170 (mm-30) cc_final: 0.7854 (tp30) REVERT: E 970 ASN cc_start: 0.8571 (t0) cc_final: 0.8247 (t0) REVERT: E 984 LEU cc_start: 0.9005 (pt) cc_final: 0.8620 (pt) REVERT: E 985 GLU cc_start: 0.8407 (mm-30) cc_final: 0.8172 (mm-30) REVERT: E 1019 VAL cc_start: 0.9051 (t) cc_final: 0.8644 (p) REVERT: E 1023 CYS cc_start: 0.9297 (m) cc_final: 0.8913 (m) REVERT: E 1126 PHE cc_start: 0.8696 (m-80) cc_final: 0.8227 (m-80) REVERT: E 1127 ASP cc_start: 0.9034 (m-30) cc_final: 0.8802 (m-30) REVERT: E 1131 LYS cc_start: 0.9122 (tttt) cc_final: 0.8918 (tttm) REVERT: E 1173 THR cc_start: 0.8573 (t) cc_final: 0.8309 (p) REVERT: E 1181 MET cc_start: 0.8825 (ttp) cc_final: 0.8416 (ttm) REVERT: E 1224 ASP cc_start: 0.8708 (t0) cc_final: 0.8322 (p0) REVERT: E 1248 PRO cc_start: 0.8635 (Cg_exo) cc_final: 0.8237 (Cg_endo) REVERT: H 8 ARG cc_start: 0.7849 (ppt90) cc_final: 0.6855 (ptt90) REVERT: H 13 LEU cc_start: 0.7345 (pt) cc_final: 0.6728 (pt) REVERT: H 69 ASP cc_start: 0.6828 (t0) cc_final: 0.6335 (t70) REVERT: H 183 ASP cc_start: 0.7681 (t70) cc_final: 0.6659 (t0) REVERT: H 258 GLU cc_start: 0.7962 (tp30) cc_final: 0.7456 (tt0) REVERT: H 271 ARG cc_start: 0.8445 (mmm-85) cc_final: 0.7364 (mmt-90) REVERT: H 274 GLN cc_start: 0.8729 (mt0) cc_final: 0.8471 (mp10) REVERT: H 286 ARG cc_start: 0.6640 (tpt90) cc_final: 0.6169 (mmm160) REVERT: H 295 ASP cc_start: 0.8743 (t0) cc_final: 0.8419 (t0) REVERT: H 329 SER cc_start: 0.8244 (p) cc_final: 0.7811 (p) REVERT: H 337 ASP cc_start: 0.7122 (t0) cc_final: 0.6635 (t0) REVERT: H 357 SER cc_start: 0.7322 (t) cc_final: 0.7012 (t) REVERT: H 366 GLN cc_start: 0.7761 (mm-40) cc_final: 0.7385 (mm-40) REVERT: H 395 GLN cc_start: 0.6501 (mm110) cc_final: 0.5572 (tt0) REVERT: H 399 GLN cc_start: 0.6731 (mt0) cc_final: 0.5404 (mm-40) REVERT: H 409 GLU cc_start: 0.7409 (mm-30) cc_final: 0.6753 (mt-10) REVERT: H 419 GLN cc_start: 0.8129 (tt0) cc_final: 0.7419 (tm-30) REVERT: H 422 LEU cc_start: 0.7931 (pt) cc_final: 0.6934 (pt) REVERT: H 425 ASP cc_start: 0.7047 (t0) cc_final: 0.6643 (t0) REVERT: H 495 GLN cc_start: 0.7967 (mm-40) cc_final: 0.6974 (tm-30) REVERT: H 553 ASP cc_start: 0.7062 (t0) cc_final: 0.6798 (t0) REVERT: H 575 TYR cc_start: 0.6991 (t80) cc_final: 0.6179 (t80) REVERT: H 613 VAL cc_start: 0.8626 (t) cc_final: 0.8392 (t) REVERT: H 628 GLU cc_start: 0.7321 (tt0) cc_final: 0.6344 (tm-30) REVERT: H 632 LEU cc_start: 0.8376 (mp) cc_final: 0.8130 (mt) REVERT: H 656 PHE cc_start: 0.7031 (m-80) cc_final: 0.6073 (m-80) REVERT: H 679 TYR cc_start: 0.7577 (t80) cc_final: 0.7302 (t80) REVERT: H 708 ILE cc_start: 0.7219 (pt) cc_final: 0.6227 (pt) REVERT: H 719 MET cc_start: 0.5759 (pp-130) cc_final: 0.5030 (ppp) REVERT: H 739 LYS cc_start: 0.7692 (ptpt) cc_final: 0.7411 (ptpt) REVERT: H 788 LEU cc_start: 0.8593 (mt) cc_final: 0.8353 (mt) REVERT: H 799 ASN cc_start: 0.8454 (m-40) cc_final: 0.7885 (p0) REVERT: H 811 TYR cc_start: 0.8146 (m-10) cc_final: 0.7578 (m-10) REVERT: H 899 LYS cc_start: 0.7824 (mttt) cc_final: 0.7310 (tptt) REVERT: H 901 MET cc_start: 0.8044 (ptm) cc_final: 0.7712 (ppp) REVERT: H 963 MET cc_start: 0.4773 (ptp) cc_final: 0.4543 (pmm) REVERT: H 990 TRP cc_start: 0.7765 (p-90) cc_final: 0.7183 (p-90) REVERT: H 993 LEU cc_start: 0.8173 (mt) cc_final: 0.7192 (tp) REVERT: H 997 GLU cc_start: 0.9222 (mt-10) cc_final: 0.8251 (mp0) REVERT: H 1019 MET cc_start: 0.6748 (pmm) cc_final: 0.6376 (ptp) REVERT: I 4 VAL cc_start: 0.8187 (m) cc_final: 0.7985 (t) REVERT: I 8 ARG cc_start: 0.6159 (ppt90) cc_final: 0.5369 (ppt170) REVERT: I 13 LEU cc_start: 0.7238 (pt) cc_final: 0.6409 (pt) REVERT: I 29 ASP cc_start: 0.8484 (t0) cc_final: 0.8043 (t0) REVERT: I 48 ASN cc_start: 0.7358 (t0) cc_final: 0.7071 (t0) REVERT: I 173 LEU cc_start: 0.8553 (tt) cc_final: 0.8274 (tt) REVERT: I 222 VAL cc_start: 0.5381 (OUTLIER) cc_final: 0.5029 (p) REVERT: I 237 THR cc_start: 0.7386 (t) cc_final: 0.7099 (p) REVERT: I 247 HIS cc_start: 0.8357 (m90) cc_final: 0.7966 (m90) REVERT: I 258 GLU cc_start: 0.6947 (tp30) cc_final: 0.6255 (tt0) REVERT: I 271 ARG cc_start: 0.7996 (mmm-85) cc_final: 0.7514 (tpp-160) REVERT: I 325 ARG cc_start: 0.8929 (ttt-90) cc_final: 0.8643 (tpp80) REVERT: I 409 GLU cc_start: 0.8357 (mm-30) cc_final: 0.7853 (mp0) REVERT: I 417 LEU cc_start: 0.8158 (mt) cc_final: 0.7814 (mt) REVERT: I 425 ASP cc_start: 0.7360 (t0) cc_final: 0.6716 (m-30) REVERT: I 507 ARG cc_start: 0.6923 (mpp-170) cc_final: 0.6636 (mmt180) REVERT: I 525 ASP cc_start: 0.7711 (p0) cc_final: 0.7392 (p0) REVERT: I 566 PHE cc_start: 0.6501 (t80) cc_final: 0.5935 (t80) REVERT: I 591 SER cc_start: 0.8585 (m) cc_final: 0.8206 (p) REVERT: I 628 GLU cc_start: 0.7904 (tt0) cc_final: 0.6540 (tp30) REVERT: I 712 GLU cc_start: 0.8276 (pp20) cc_final: 0.7869 (pm20) REVERT: I 713 ASN cc_start: 0.8048 (p0) cc_final: 0.7816 (p0) REVERT: I 776 ASP cc_start: 0.8540 (t0) cc_final: 0.8324 (t70) REVERT: I 809 MET cc_start: 0.7050 (tpp) cc_final: 0.6737 (mmm) REVERT: I 828 LEU cc_start: 0.7421 (mm) cc_final: 0.6559 (tp) REVERT: I 833 GLU cc_start: 0.6425 (mp0) cc_final: 0.5810 (mp0) REVERT: I 882 ARG cc_start: 0.8189 (pmt-80) cc_final: 0.7720 (mmt180) REVERT: I 924 ILE cc_start: 0.7012 (pt) cc_final: 0.6399 (pt) REVERT: I 931 ASP cc_start: 0.7263 (t0) cc_final: 0.6219 (p0) REVERT: I 946 ASN cc_start: 0.8431 (m-40) cc_final: 0.7567 (t0) REVERT: I 963 MET cc_start: 0.5852 (ptp) cc_final: 0.5623 (ptm) REVERT: I 1019 MET cc_start: 0.7795 (pmm) cc_final: 0.7578 (ptp) REVERT: J 23 ARG cc_start: 0.7998 (ptt-90) cc_final: 0.6701 (ttp-110) REVERT: J 43 TRP cc_start: 0.7841 (p90) cc_final: 0.5412 (p90) REVERT: J 82 TRP cc_start: 0.6067 (t60) cc_final: 0.5647 (t60) REVERT: J 160 HIS cc_start: 0.6613 (m-70) cc_final: 0.6408 (m170) REVERT: J 173 LEU cc_start: 0.8636 (tt) cc_final: 0.8229 (tt) REVERT: J 247 HIS cc_start: 0.8745 (m90) cc_final: 0.8387 (m90) REVERT: J 255 LEU cc_start: 0.7892 (mp) cc_final: 0.7579 (mp) REVERT: J 271 ARG cc_start: 0.7575 (mmm-85) cc_final: 0.7177 (mmm-85) REVERT: J 283 TYR cc_start: 0.6102 (m-10) cc_final: 0.5705 (m-80) REVERT: J 325 ARG cc_start: 0.8858 (ttt-90) cc_final: 0.8217 (mmm160) REVERT: J 366 GLN cc_start: 0.7281 (mm-40) cc_final: 0.7034 (mp10) REVERT: J 372 ARG cc_start: 0.7730 (mmp-170) cc_final: 0.7134 (mmm-85) REVERT: J 409 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8256 (tp30) REVERT: J 414 VAL cc_start: 0.7962 (p) cc_final: 0.7630 (m) REVERT: J 416 GLN cc_start: 0.7381 (tp40) cc_final: 0.6898 (mp10) REVERT: J 417 LEU cc_start: 0.8729 (mt) cc_final: 0.8451 (mt) REVERT: J 471 LEU cc_start: 0.8277 (tp) cc_final: 0.8038 (tp) REVERT: J 559 ILE cc_start: 0.6373 (pt) cc_final: 0.6106 (pt) REVERT: J 575 TYR cc_start: 0.6098 (t80) cc_final: 0.5883 (t80) REVERT: J 596 GLU cc_start: 0.8405 (mm-30) cc_final: 0.8006 (mm-30) REVERT: J 603 VAL cc_start: 0.8322 (t) cc_final: 0.8105 (p) REVERT: J 620 THR cc_start: 0.8406 (p) cc_final: 0.7607 (t) REVERT: J 631 ILE cc_start: 0.8582 (mm) cc_final: 0.8242 (mp) REVERT: J 665 THR cc_start: 0.7656 (p) cc_final: 0.7379 (p) REVERT: J 684 LEU cc_start: 0.8837 (tt) cc_final: 0.8372 (tt) REVERT: J 691 LEU cc_start: 0.8493 (tp) cc_final: 0.8277 (mp) REVERT: J 719 MET cc_start: 0.8005 (pp-130) cc_final: 0.7326 (ppp) REVERT: J 766 LYS cc_start: 0.8266 (ttpp) cc_final: 0.7997 (ttmm) REVERT: J 869 GLU cc_start: 0.6491 (pt0) cc_final: 0.6255 (mp0) REVERT: J 931 ASP cc_start: 0.6721 (t0) cc_final: 0.5993 (p0) REVERT: J 941 GLU cc_start: 0.7094 (pm20) cc_final: 0.6311 (pm20) REVERT: J 963 MET cc_start: 0.6756 (ptp) cc_final: 0.6530 (ptm) REVERT: J 992 LYS cc_start: 0.8454 (ptmt) cc_final: 0.8068 (ptpp) REVERT: J 997 GLU cc_start: 0.9220 (mt-10) cc_final: 0.8890 (mp0) REVERT: K 8 ARG cc_start: 0.6973 (ppt90) cc_final: 0.6473 (ppt170) REVERT: K 23 ARG cc_start: 0.7196 (ptt-90) cc_final: 0.6471 (ttp-170) REVERT: K 31 TYR cc_start: 0.7280 (t80) cc_final: 0.6790 (t80) REVERT: K 68 PHE cc_start: 0.8514 (m-10) cc_final: 0.8119 (m-80) REVERT: K 142 MET cc_start: 0.6295 (tpt) cc_final: 0.5659 (tmm) REVERT: K 202 ASP cc_start: 0.8032 (t0) cc_final: 0.7723 (t0) REVERT: K 217 SER cc_start: 0.8012 (p) cc_final: 0.7478 (m) REVERT: K 222 VAL cc_start: 0.5468 (OUTLIER) cc_final: 0.4871 (p) REVERT: K 247 HIS cc_start: 0.7626 (m90) cc_final: 0.7156 (m90) REVERT: K 249 ILE cc_start: 0.8367 (pt) cc_final: 0.8136 (pt) REVERT: K 262 GLU cc_start: 0.8548 (tp30) cc_final: 0.8238 (mm-30) REVERT: K 325 ARG cc_start: 0.8653 (ttt-90) cc_final: 0.8159 (ttm-80) REVERT: K 349 ARG cc_start: 0.0225 (mtt180) cc_final: -0.1789 (ttm170) REVERT: K 411 ASP cc_start: 0.8996 (t0) cc_final: 0.8709 (m-30) REVERT: K 425 ASP cc_start: 0.7949 (t0) cc_final: 0.7398 (m-30) REVERT: K 446 ARG cc_start: 0.2763 (mmt180) cc_final: 0.2362 (mtt-85) REVERT: K 510 GLN cc_start: 0.7193 (mm-40) cc_final: 0.6906 (mm110) REVERT: K 575 TYR cc_start: 0.6501 (t80) cc_final: 0.5883 (t80) REVERT: K 650 GLU cc_start: 0.8172 (pt0) cc_final: 0.7834 (pp20) REVERT: K 719 MET cc_start: 0.6340 (pp-130) cc_final: 0.5965 (ppp) REVERT: K 778 ARG cc_start: 0.7712 (tpt170) cc_final: 0.7304 (tpp-160) REVERT: K 805 VAL cc_start: 0.8739 (t) cc_final: 0.8463 (t) REVERT: K 808 THR cc_start: 0.8270 (m) cc_final: 0.7964 (p) REVERT: K 946 ASN cc_start: 0.8000 (m-40) cc_final: 0.7754 (t0) REVERT: K 956 ARG cc_start: 0.8226 (mtp180) cc_final: 0.7944 (ttt180) REVERT: K 961 SER cc_start: 0.6837 (t) cc_final: 0.6633 (m) REVERT: K 963 MET cc_start: 0.5933 (ptp) cc_final: 0.5658 (ptp) REVERT: K 1010 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8764 (pt0) REVERT: K 1019 MET cc_start: 0.7541 (pmm) cc_final: 0.6667 (pmm) REVERT: L 4 VAL cc_start: 0.8470 (m) cc_final: 0.8209 (m) REVERT: L 8 ARG cc_start: 0.7951 (ppt90) cc_final: 0.7635 (ptm-80) REVERT: L 18 ILE cc_start: 0.8731 (tp) cc_final: 0.8492 (pt) REVERT: L 23 ARG cc_start: 0.7990 (ptt-90) cc_final: 0.7169 (ptm160) REVERT: L 48 ASN cc_start: 0.7008 (t0) cc_final: 0.6518 (t0) REVERT: L 94 LYS cc_start: 0.7637 (tttt) cc_final: 0.7308 (ttpp) REVERT: L 183 ASP cc_start: 0.8434 (t70) cc_final: 0.7472 (t0) REVERT: L 222 VAL cc_start: 0.6209 (OUTLIER) cc_final: 0.5391 (p) REVERT: L 247 HIS cc_start: 0.8254 (m90) cc_final: 0.7800 (m90) REVERT: L 255 LEU cc_start: 0.7967 (mp) cc_final: 0.7719 (mp) REVERT: L 274 GLN cc_start: 0.8834 (mt0) cc_final: 0.8404 (pm20) REVERT: L 284 HIS cc_start: 0.6564 (t-90) cc_final: 0.6310 (t-90) REVERT: L 291 TYR cc_start: 0.7610 (t80) cc_final: 0.7404 (t80) REVERT: L 301 LEU cc_start: 0.6794 (mp) cc_final: 0.6545 (mp) REVERT: L 325 ARG cc_start: 0.8016 (ttt-90) cc_final: 0.7529 (ttp80) REVERT: L 337 ASP cc_start: 0.6670 (t0) cc_final: 0.6257 (t0) REVERT: L 349 ARG cc_start: 0.0595 (mtt180) cc_final: -0.1284 (ttm170) REVERT: L 416 GLN cc_start: 0.7756 (tp40) cc_final: 0.7489 (tp-100) REVERT: L 417 LEU cc_start: 0.8889 (mt) cc_final: 0.8618 (mm) REVERT: L 425 ASP cc_start: 0.7013 (t0) cc_final: 0.6624 (t0) REVERT: L 461 PHE cc_start: 0.7318 (m-10) cc_final: 0.7034 (m-10) REVERT: L 465 GLU cc_start: 0.9072 (mm-30) cc_final: 0.8762 (mm-30) REVERT: L 486 ASP cc_start: 0.8602 (m-30) cc_final: 0.8228 (m-30) REVERT: L 497 ILE cc_start: 0.7440 (pt) cc_final: 0.6697 (mm) REVERT: L 525 ASP cc_start: 0.8364 (p0) cc_final: 0.7882 (p0) REVERT: L 528 LEU cc_start: 0.9191 (mt) cc_final: 0.8875 (mt) REVERT: L 556 LYS cc_start: 0.8322 (mmpt) cc_final: 0.7970 (mmtm) REVERT: L 575 TYR cc_start: 0.6528 (t80) cc_final: 0.5931 (t80) REVERT: L 594 LEU cc_start: 0.8357 (mt) cc_final: 0.8063 (tt) REVERT: L 627 ILE cc_start: 0.8620 (pt) cc_final: 0.8338 (tt) REVERT: L 628 GLU cc_start: 0.8492 (tt0) cc_final: 0.7935 (pt0) REVERT: L 719 MET cc_start: 0.6991 (pp-130) cc_final: 0.6211 (ppp) REVERT: L 799 ASN cc_start: 0.8866 (m-40) cc_final: 0.8200 (p0) REVERT: L 812 ASN cc_start: 0.8500 (m-40) cc_final: 0.8221 (m-40) REVERT: L 823 ASP cc_start: 0.6938 (t0) cc_final: 0.6724 (m-30) REVERT: L 860 CYS cc_start: 0.7316 (p) cc_final: 0.6990 (p) REVERT: L 946 ASN cc_start: 0.8411 (m-40) cc_final: 0.8137 (t0) REVERT: L 956 ARG cc_start: 0.8297 (mtp180) cc_final: 0.7783 (mtt-85) REVERT: L 967 GLU cc_start: 0.8661 (tp30) cc_final: 0.8268 (mm-30) REVERT: L 997 GLU cc_start: 0.8535 (mt-10) cc_final: 0.8165 (mm-30) REVERT: R 14 GLU cc_start: 0.8122 (pm20) cc_final: 0.7773 (pm20) REVERT: R 25 ASP cc_start: 0.8484 (m-30) cc_final: 0.8032 (t0) REVERT: R 42 VAL cc_start: 0.8748 (t) cc_final: 0.8346 (t) REVERT: R 101 GLU cc_start: 0.8659 (mp0) cc_final: 0.8363 (mp0) REVERT: R 102 LEU cc_start: 0.9000 (mm) cc_final: 0.8772 (tp) REVERT: R 167 LEU cc_start: 0.8170 (mt) cc_final: 0.7850 (mp) REVERT: R 218 MET cc_start: 0.8836 (mpp) cc_final: 0.8475 (mpp) REVERT: R 239 LEU cc_start: 0.9285 (mm) cc_final: 0.9029 (mm) REVERT: R 252 LEU cc_start: 0.8749 (mp) cc_final: 0.8238 (mt) REVERT: R 272 LYS cc_start: 0.9279 (mmmt) cc_final: 0.8886 (mmmm) REVERT: R 350 ARG cc_start: 0.9330 (ttm170) cc_final: 0.9045 (ttm-80) REVERT: R 380 THR cc_start: 0.8419 (m) cc_final: 0.7215 (m) REVERT: R 426 TYR cc_start: 0.8434 (t80) cc_final: 0.7945 (t80) REVERT: R 447 PHE cc_start: 0.8671 (t80) cc_final: 0.8373 (t80) REVERT: R 493 GLN cc_start: 0.8224 (mt0) cc_final: 0.7907 (mp10) REVERT: R 500 LEU cc_start: 0.7695 (mm) cc_final: 0.7398 (mt) REVERT: R 513 THR cc_start: 0.7935 (m) cc_final: 0.7096 (m) REVERT: R 514 SER cc_start: 0.8074 (p) cc_final: 0.7393 (t) REVERT: R 515 MET cc_start: 0.7632 (mmp) cc_final: 0.5786 (mmp) REVERT: R 528 ILE cc_start: 0.5180 (tt) cc_final: 0.4877 (mt) REVERT: R 529 MET cc_start: 0.7465 (ptp) cc_final: 0.7085 (pmm) REVERT: R 549 ILE cc_start: 0.9049 (mm) cc_final: 0.8556 (tp) REVERT: R 556 SER cc_start: 0.7347 (m) cc_final: 0.6841 (t) REVERT: R 557 THR cc_start: 0.6557 (t) cc_final: 0.5654 (t) REVERT: R 659 PHE cc_start: 0.6737 (m-10) cc_final: 0.6471 (m-80) REVERT: R 661 TYR cc_start: 0.7975 (m-10) cc_final: 0.7731 (m-80) REVERT: R 663 VAL cc_start: 0.7971 (t) cc_final: 0.7398 (t) REVERT: R 676 MET cc_start: 0.7796 (mmp) cc_final: 0.7315 (mmp) REVERT: R 680 PHE cc_start: 0.7952 (t80) cc_final: 0.7409 (t80) REVERT: R 701 THR cc_start: 0.8878 (p) cc_final: 0.8668 (p) REVERT: R 703 LEU cc_start: 0.8728 (mt) cc_final: 0.8440 (mt) REVERT: R 704 THR cc_start: 0.8813 (m) cc_final: 0.7772 (m) REVERT: R 709 GLU cc_start: 0.9146 (tp30) cc_final: 0.8146 (tp30) REVERT: R 715 ASP cc_start: 0.9105 (m-30) cc_final: 0.8816 (m-30) REVERT: R 716 VAL cc_start: 0.8837 (m) cc_final: 0.8157 (p) REVERT: R 757 LEU cc_start: 0.8194 (pp) cc_final: 0.7859 (pp) REVERT: R 776 ASP cc_start: 0.7599 (p0) cc_final: 0.7128 (p0) REVERT: R 829 VAL cc_start: 0.8375 (t) cc_final: 0.8157 (t) REVERT: R 886 TRP cc_start: 0.7696 (m100) cc_final: 0.6905 (m100) REVERT: R 995 TRP cc_start: 0.8952 (t-100) cc_final: 0.8550 (t-100) REVERT: R 1011 ASP cc_start: 0.8608 (m-30) cc_final: 0.8406 (m-30) REVERT: R 1014 HIS cc_start: 0.8888 (t-90) cc_final: 0.8563 (t-170) REVERT: R 1057 LEU cc_start: 0.9276 (OUTLIER) cc_final: 0.8840 (mm) REVERT: R 1082 ASP cc_start: 0.6741 (p0) cc_final: 0.6377 (p0) REVERT: R 1125 ASP cc_start: 0.8658 (m-30) cc_final: 0.8358 (p0) REVERT: R 1147 MET cc_start: 0.8227 (mmp) cc_final: 0.7843 (mmm) REVERT: R 1154 GLU cc_start: 0.8030 (pm20) cc_final: 0.7476 (pm20) REVERT: R 1185 MET cc_start: 0.9072 (mpp) cc_final: 0.8868 (mpp) REVERT: R 1200 LEU cc_start: 0.8557 (tp) cc_final: 0.8232 (tt) REVERT: R 1229 MET cc_start: 0.9001 (ttm) cc_final: 0.8652 (ttm) REVERT: R 1240 ILE cc_start: 0.8350 (tp) cc_final: 0.8005 (tp) REVERT: U 27 ASP cc_start: 0.7344 (t0) cc_final: 0.7100 (t70) REVERT: U 117 GLU cc_start: 0.8180 (tt0) cc_final: 0.7855 (tt0) REVERT: U 292 VAL cc_start: 0.6788 (t) cc_final: 0.6511 (t) REVERT: U 320 MET cc_start: 0.9107 (ttm) cc_final: 0.8524 (ttp) REVERT: U 330 LEU cc_start: 0.8272 (mm) cc_final: 0.7975 (mm) REVERT: U 362 THR cc_start: 0.7842 (m) cc_final: 0.7503 (p) REVERT: U 372 ILE cc_start: 0.8844 (pt) cc_final: 0.8345 (pt) REVERT: U 377 MET cc_start: 0.8257 (mmt) cc_final: 0.8030 (mmt) REVERT: U 435 LYS cc_start: 0.7395 (mtpp) cc_final: 0.7166 (ttmm) REVERT: U 442 VAL cc_start: 0.9192 (p) cc_final: 0.8661 (m) REVERT: U 474 ASP cc_start: 0.8100 (p0) cc_final: 0.7551 (t70) REVERT: U 475 ASP cc_start: 0.8907 (t0) cc_final: 0.8619 (m-30) REVERT: U 479 TRP cc_start: 0.8674 (t60) cc_final: 0.8467 (t60) REVERT: U 490 ASP cc_start: 0.8222 (p0) cc_final: 0.7492 (p0) REVERT: U 494 GLN cc_start: 0.9117 (mt0) cc_final: 0.8773 (mm-40) REVERT: U 516 ASP cc_start: 0.8952 (m-30) cc_final: 0.8560 (p0) REVERT: U 542 HIS cc_start: 0.7228 (m-70) cc_final: 0.6522 (m170) REVERT: U 584 GLN cc_start: 0.8226 (mm110) cc_final: 0.7745 (mm-40) REVERT: U 649 ARG cc_start: 0.8954 (ttp80) cc_final: 0.8354 (mmt180) REVERT: U 706 THR cc_start: 0.9130 (p) cc_final: 0.8466 (t) REVERT: a 182 GLN cc_start: 0.8304 (pp30) cc_final: 0.7736 (pp30) REVERT: a 224 ILE cc_start: 0.9012 (tt) cc_final: 0.8681 (tt) REVERT: a 263 CYS cc_start: 0.8118 (t) cc_final: 0.7864 (t) REVERT: a 290 TYR cc_start: 0.7983 (m-10) cc_final: 0.7544 (m-10) REVERT: a 455 ASP cc_start: 0.8332 (p0) cc_final: 0.7998 (p0) REVERT: a 464 ARG cc_start: 0.8983 (mtt-85) cc_final: 0.8737 (mtp85) REVERT: a 538 ASP cc_start: 0.8200 (m-30) cc_final: 0.7723 (m-30) REVERT: a 572 SER cc_start: 0.7440 (t) cc_final: 0.6951 (p) REVERT: a 609 ASP cc_start: 0.8696 (t0) cc_final: 0.8327 (t70) REVERT: a 616 ASP cc_start: 0.8301 (m-30) cc_final: 0.8028 (m-30) REVERT: a 628 ASP cc_start: 0.8796 (t0) cc_final: 0.8306 (t0) REVERT: a 680 THR cc_start: 0.8642 (p) cc_final: 0.8442 (p) REVERT: a 818 GLU cc_start: 0.8025 (mt-10) cc_final: 0.7611 (mt-10) REVERT: a 850 THR cc_start: 0.8750 (m) cc_final: 0.8432 (p) REVERT: a 864 LEU cc_start: 0.8435 (pt) cc_final: 0.8111 (tt) REVERT: a 886 LEU cc_start: 0.9140 (tt) cc_final: 0.8928 (mp) REVERT: a 952 ILE cc_start: 0.8174 (mp) cc_final: 0.7703 (mp) REVERT: a 956 ARG cc_start: 0.8409 (ptp-110) cc_final: 0.7531 (ptp-110) REVERT: a 1015 MET cc_start: 0.8976 (tpt) cc_final: 0.8687 (tpp) REVERT: a 1034 GLU cc_start: 0.7113 (mm-30) cc_final: 0.6906 (mm-30) REVERT: a 1068 ASP cc_start: 0.6999 (p0) cc_final: 0.6508 (p0) REVERT: a 1076 ILE cc_start: 0.8230 (mp) cc_final: 0.8001 (mt) REVERT: a 1093 MET cc_start: 0.8573 (mmm) cc_final: 0.8196 (mmm) REVERT: a 1152 ASP cc_start: 0.8629 (t0) cc_final: 0.7888 (t70) REVERT: a 1160 TRP cc_start: 0.8675 (t-100) cc_final: 0.8171 (t-100) REVERT: a 1163 THR cc_start: 0.9387 (m) cc_final: 0.9088 (p) REVERT: a 1263 GLU cc_start: 0.8187 (pp20) cc_final: 0.7934 (pp20) REVERT: b 187 SER cc_start: 0.7440 (t) cc_final: 0.6641 (t) REVERT: b 236 SER cc_start: 0.9252 (m) cc_final: 0.8878 (p) REVERT: b 290 TYR cc_start: 0.7607 (m-10) cc_final: 0.7299 (m-10) REVERT: b 350 ASN cc_start: 0.9077 (t0) cc_final: 0.8374 (t0) REVERT: b 352 LEU cc_start: 0.8949 (mt) cc_final: 0.8745 (mt) REVERT: b 386 THR cc_start: 0.8783 (m) cc_final: 0.8415 (p) REVERT: b 387 GLU cc_start: 0.8499 (mm-30) cc_final: 0.8219 (mp0) REVERT: b 390 ASN cc_start: 0.8858 (m110) cc_final: 0.8631 (m110) REVERT: b 440 MET cc_start: 0.8720 (mtp) cc_final: 0.8379 (mtm) REVERT: b 477 THR cc_start: 0.8504 (m) cc_final: 0.7844 (m) REVERT: b 513 GLU cc_start: 0.8442 (mp0) cc_final: 0.7834 (mp0) REVERT: b 557 SER cc_start: 0.9206 (m) cc_final: 0.8875 (p) REVERT: b 609 ASP cc_start: 0.7795 (t0) cc_final: 0.7485 (t0) REVERT: b 619 SER cc_start: 0.9373 (t) cc_final: 0.8923 (p) REVERT: b 628 ASP cc_start: 0.8904 (t0) cc_final: 0.8238 (t70) REVERT: b 641 ASP cc_start: 0.8550 (t70) cc_final: 0.8023 (t0) REVERT: b 672 SER cc_start: 0.9407 (t) cc_final: 0.8968 (p) REVERT: b 680 THR cc_start: 0.9070 (m) cc_final: 0.8528 (p) REVERT: b 689 MET cc_start: 0.8232 (mmm) cc_final: 0.8023 (mmm) REVERT: b 726 VAL cc_start: 0.6836 (m) cc_final: 0.5241 (t) REVERT: b 737 GLU cc_start: 0.7022 (tp30) cc_final: 0.6580 (tp30) REVERT: b 804 LYS cc_start: 0.9457 (ttmm) cc_final: 0.9043 (ttmt) REVERT: b 890 LYS cc_start: 0.8801 (pttm) cc_final: 0.8337 (pttm) REVERT: b 905 ILE cc_start: 0.8269 (mm) cc_final: 0.8038 (mm) REVERT: b 1029 GLU cc_start: 0.8918 (tm-30) cc_final: 0.8428 (tm-30) REVERT: b 1051 GLN cc_start: 0.6822 (tt0) cc_final: 0.6345 (tm-30) REVERT: b 1127 ASP cc_start: 0.8774 (m-30) cc_final: 0.8437 (m-30) REVERT: b 1189 ASP cc_start: 0.8147 (p0) cc_final: 0.7082 (t70) REVERT: b 1263 GLU cc_start: 0.7140 (tm-30) cc_final: 0.6872 (tm-30) REVERT: c 251 ASP cc_start: 0.7797 (t0) cc_final: 0.6902 (t0) REVERT: c 361 MET cc_start: 0.9333 (tmm) cc_final: 0.9118 (tmm) REVERT: c 378 PHE cc_start: 0.8624 (m-80) cc_final: 0.8287 (m-80) REVERT: c 455 ASP cc_start: 0.7547 (t0) cc_final: 0.7146 (t0) REVERT: c 475 ASN cc_start: 0.7855 (p0) cc_final: 0.7621 (p0) REVERT: c 507 TYR cc_start: 0.8171 (m-10) cc_final: 0.7791 (m-80) REVERT: c 619 SER cc_start: 0.9118 (t) cc_final: 0.8662 (t) REVERT: c 707 GLU cc_start: 0.8991 (tp30) cc_final: 0.8676 (tp30) REVERT: c 740 LEU cc_start: 0.9467 (mt) cc_final: 0.9241 (mp) REVERT: c 818 GLU cc_start: 0.8157 (mt-10) cc_final: 0.7215 (mt-10) REVERT: c 929 GLN cc_start: 0.8849 (tp40) cc_final: 0.8640 (tp40) REVERT: c 1081 CYS cc_start: 0.8796 (p) cc_final: 0.8561 (p) REVERT: c 1097 GLU cc_start: 0.7205 (pm20) cc_final: 0.6706 (pm20) REVERT: c 1203 GLU cc_start: 0.8431 (pt0) cc_final: 0.7201 (tp30) REVERT: c 1233 ASN cc_start: 0.7892 (t0) cc_final: 0.7657 (t0) REVERT: c 1260 TYR cc_start: 0.8971 (m-80) cc_final: 0.8698 (m-10) REVERT: c 1262 TYR cc_start: 0.8714 (m-10) cc_final: 0.7042 (m-10) REVERT: d 195 ASP cc_start: 0.9022 (m-30) cc_final: 0.8705 (m-30) REVERT: d 222 GLU cc_start: 0.8414 (mt-10) cc_final: 0.8202 (mt-10) REVERT: d 251 ASP cc_start: 0.6966 (t0) cc_final: 0.6598 (t0) REVERT: d 292 ILE cc_start: 0.9234 (mt) cc_final: 0.8882 (mt) REVERT: d 337 GLN cc_start: 0.8380 (pp30) cc_final: 0.8170 (pp30) REVERT: d 364 GLU cc_start: 0.8984 (mm-30) cc_final: 0.8707 (mm-30) REVERT: d 368 ASP cc_start: 0.8329 (t70) cc_final: 0.7938 (t0) REVERT: d 438 GLN cc_start: 0.8465 (tp-100) cc_final: 0.7069 (mt0) REVERT: d 447 TRP cc_start: 0.9100 (p-90) cc_final: 0.8438 (p-90) REVERT: d 554 THR cc_start: 0.8721 (p) cc_final: 0.8148 (p) REVERT: d 558 ASN cc_start: 0.9092 (m-40) cc_final: 0.8810 (m-40) REVERT: d 622 SER cc_start: 0.8848 (t) cc_final: 0.8613 (p) REVERT: d 739 LEU cc_start: 0.8979 (pp) cc_final: 0.8591 (pp) REVERT: d 818 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8362 (mm-30) REVERT: d 985 GLU cc_start: 0.8634 (mm-30) cc_final: 0.7874 (mt-10) REVERT: d 1000 GLN cc_start: 0.8763 (pm20) cc_final: 0.8401 (pm20) REVERT: d 1015 MET cc_start: 0.8655 (tpt) cc_final: 0.7736 (mmm) REVERT: d 1040 ILE cc_start: 0.8394 (mm) cc_final: 0.8165 (mm) REVERT: d 1070 ASP cc_start: 0.8994 (m-30) cc_final: 0.8793 (m-30) REVERT: d 1203 GLU cc_start: 0.7576 (pp20) cc_final: 0.7316 (pp20) REVERT: d 1249 GLU cc_start: 0.8545 (pp20) cc_final: 0.8292 (pp20) REVERT: d 1255 ASN cc_start: 0.7199 (m110) cc_final: 0.6997 (m110) REVERT: d 1260 TYR cc_start: 0.8682 (m-10) cc_final: 0.8466 (m-10) REVERT: d 1262 TYR cc_start: 0.7693 (m-80) cc_final: 0.7252 (m-80) REVERT: e 257 THR cc_start: 0.7824 (p) cc_final: 0.7370 (p) REVERT: e 322 VAL cc_start: 0.8891 (t) cc_final: 0.8668 (t) REVERT: e 438 GLN cc_start: 0.8713 (tp40) cc_final: 0.8430 (tm-30) REVERT: e 446 GLU cc_start: 0.8261 (mp0) cc_final: 0.7964 (mp0) REVERT: e 480 GLU cc_start: 0.8048 (pp20) cc_final: 0.7354 (pp20) REVERT: e 513 GLU cc_start: 0.8273 (mp0) cc_final: 0.7990 (mp0) REVERT: e 625 ASN cc_start: 0.9062 (m110) cc_final: 0.8738 (m110) REVERT: e 641 ASP cc_start: 0.7264 (t0) cc_final: 0.6890 (t0) REVERT: e 765 ARG cc_start: 0.8554 (ttp-170) cc_final: 0.8118 (ttp-110) REVERT: e 773 LYS cc_start: 0.8639 (mtmt) cc_final: 0.8322 (ttmm) REVERT: e 780 ARG cc_start: 0.8760 (ptm160) cc_final: 0.8339 (ptm160) REVERT: e 799 LYS cc_start: 0.9082 (mttt) cc_final: 0.8606 (mtmm) REVERT: e 926 GLU cc_start: 0.8417 (mm-30) cc_final: 0.8157 (mm-30) REVERT: e 949 LEU cc_start: 0.7669 (pt) cc_final: 0.7462 (pp) REVERT: e 956 ARG cc_start: 0.8479 (mtm180) cc_final: 0.8136 (ptp-110) REVERT: e 1007 ARG cc_start: 0.8164 (mmm-85) cc_final: 0.7907 (mmm-85) REVERT: e 1015 MET cc_start: 0.9132 (tpp) cc_final: 0.8910 (tpp) REVERT: e 1087 MET cc_start: 0.9218 (mmm) cc_final: 0.8940 (mmm) REVERT: e 1105 GLU cc_start: 0.5748 (pp20) cc_final: 0.5372 (pp20) REVERT: e 1135 LEU cc_start: 0.9445 (tp) cc_final: 0.8804 (tp) REVERT: e 1168 GLU cc_start: 0.7922 (tp30) cc_final: 0.7413 (tp30) REVERT: e 1255 ASN cc_start: 0.8647 (m110) cc_final: 0.8422 (m110) REVERT: e 1263 GLU cc_start: 0.7062 (pm20) cc_final: 0.6656 (pm20) outliers start: 49 outliers final: 7 residues processed: 6445 average time/residue: 1.2970 time to fit residues: 14570.8534 Evaluate side-chains 3665 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 3649 time to evaluate : 12.014 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 5 residue 6 ARG Chi-restraints excluded: chain 5 residue 11 LYS Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain B residue 967 GLU Chi-restraints excluded: chain D residue 416 VAL Chi-restraints excluded: chain E residue 761 LEU Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain I residue 222 VAL Chi-restraints excluded: chain I residue 552 TYR Chi-restraints excluded: chain J residue 577 ASP Chi-restraints excluded: chain J residue 578 VAL Chi-restraints excluded: chain K residue 222 VAL Chi-restraints excluded: chain L residue 222 VAL Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 843 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1556 optimal weight: 5.9990 chunk 1396 optimal weight: 1.9990 chunk 775 optimal weight: 20.0000 chunk 477 optimal weight: 8.9990 chunk 942 optimal weight: 30.0000 chunk 746 optimal weight: 9.9990 chunk 1444 optimal weight: 1.9990 chunk 559 optimal weight: 7.9990 chunk 878 optimal weight: 0.1980 chunk 1075 optimal weight: 3.9990 chunk 1673 optimal weight: 0.8980 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 119 GLN 1 128 ASN 2 95 HIS ** 2 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 131 ASN ** 2 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 119 GLN 4 76 ASN 4 86 ASN ** 4 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 138 ASN ** 4 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 76 ASN 5 119 GLN 5 146 ASN A 219 HIS A 228 GLN A 278 GLN ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 357 ASN ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 382 HIS A 421 ASN A 527 ASN A 569 GLN A 731 ASN A 929 GLN A1116 GLN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 331 ASN B 340 ASN ** B 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 373 ASN B 380 GLN ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 527 ASN B 528 ASN B 533 GLN B 544 GLN ** B 704 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 970 ASN B1000 GLN ** B1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1116 GLN ** B1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1197 GLN B1233 ASN C 182 GLN C 217 GLN C 228 GLN C 278 GLN C 340 ASN C 382 HIS ** C 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 625 ASN C 749 ASN ** C 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 937 GLN C 996 GLN C1036 ASN C1116 GLN ** C1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1246 GLN D 278 GLN ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 375 HIS D 710 HIS D 763 ASN D 779 GLN D 929 GLN D1002 GLN D1033 HIS D1036 ASN D1107 ASN D1116 GLN ** D1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1197 GLN E 228 GLN E 307 HIS E 375 HIS E 380 GLN E 475 ASN E 654 ASN E 704 GLN E 774 ASN E 779 GLN ** E 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1002 GLN E1116 GLN E1124 GLN E1149 HIS ** H 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 160 HIS H 174 GLN H 180 ASN ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 281 GLN ** H 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 374 GLN H 510 GLN H 617 ASN H 856 GLN H 908 GLN H 925 GLN ** I 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 281 GLN ** I 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 333 GLN ** I 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 492 HIS I 549 GLN I 585 HIS I 617 ASN I 690 GLN ** I 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 856 GLN I 925 GLN I 944 GLN J 49 GLN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 340 ASN ** J 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 455 GLN J 510 GLN J 585 HIS ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 812 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 925 GLN J 944 GLN K 24 HIS K 108 HIS K 127 GLN ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 455 GLN ** K 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 925 GLN K 944 GLN L 24 HIS L 274 GLN ** L 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 510 GLN L 549 GLN L 617 ASN L 925 GLN L 944 GLN ** R 22 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 535 GLN R 550 ASN ** R 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 675 HIS R 836 GLN R 969 GLN R1018 GLN R1144 GLN ** R1208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 48 GLN U 120 GLN U 150 GLN ** U 482 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 664 HIS ** a 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 390 ASN a 518 GLN a 527 ASN a 544 GLN ** a 558 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 718 GLN a 917 ASN ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1025 GLN a1036 ASN a1205 ASN a1213 ASN a1244 GLN b 182 GLN b 219 HIS b 246 GLN b 249 HIS ** b 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 415 ASN b 511 ASN ** b 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 667 GLN ** b1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1123 ASN b1205 ASN ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 375 HIS c 518 GLN c 524 ASN c 537 GLN c 917 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1125 GLN c1233 ASN c1244 GLN d 184 HIS d 234 GLN ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 421 ASN ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 704 GLN ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1255 ASN e 184 HIS ** e 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 HIS ** e 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 369 ASN e 415 ASN e 558 ASN e 585 ASN e 682 HIS e1036 ASN e1123 ASN e1125 GLN e1213 ASN e1226 HIS ** e1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 169 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7924 moved from start: 0.3178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 149806 Z= 0.219 Angle : 0.700 16.714 204646 Z= 0.354 Chirality : 0.046 0.270 23179 Planarity : 0.006 0.072 26460 Dihedral : 6.303 64.149 20465 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 13.49 Ramachandran Plot: Outliers : 0.06 % Allowed : 6.66 % Favored : 93.28 % Rotamer: Outliers : 3.39 % Allowed : 14.25 % Favored : 82.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.08 % Twisted General : 0.02 % 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: -2.49 (0.06), residues: 18445 helix: -0.39 (0.06), residues: 6541 sheet: -1.93 (0.11), residues: 1933 loop : -2.57 (0.06), residues: 9971 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP a 951 HIS 0.011 0.001 HIS J 223 PHE 0.026 0.002 PHE H 903 TYR 0.038 0.002 TYR L 552 ARG 0.012 0.001 ARG D 767 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4431 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 549 poor density : 3882 time to evaluate : 12.314 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 97 GLU cc_start: 0.7113 (tm-30) cc_final: 0.6899 (tm-30) REVERT: 1 114 GLU cc_start: 0.8772 (pm20) cc_final: 0.8478 (pm20) REVERT: 1 133 LEU cc_start: 0.8348 (mt) cc_final: 0.7770 (mp) REVERT: 1 138 ASN cc_start: 0.8399 (t0) cc_final: 0.8142 (t0) REVERT: 2 77 ASP cc_start: 0.9134 (p0) cc_final: 0.8781 (p0) REVERT: 2 97 GLU cc_start: 0.7352 (tm-30) cc_final: 0.7110 (tm-30) REVERT: 2 131 ASN cc_start: 0.8919 (m-40) cc_final: 0.8642 (m-40) REVERT: 2 159 SER cc_start: 0.9200 (t) cc_final: 0.8798 (p) REVERT: 2 163 SER cc_start: 0.9473 (m) cc_final: 0.8981 (p) REVERT: 3 64 LYS cc_start: 0.7776 (ptpp) cc_final: 0.7526 (ptpp) REVERT: 3 78 GLU cc_start: 0.8044 (mp0) cc_final: 0.7740 (mp0) REVERT: 3 94 GLU cc_start: 0.5861 (mm-30) cc_final: 0.5524 (mm-30) REVERT: 3 97 GLU cc_start: 0.8247 (tt0) cc_final: 0.7827 (tt0) REVERT: 3 99 ARG cc_start: 0.8795 (mtp85) cc_final: 0.8352 (mtp85) REVERT: 3 103 ASP cc_start: 0.9086 (m-30) cc_final: 0.8735 (m-30) REVERT: 3 128 ASN cc_start: 0.8778 (t0) cc_final: 0.8465 (t0) REVERT: 3 132 GLU cc_start: 0.8284 (tt0) cc_final: 0.7888 (tt0) REVERT: 3 134 SER cc_start: 0.8867 (t) cc_final: 0.8419 (t) REVERT: 3 162 VAL cc_start: 0.8405 (t) cc_final: 0.8108 (m) REVERT: 4 53 TYR cc_start: 0.8702 (t80) cc_final: 0.8071 (t80) REVERT: 4 80 THR cc_start: 0.8696 (m) cc_final: 0.8301 (p) REVERT: 4 117 LYS cc_start: 0.8525 (ptpp) cc_final: 0.7883 (mptt) REVERT: 4 150 MET cc_start: 0.8364 (tpp) cc_final: 0.8069 (tpp) REVERT: 4 154 ILE cc_start: 0.8952 (mt) cc_final: 0.8640 (mt) REVERT: 4 164 LYS cc_start: 0.8742 (mtmt) cc_final: 0.8457 (mtpp) REVERT: 5 70 GLU cc_start: 0.3471 (tt0) cc_final: 0.1884 (tt0) REVERT: 5 131 ASN cc_start: 0.9399 (m-40) cc_final: 0.8898 (m110) REVERT: 5 159 SER cc_start: 0.9052 (t) cc_final: 0.8586 (p) REVERT: A 216 ILE cc_start: 0.9133 (mm) cc_final: 0.8924 (mm) REVERT: A 228 GLN cc_start: 0.8779 (mm-40) cc_final: 0.8499 (mt0) REVERT: A 315 ASP cc_start: 0.9058 (t70) cc_final: 0.8782 (t0) REVERT: A 329 GLU cc_start: 0.8737 (mt-10) cc_final: 0.8472 (mp0) REVERT: A 413 THR cc_start: 0.7138 (OUTLIER) cc_final: 0.6847 (t) REVERT: A 439 MET cc_start: 0.3689 (tpt) cc_final: 0.3476 (mmp) REVERT: A 446 GLU cc_start: 0.8826 (mp0) cc_final: 0.8269 (mp0) REVERT: A 502 ASN cc_start: 0.8161 (t0) cc_final: 0.7655 (t0) REVERT: A 605 THR cc_start: 0.8922 (m) cc_final: 0.8323 (p) REVERT: A 610 ASP cc_start: 0.7375 (t0) cc_final: 0.7149 (t0) REVERT: A 611 SER cc_start: 0.8935 (m) cc_final: 0.8627 (p) REVERT: A 655 MET cc_start: 0.8314 (tpp) cc_final: 0.8086 (tpp) REVERT: A 689 MET cc_start: 0.8509 (ttm) cc_final: 0.8083 (ttm) REVERT: A 707 GLU cc_start: 0.8998 (tp30) cc_final: 0.8706 (tp30) REVERT: A 709 ILE cc_start: 0.9342 (mm) cc_final: 0.9029 (mp) REVERT: A 1022 ASP cc_start: 0.9127 (t0) cc_final: 0.8908 (t0) REVERT: A 1029 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8632 (tm-30) REVERT: A 1033 HIS cc_start: 0.8905 (OUTLIER) cc_final: 0.8388 (t-90) REVERT: A 1082 ARG cc_start: 0.8661 (mtt90) cc_final: 0.7186 (ptt180) REVERT: A 1093 MET cc_start: 0.3387 (tpt) cc_final: 0.2944 (tpt) REVERT: A 1233 ASN cc_start: 0.8572 (t0) cc_final: 0.8168 (t0) REVERT: B 243 LYS cc_start: 0.8091 (ptpp) cc_final: 0.7679 (ptpp) REVERT: B 246 GLN cc_start: 0.9240 (tm-30) cc_final: 0.8693 (tt0) REVERT: B 249 HIS cc_start: 0.8365 (m-70) cc_final: 0.8113 (m90) REVERT: B 342 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7943 (mp0) REVERT: B 387 GLU cc_start: 0.7196 (tm-30) cc_final: 0.6429 (tm-30) REVERT: B 406 MET cc_start: 0.9275 (mtm) cc_final: 0.9064 (mtm) REVERT: B 410 ARG cc_start: 0.8046 (OUTLIER) cc_final: 0.7804 (ttt180) REVERT: B 464 ARG cc_start: 0.4660 (tpt170) cc_final: 0.4113 (mmt180) REVERT: B 537 GLN cc_start: 0.8949 (mm-40) cc_final: 0.8714 (mp10) REVERT: B 550 GLN cc_start: 0.8117 (pt0) cc_final: 0.7784 (pm20) REVERT: B 582 ARG cc_start: 0.8239 (ttp80) cc_final: 0.7890 (ptm-80) REVERT: B 625 ASN cc_start: 0.8528 (m110) cc_final: 0.8053 (m110) REVERT: B 650 MET cc_start: 0.8633 (mmt) cc_final: 0.8167 (mmt) REVERT: B 676 SER cc_start: 0.8683 (t) cc_final: 0.8326 (t) REVERT: B 720 ARG cc_start: 0.7448 (mtp85) cc_final: 0.7079 (ttm-80) REVERT: B 751 THR cc_start: 0.9099 (p) cc_final: 0.8427 (t) REVERT: B 846 MET cc_start: 0.8864 (ppp) cc_final: 0.8361 (ppp) REVERT: B 855 ASP cc_start: 0.7468 (t0) cc_final: 0.7228 (t70) REVERT: B 906 TYR cc_start: 0.9296 (t80) cc_final: 0.8880 (t80) REVERT: B 988 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8901 (mm) REVERT: B 1025 GLN cc_start: 0.8811 (mm110) cc_final: 0.6887 (tt0) REVERT: B 1080 ASP cc_start: 0.8194 (p0) cc_final: 0.7759 (p0) REVERT: B 1140 GLU cc_start: 0.7211 (tp30) cc_final: 0.6840 (tp30) REVERT: B 1230 GLU cc_start: 0.7997 (mp0) cc_final: 0.7639 (mp0) REVERT: C 323 ILE cc_start: 0.8722 (pt) cc_final: 0.8475 (mt) REVERT: C 398 ASP cc_start: 0.7999 (t0) cc_final: 0.7368 (t0) REVERT: C 425 SER cc_start: 0.9283 (t) cc_final: 0.9070 (p) REVERT: C 439 MET cc_start: 0.1865 (ttt) cc_final: 0.1545 (tpt) REVERT: C 550 GLN cc_start: 0.8840 (pm20) cc_final: 0.8450 (pm20) REVERT: C 551 ILE cc_start: 0.8608 (mm) cc_final: 0.8052 (mm) REVERT: C 641 ASP cc_start: 0.9160 (t0) cc_final: 0.8543 (t0) REVERT: C 676 SER cc_start: 0.9107 (t) cc_final: 0.8859 (p) REVERT: C 806 MET cc_start: 0.8595 (mmp) cc_final: 0.8244 (mmp) REVERT: C 807 THR cc_start: 0.9310 (m) cc_final: 0.8960 (p) REVERT: C 896 VAL cc_start: 0.8882 (t) cc_final: 0.8681 (t) REVERT: C 978 ASP cc_start: 0.8769 (t70) cc_final: 0.8318 (t0) REVERT: C 994 MET cc_start: 0.7756 (mtp) cc_final: 0.7410 (ttm) REVERT: C 1014 GLU cc_start: 0.4801 (mm-30) cc_final: 0.3862 (mm-30) REVERT: C 1022 ASP cc_start: 0.9158 (t70) cc_final: 0.8867 (t0) REVERT: C 1029 GLU cc_start: 0.8818 (tm-30) cc_final: 0.8398 (tm-30) REVERT: C 1239 ASP cc_start: 0.8701 (m-30) cc_final: 0.8340 (p0) REVERT: C 1248 PRO cc_start: 0.9145 (Cg_exo) cc_final: 0.8228 (Cg_endo) REVERT: D 267 LYS cc_start: 0.8765 (ptmt) cc_final: 0.8257 (pttm) REVERT: D 319 ASP cc_start: 0.7963 (t0) cc_final: 0.7613 (t0) REVERT: D 439 MET cc_start: 0.8773 (mmm) cc_final: 0.7886 (mmm) REVERT: D 446 GLU cc_start: 0.7781 (mp0) cc_final: 0.7128 (mp0) REVERT: D 449 ASP cc_start: 0.8245 (m-30) cc_final: 0.7852 (m-30) REVERT: D 538 ASP cc_start: 0.8777 (m-30) cc_final: 0.8409 (m-30) REVERT: D 650 MET cc_start: 0.9353 (mmm) cc_final: 0.8984 (mmm) REVERT: D 693 LEU cc_start: 0.8677 (mt) cc_final: 0.8408 (mt) REVERT: D 765 ARG cc_start: 0.8252 (ttp-110) cc_final: 0.7975 (ttp80) REVERT: D 846 MET cc_start: 0.8951 (ppp) cc_final: 0.8713 (ppp) REVERT: D 967 GLU cc_start: 0.8449 (tp30) cc_final: 0.7892 (tp30) REVERT: D 1022 ASP cc_start: 0.8799 (t0) cc_final: 0.8393 (t0) REVERT: D 1029 GLU cc_start: 0.8901 (tp30) cc_final: 0.8685 (tm-30) REVERT: D 1080 ASP cc_start: 0.7995 (t0) cc_final: 0.7300 (p0) REVERT: D 1152 ASP cc_start: 0.8949 (t0) cc_final: 0.8702 (t70) REVERT: D 1246 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7816 (mp10) REVERT: D 1249 GLU cc_start: 0.7832 (mp0) cc_final: 0.7624 (pm20) REVERT: E 302 SER cc_start: 0.9342 (m) cc_final: 0.8866 (p) REVERT: E 319 ASP cc_start: 0.8706 (t0) cc_final: 0.7987 (t70) REVERT: E 344 LEU cc_start: 0.8937 (tp) cc_final: 0.8728 (tp) REVERT: E 364 GLU cc_start: 0.9017 (tp30) cc_final: 0.8771 (tp30) REVERT: E 435 ASP cc_start: 0.8049 (t0) cc_final: 0.7642 (t0) REVERT: E 444 MET cc_start: 0.8319 (mmt) cc_final: 0.8034 (mmm) REVERT: E 464 ARG cc_start: 0.8079 (mmt90) cc_final: 0.6508 (mmt180) REVERT: E 491 VAL cc_start: 0.9187 (OUTLIER) cc_final: 0.8985 (p) REVERT: E 507 TYR cc_start: 0.8384 (m-10) cc_final: 0.8080 (m-10) REVERT: E 533 GLN cc_start: 0.8854 (tp40) cc_final: 0.8089 (tp-100) REVERT: E 538 ASP cc_start: 0.9538 (t0) cc_final: 0.9302 (t0) REVERT: E 565 GLU cc_start: 0.8091 (pt0) cc_final: 0.7800 (pm20) REVERT: E 650 MET cc_start: 0.9059 (mpp) cc_final: 0.8700 (mmt) REVERT: E 676 SER cc_start: 0.9204 (p) cc_final: 0.8891 (p) REVERT: E 793 MET cc_start: 0.9089 (tpp) cc_final: 0.8596 (tpp) REVERT: E 894 ASP cc_start: 0.7772 (t0) cc_final: 0.7180 (p0) REVERT: E 903 ASP cc_start: 0.8913 (t0) cc_final: 0.8665 (t0) REVERT: E 906 TYR cc_start: 0.8400 (t80) cc_final: 0.7524 (t80) REVERT: E 921 ASP cc_start: 0.8713 (m-30) cc_final: 0.8489 (m-30) REVERT: E 925 CYS cc_start: 0.8502 (m) cc_final: 0.8274 (m) REVERT: E 970 ASN cc_start: 0.8678 (t0) cc_final: 0.8446 (t0) REVERT: E 983 LEU cc_start: 0.8148 (OUTLIER) cc_final: 0.7761 (tt) REVERT: E 984 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8924 (pt) REVERT: E 985 GLU cc_start: 0.8526 (mm-30) cc_final: 0.8198 (mm-30) REVERT: E 1018 SER cc_start: 0.8790 (t) cc_final: 0.8235 (t) REVERT: E 1019 VAL cc_start: 0.9030 (t) cc_final: 0.8536 (p) REVERT: E 1023 CYS cc_start: 0.9388 (m) cc_final: 0.8958 (m) REVERT: E 1100 MET cc_start: 0.8691 (tpp) cc_final: 0.8132 (mmm) REVERT: E 1126 PHE cc_start: 0.8757 (m-80) cc_final: 0.8506 (m-80) REVERT: E 1181 MET cc_start: 0.9019 (ttp) cc_final: 0.8585 (ttm) REVERT: E 1225 LYS cc_start: 0.9087 (tttt) cc_final: 0.8794 (ttmt) REVERT: E 1248 PRO cc_start: 0.8396 (Cg_exo) cc_final: 0.8108 (Cg_endo) REVERT: H 55 VAL cc_start: 0.7487 (m) cc_final: 0.7159 (p) REVERT: H 69 ASP cc_start: 0.6637 (t0) cc_final: 0.6105 (t70) REVERT: H 175 MET cc_start: 0.4144 (mmm) cc_final: 0.3606 (mmm) REVERT: H 183 ASP cc_start: 0.7551 (t70) cc_final: 0.7135 (t0) REVERT: H 258 GLU cc_start: 0.7893 (tp30) cc_final: 0.7292 (tt0) REVERT: H 271 ARG cc_start: 0.8395 (mmm-85) cc_final: 0.7490 (mmp80) REVERT: H 274 GLN cc_start: 0.8812 (mt0) cc_final: 0.8488 (mp10) REVERT: H 286 ARG cc_start: 0.6527 (tpt90) cc_final: 0.6200 (mmm160) REVERT: H 366 GLN cc_start: 0.8012 (mm-40) cc_final: 0.7641 (mm-40) REVERT: H 379 MET cc_start: 0.8199 (mpp) cc_final: 0.6906 (mtp) REVERT: H 409 GLU cc_start: 0.7314 (mm-30) cc_final: 0.6746 (mt-10) REVERT: H 416 GLN cc_start: 0.8581 (OUTLIER) cc_final: 0.8210 (mp10) REVERT: H 419 GLN cc_start: 0.8227 (tt0) cc_final: 0.7642 (tm-30) REVERT: H 422 LEU cc_start: 0.7909 (pt) cc_final: 0.6895 (pt) REVERT: H 464 ASP cc_start: 0.8908 (OUTLIER) cc_final: 0.8674 (p0) REVERT: H 495 GLN cc_start: 0.8000 (mm-40) cc_final: 0.7109 (tm-30) REVERT: H 566 PHE cc_start: 0.6451 (t80) cc_final: 0.6137 (t80) REVERT: H 614 MET cc_start: 0.7718 (mmm) cc_final: 0.7009 (mmt) REVERT: H 656 PHE cc_start: 0.7052 (m-80) cc_final: 0.6821 (t80) REVERT: H 679 TYR cc_start: 0.7486 (t80) cc_final: 0.7273 (t80) REVERT: H 708 ILE cc_start: 0.7270 (pt) cc_final: 0.6523 (pt) REVERT: H 719 MET cc_start: 0.5861 (pp-130) cc_final: 0.5096 (ppp) REVERT: H 731 CYS cc_start: 0.8541 (m) cc_final: 0.7988 (m) REVERT: H 788 LEU cc_start: 0.8554 (mt) cc_final: 0.8322 (mt) REVERT: H 799 ASN cc_start: 0.8381 (m-40) cc_final: 0.7976 (p0) REVERT: H 833 GLU cc_start: 0.9009 (pm20) cc_final: 0.8194 (tm-30) REVERT: H 899 LYS cc_start: 0.7728 (mttt) cc_final: 0.7053 (tptt) REVERT: H 901 MET cc_start: 0.8155 (ptm) cc_final: 0.7515 (tmm) REVERT: H 993 LEU cc_start: 0.7852 (mt) cc_final: 0.7492 (tp) REVERT: H 997 GLU cc_start: 0.9125 (mt-10) cc_final: 0.8339 (mp0) REVERT: H 1016 MET cc_start: 0.8103 (OUTLIER) cc_final: 0.7498 (pmm) REVERT: I 43 TRP cc_start: 0.7091 (p-90) cc_final: 0.6337 (p90) REVERT: I 48 ASN cc_start: 0.7653 (t0) cc_final: 0.7130 (t0) REVERT: I 173 LEU cc_start: 0.8079 (tt) cc_final: 0.7847 (tt) REVERT: I 237 THR cc_start: 0.7535 (t) cc_final: 0.7208 (p) REVERT: I 247 HIS cc_start: 0.8359 (m90) cc_final: 0.8039 (m90) REVERT: I 258 GLU cc_start: 0.6862 (tp30) cc_final: 0.6446 (tt0) REVERT: I 409 GLU cc_start: 0.8474 (mm-30) cc_final: 0.7943 (mp0) REVERT: I 425 ASP cc_start: 0.7190 (t0) cc_final: 0.6685 (m-30) REVERT: I 507 ARG cc_start: 0.7180 (mpp-170) cc_final: 0.6927 (mpp80) REVERT: I 525 ASP cc_start: 0.8037 (p0) cc_final: 0.7399 (p0) REVERT: I 534 MET cc_start: 0.8543 (mmm) cc_final: 0.8300 (mmm) REVERT: I 571 TYR cc_start: 0.8578 (m-80) cc_final: 0.8323 (m-10) REVERT: I 632 LEU cc_start: 0.9069 (mp) cc_final: 0.8651 (mp) REVERT: I 656 PHE cc_start: 0.7716 (m-80) cc_final: 0.7294 (m-80) REVERT: I 719 MET cc_start: 0.7180 (ppp) cc_final: 0.6370 (ppp) REVERT: I 776 ASP cc_start: 0.8439 (t0) cc_final: 0.8239 (t70) REVERT: I 812 ASN cc_start: 0.8515 (m-40) cc_final: 0.8246 (m-40) REVERT: I 828 LEU cc_start: 0.7470 (mm) cc_final: 0.6543 (tp) REVERT: I 838 GLU cc_start: 0.8652 (pt0) cc_final: 0.8293 (pm20) REVERT: I 882 ARG cc_start: 0.8248 (pmt-80) cc_final: 0.7898 (mmt90) REVERT: I 924 ILE cc_start: 0.7163 (pt) cc_final: 0.6762 (pt) REVERT: I 931 ASP cc_start: 0.7118 (t0) cc_final: 0.5964 (p0) REVERT: I 946 ASN cc_start: 0.8437 (m-40) cc_final: 0.7603 (t0) REVERT: J 8 ARG cc_start: 0.8390 (ptm-80) cc_final: 0.7862 (ptt90) REVERT: J 21 ARG cc_start: 0.7986 (ptp-170) cc_final: 0.7284 (pmt170) REVERT: J 23 ARG cc_start: 0.8044 (ptt-90) cc_final: 0.6687 (ttp-170) REVERT: J 31 TYR cc_start: 0.8998 (t80) cc_final: 0.8544 (t80) REVERT: J 90 LEU cc_start: 0.7342 (pp) cc_final: 0.6808 (mt) REVERT: J 142 MET cc_start: 0.4642 (tmm) cc_final: 0.4438 (tpp) REVERT: J 173 LEU cc_start: 0.8403 (tt) cc_final: 0.8136 (tt) REVERT: J 247 HIS cc_start: 0.8800 (m90) cc_final: 0.8094 (m90) REVERT: J 250 ASN cc_start: 0.5030 (OUTLIER) cc_final: 0.4449 (p0) REVERT: J 278 ARG cc_start: 0.6607 (ttt180) cc_final: 0.5991 (ttm-80) REVERT: J 283 TYR cc_start: 0.6271 (m-10) cc_final: 0.6052 (m-80) REVERT: J 291 TYR cc_start: 0.7515 (t80) cc_final: 0.7257 (t80) REVERT: J 325 ARG cc_start: 0.8831 (ttt-90) cc_final: 0.8127 (mmm160) REVERT: J 366 GLN cc_start: 0.7703 (mm-40) cc_final: 0.7451 (mp10) REVERT: J 409 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8284 (tp30) REVERT: J 413 MET cc_start: 0.7563 (tpt) cc_final: 0.7159 (tpt) REVERT: J 417 LEU cc_start: 0.8645 (mt) cc_final: 0.8397 (mt) REVERT: J 433 GLU cc_start: 0.7404 (tp30) cc_final: 0.7130 (tp30) REVERT: J 591 SER cc_start: 0.8972 (m) cc_final: 0.8733 (p) REVERT: J 614 MET cc_start: 0.7285 (mmm) cc_final: 0.6894 (mmm) REVERT: J 644 PHE cc_start: 0.7766 (t80) cc_final: 0.7512 (t80) REVERT: J 665 THR cc_start: 0.7749 (p) cc_final: 0.7473 (p) REVERT: J 684 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8592 (tt) REVERT: J 719 MET cc_start: 0.7652 (pp-130) cc_final: 0.7291 (ppp) REVERT: J 781 GLU cc_start: 0.8364 (tp30) cc_final: 0.7929 (tp30) REVERT: J 889 MET cc_start: 0.6595 (mmm) cc_final: 0.6202 (mmm) REVERT: J 931 ASP cc_start: 0.6884 (t0) cc_final: 0.5646 (p0) REVERT: J 970 CYS cc_start: 0.8905 (t) cc_final: 0.7960 (p) REVERT: J 997 GLU cc_start: 0.9304 (mt-10) cc_final: 0.8948 (mp0) REVERT: J 1014 LYS cc_start: 0.8717 (tttm) cc_final: 0.8028 (tttm) REVERT: K 21 ARG cc_start: 0.8415 (ptp90) cc_final: 0.7815 (ptt-90) REVERT: K 23 ARG cc_start: 0.7390 (ptt-90) cc_final: 0.6545 (ttp-170) REVERT: K 68 PHE cc_start: 0.8367 (m-10) cc_final: 0.8115 (m-80) REVERT: K 142 MET cc_start: 0.6454 (tpt) cc_final: 0.6021 (tmm) REVERT: K 156 PHE cc_start: 0.5284 (m-10) cc_final: 0.4711 (m-10) REVERT: K 173 LEU cc_start: 0.8310 (tt) cc_final: 0.8032 (tt) REVERT: K 202 ASP cc_start: 0.8247 (t0) cc_final: 0.8018 (t0) REVERT: K 217 SER cc_start: 0.8035 (p) cc_final: 0.7386 (m) REVERT: K 223 HIS cc_start: 0.7461 (OUTLIER) cc_final: 0.7105 (t-90) REVERT: K 247 HIS cc_start: 0.7699 (m90) cc_final: 0.7137 (m90) REVERT: K 325 ARG cc_start: 0.8570 (ttt-90) cc_final: 0.8107 (ttm-80) REVERT: K 349 ARG cc_start: 0.0172 (mtt180) cc_final: -0.1693 (ttm110) REVERT: K 411 ASP cc_start: 0.8997 (t0) cc_final: 0.8545 (m-30) REVERT: K 413 MET cc_start: 0.8346 (mmm) cc_final: 0.8053 (tpp) REVERT: K 417 LEU cc_start: 0.8874 (mm) cc_final: 0.8443 (tp) REVERT: K 419 GLN cc_start: 0.7597 (tp-100) cc_final: 0.7239 (tp-100) REVERT: K 425 ASP cc_start: 0.8099 (t0) cc_final: 0.7840 (m-30) REVERT: K 433 GLU cc_start: 0.7592 (mm-30) cc_final: 0.6142 (pm20) REVERT: K 464 ASP cc_start: 0.8490 (p0) cc_final: 0.8223 (p0) REVERT: K 486 ASP cc_start: 0.9208 (m-30) cc_final: 0.8835 (m-30) REVERT: K 631 ILE cc_start: 0.8532 (mm) cc_final: 0.8173 (pt) REVERT: K 676 ASP cc_start: 0.8319 (t0) cc_final: 0.8011 (t0) REVERT: K 719 MET cc_start: 0.6640 (pp-130) cc_final: 0.6051 (ppp) REVERT: K 808 THR cc_start: 0.8370 (m) cc_final: 0.8102 (p) REVERT: K 810 MET cc_start: 0.8601 (mmm) cc_final: 0.8325 (mmt) REVERT: K 956 ARG cc_start: 0.8414 (mtp180) cc_final: 0.8144 (ttt180) REVERT: K 989 ARG cc_start: 0.8444 (mtt180) cc_final: 0.8225 (mtm-85) REVERT: K 1010 GLU cc_start: 0.9063 (mt-10) cc_final: 0.8776 (pt0) REVERT: K 1016 MET cc_start: 0.8191 (ptp) cc_final: 0.7829 (ttm) REVERT: K 1019 MET cc_start: 0.6819 (pmm) cc_final: 0.6593 (pmm) REVERT: L 8 ARG cc_start: 0.7912 (ppt90) cc_final: 0.7477 (ptm-80) REVERT: L 11 ASP cc_start: 0.5435 (m-30) cc_final: 0.5095 (m-30) REVERT: L 18 ILE cc_start: 0.8738 (tp) cc_final: 0.8467 (pt) REVERT: L 21 ARG cc_start: 0.8156 (ptp-170) cc_final: 0.7880 (ptt-90) REVERT: L 23 ARG cc_start: 0.8324 (ptt-90) cc_final: 0.7434 (ptm160) REVERT: L 31 TYR cc_start: 0.7954 (t80) cc_final: 0.7381 (t80) REVERT: L 48 ASN cc_start: 0.7046 (t0) cc_final: 0.6800 (t0) REVERT: L 84 GLN cc_start: 0.7834 (mt0) cc_final: 0.7422 (mt0) REVERT: L 88 GLU cc_start: 0.6671 (pp20) cc_final: 0.6340 (pp20) REVERT: L 173 LEU cc_start: 0.7540 (tt) cc_final: 0.7203 (tt) REVERT: L 247 HIS cc_start: 0.8199 (m90) cc_final: 0.7880 (m90) REVERT: L 274 GLN cc_start: 0.8800 (mt0) cc_final: 0.8302 (pm20) REVERT: L 318 ILE cc_start: 0.9188 (pt) cc_final: 0.8866 (mt) REVERT: L 337 ASP cc_start: 0.6471 (t0) cc_final: 0.6260 (t0) REVERT: L 347 GLN cc_start: 0.7510 (mm-40) cc_final: 0.6820 (mp10) REVERT: L 349 ARG cc_start: 0.0361 (mtt180) cc_final: -0.0282 (mtt180) REVERT: L 417 LEU cc_start: 0.8750 (mt) cc_final: 0.8483 (mt) REVERT: L 419 GLN cc_start: 0.7843 (tm-30) cc_final: 0.7096 (tm-30) REVERT: L 420 LEU cc_start: 0.8009 (mt) cc_final: 0.7801 (mt) REVERT: L 461 PHE cc_start: 0.7172 (m-10) cc_final: 0.6952 (m-10) REVERT: L 484 VAL cc_start: 0.8992 (t) cc_final: 0.8723 (m) REVERT: L 495 GLN cc_start: 0.8049 (mm-40) cc_final: 0.7737 (tt0) REVERT: L 497 ILE cc_start: 0.7272 (pt) cc_final: 0.6894 (mp) REVERT: L 525 ASP cc_start: 0.8508 (p0) cc_final: 0.8253 (p0) REVERT: L 650 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7569 (tt0) REVERT: L 745 GLU cc_start: 0.8463 (OUTLIER) cc_final: 0.8044 (tm-30) REVERT: L 746 SER cc_start: 0.8111 (t) cc_final: 0.7647 (p) REVERT: L 812 ASN cc_start: 0.8489 (m-40) cc_final: 0.8251 (m-40) REVERT: L 823 ASP cc_start: 0.6830 (t0) cc_final: 0.6571 (m-30) REVERT: L 860 CYS cc_start: 0.7632 (p) cc_final: 0.7413 (p) REVERT: L 901 MET cc_start: 0.7302 (ptm) cc_final: 0.6979 (ptm) REVERT: L 956 ARG cc_start: 0.8349 (mtp180) cc_final: 0.7799 (mtt-85) REVERT: L 989 ARG cc_start: 0.8271 (mtp-110) cc_final: 0.7963 (mmt-90) REVERT: L 997 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8289 (mm-30) REVERT: R 20 THR cc_start: 0.9443 (t) cc_final: 0.9194 (p) REVERT: R 25 ASP cc_start: 0.8727 (m-30) cc_final: 0.8144 (t0) REVERT: R 37 PHE cc_start: 0.8831 (OUTLIER) cc_final: 0.7900 (m-80) REVERT: R 56 MET cc_start: 0.7494 (mtm) cc_final: 0.6450 (mmp) REVERT: R 101 GLU cc_start: 0.8744 (mp0) cc_final: 0.8483 (mp0) REVERT: R 218 MET cc_start: 0.8496 (mpp) cc_final: 0.8246 (mpp) REVERT: R 252 LEU cc_start: 0.9016 (mp) cc_final: 0.8767 (mt) REVERT: R 255 GLN cc_start: 0.8485 (mt0) cc_final: 0.7824 (mp10) REVERT: R 272 LYS cc_start: 0.9256 (mmmt) cc_final: 0.8965 (mmmm) REVERT: R 330 LYS cc_start: 0.8639 (ptmm) cc_final: 0.8278 (tptt) REVERT: R 447 PHE cc_start: 0.8692 (t80) cc_final: 0.8055 (t80) REVERT: R 451 MET cc_start: 0.9088 (mmm) cc_final: 0.8870 (mmp) REVERT: R 556 SER cc_start: 0.7811 (m) cc_final: 0.7560 (t) REVERT: R 679 THR cc_start: 0.9069 (p) cc_final: 0.8673 (t) REVERT: R 704 THR cc_start: 0.8331 (m) cc_final: 0.8019 (m) REVERT: R 713 ASP cc_start: 0.8463 (t70) cc_final: 0.8133 (t70) REVERT: R 715 ASP cc_start: 0.9089 (m-30) cc_final: 0.8782 (m-30) REVERT: R 766 GLU cc_start: 0.8975 (pp20) cc_final: 0.8581 (pt0) REVERT: R 776 ASP cc_start: 0.7482 (p0) cc_final: 0.6902 (p0) REVERT: R 780 GLU cc_start: 0.8497 (tt0) cc_final: 0.7808 (tt0) REVERT: R 786 PHE cc_start: 0.9117 (m-80) cc_final: 0.8810 (m-10) REVERT: R 829 VAL cc_start: 0.8404 (t) cc_final: 0.8193 (t) REVERT: R 886 TRP cc_start: 0.7593 (m100) cc_final: 0.6417 (m100) REVERT: R 968 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8522 (mm-30) REVERT: R 1011 ASP cc_start: 0.8638 (m-30) cc_final: 0.8348 (m-30) REVERT: R 1014 HIS cc_start: 0.8597 (t-90) cc_final: 0.8372 (t-170) REVERT: R 1028 ARG cc_start: 0.8092 (ptp90) cc_final: 0.7891 (ptp90) REVERT: R 1029 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8076 (pp20) REVERT: R 1063 MET cc_start: 0.8678 (mtm) cc_final: 0.8375 (mtm) REVERT: R 1124 ILE cc_start: 0.8749 (mt) cc_final: 0.8481 (mt) REVERT: R 1125 ASP cc_start: 0.8639 (m-30) cc_final: 0.8073 (p0) REVERT: R 1200 LEU cc_start: 0.8701 (tp) cc_final: 0.8399 (tt) REVERT: R 1229 MET cc_start: 0.8774 (ttm) cc_final: 0.8528 (ttm) REVERT: U 152 GLU cc_start: 0.7522 (pm20) cc_final: 0.6937 (tp30) REVERT: U 319 ILE cc_start: 0.8316 (mm) cc_final: 0.7740 (tt) REVERT: U 330 LEU cc_start: 0.8187 (mm) cc_final: 0.7962 (mm) REVERT: U 362 THR cc_start: 0.7938 (m) cc_final: 0.7536 (p) REVERT: U 435 LYS cc_start: 0.7365 (mtpp) cc_final: 0.7089 (ttmm) REVERT: U 474 ASP cc_start: 0.7981 (p0) cc_final: 0.7635 (t70) REVERT: U 490 ASP cc_start: 0.7830 (p0) cc_final: 0.7535 (p0) REVERT: U 494 GLN cc_start: 0.9146 (mt0) cc_final: 0.8787 (mm-40) REVERT: U 542 HIS cc_start: 0.6382 (m-70) cc_final: 0.6154 (m170) REVERT: U 553 GLU cc_start: 0.8963 (mp0) cc_final: 0.8737 (mp0) REVERT: U 592 LEU cc_start: 0.8993 (tp) cc_final: 0.8645 (mp) REVERT: U 599 TRP cc_start: 0.8947 (m100) cc_final: 0.8122 (m100) REVERT: U 649 ARG cc_start: 0.8981 (ttp80) cc_final: 0.8422 (mmt180) REVERT: a 218 ARG cc_start: 0.7911 (mmp-170) cc_final: 0.7609 (mmm160) REVERT: a 263 CYS cc_start: 0.8395 (t) cc_final: 0.8129 (t) REVERT: a 290 TYR cc_start: 0.8079 (m-10) cc_final: 0.7682 (m-10) REVERT: a 313 ASN cc_start: 0.9230 (t0) cc_final: 0.8973 (t0) REVERT: a 320 SER cc_start: 0.8618 (m) cc_final: 0.7923 (p) REVERT: a 364 GLU cc_start: 0.8281 (mt-10) cc_final: 0.7986 (tt0) REVERT: a 401 LYS cc_start: 0.8959 (ttpt) cc_final: 0.8694 (ttpp) REVERT: a 406 MET cc_start: 0.8742 (mtp) cc_final: 0.8313 (mtp) REVERT: a 527 ASN cc_start: 0.7876 (m110) cc_final: 0.7581 (m110) REVERT: a 538 ASP cc_start: 0.8379 (m-30) cc_final: 0.8008 (m-30) REVERT: a 550 GLN cc_start: 0.8743 (pm20) cc_final: 0.8372 (pm20) REVERT: a 572 SER cc_start: 0.7874 (t) cc_final: 0.7447 (p) REVERT: a 601 ASN cc_start: 0.9167 (t0) cc_final: 0.8965 (t0) REVERT: a 609 ASP cc_start: 0.8753 (t0) cc_final: 0.8471 (t70) REVERT: a 628 ASP cc_start: 0.8704 (t0) cc_final: 0.8273 (t0) REVERT: a 709 ILE cc_start: 0.8960 (mm) cc_final: 0.8678 (mm) REVERT: a 825 MET cc_start: 0.9034 (mmt) cc_final: 0.8802 (mmt) REVERT: a 850 THR cc_start: 0.8622 (m) cc_final: 0.8174 (p) REVERT: a 864 LEU cc_start: 0.8547 (pt) cc_final: 0.8180 (tt) REVERT: a 956 ARG cc_start: 0.8066 (ptp-110) cc_final: 0.7642 (ptp-110) REVERT: a 991 ASP cc_start: 0.8201 (t0) cc_final: 0.7684 (t0) REVERT: a 1097 GLU cc_start: 0.8533 (pp20) cc_final: 0.8158 (pp20) REVERT: a 1101 MET cc_start: 0.8281 (mmt) cc_final: 0.8004 (mmt) REVERT: a 1107 ASN cc_start: 0.7667 (m-40) cc_final: 0.7433 (m-40) REVERT: a 1117 MET cc_start: 0.8664 (OUTLIER) cc_final: 0.7913 (mtt) REVERT: a 1152 ASP cc_start: 0.8599 (t0) cc_final: 0.8202 (t70) REVERT: a 1160 TRP cc_start: 0.8870 (t-100) cc_final: 0.8140 (t-100) REVERT: a 1163 THR cc_start: 0.9306 (m) cc_final: 0.9076 (p) REVERT: a 1207 ARG cc_start: 0.9142 (tpp-160) cc_final: 0.8911 (tpp-160) REVERT: a 1263 GLU cc_start: 0.8360 (pp20) cc_final: 0.7878 (pp20) REVERT: b 182 GLN cc_start: 0.7957 (OUTLIER) cc_final: 0.7123 (pp30) REVERT: b 236 SER cc_start: 0.9244 (m) cc_final: 0.8862 (p) REVERT: b 290 TYR cc_start: 0.7810 (m-10) cc_final: 0.7370 (m-10) REVERT: b 350 ASN cc_start: 0.9282 (t0) cc_final: 0.8765 (t0) REVERT: b 352 LEU cc_start: 0.9046 (mt) cc_final: 0.8828 (mt) REVERT: b 386 THR cc_start: 0.8777 (m) cc_final: 0.8381 (p) REVERT: b 387 GLU cc_start: 0.8463 (mm-30) cc_final: 0.8203 (mp0) REVERT: b 390 ASN cc_start: 0.8940 (m110) cc_final: 0.8548 (m110) REVERT: b 477 THR cc_start: 0.8414 (m) cc_final: 0.8045 (p) REVERT: b 480 GLU cc_start: 0.8236 (pp20) cc_final: 0.7973 (pp20) REVERT: b 485 GLU cc_start: 0.8531 (tt0) cc_final: 0.8304 (tt0) REVERT: b 490 TYR cc_start: 0.8912 (m-10) cc_final: 0.8671 (m-80) REVERT: b 615 LYS cc_start: 0.8565 (ttpt) cc_final: 0.8324 (ttpt) REVERT: b 619 SER cc_start: 0.9333 (t) cc_final: 0.9064 (p) REVERT: b 628 ASP cc_start: 0.8976 (t0) cc_final: 0.8616 (t70) REVERT: b 641 ASP cc_start: 0.8548 (t70) cc_final: 0.7894 (t70) REVERT: b 672 SER cc_start: 0.9402 (t) cc_final: 0.9008 (p) REVERT: b 710 HIS cc_start: 0.9305 (OUTLIER) cc_final: 0.9007 (m-70) REVERT: b 890 LYS cc_start: 0.9105 (pttm) cc_final: 0.8329 (pttm) REVERT: b 995 THR cc_start: 0.8927 (m) cc_final: 0.8453 (p) REVERT: b 1117 MET cc_start: 0.8806 (mmm) cc_final: 0.8557 (mmm) REVERT: b 1127 ASP cc_start: 0.8785 (m-30) cc_final: 0.8403 (m-30) REVERT: b 1189 ASP cc_start: 0.8333 (p0) cc_final: 0.7084 (t70) REVERT: b 1203 GLU cc_start: 0.2508 (mm-30) cc_final: 0.1811 (mm-30) REVERT: b 1225 LYS cc_start: 0.9335 (tptm) cc_final: 0.9117 (tppt) REVERT: b 1263 GLU cc_start: 0.7178 (tm-30) cc_final: 0.6941 (tm-30) REVERT: c 232 ILE cc_start: 0.8259 (mm) cc_final: 0.8031 (mm) REVERT: c 272 VAL cc_start: 0.9187 (t) cc_final: 0.8909 (m) REVERT: c 361 MET cc_start: 0.9232 (tmm) cc_final: 0.9001 (tmm) REVERT: c 400 GLU cc_start: 0.8575 (mp0) cc_final: 0.7885 (tt0) REVERT: c 428 ARG cc_start: 0.8851 (mmt90) cc_final: 0.8535 (mtp85) REVERT: c 452 GLU cc_start: 0.7764 (mm-30) cc_final: 0.7534 (mt-10) REVERT: c 466 MET cc_start: 0.8834 (tpp) cc_final: 0.8507 (tpt) REVERT: c 609 ASP cc_start: 0.8511 (t0) cc_final: 0.8187 (t0) REVERT: c 619 SER cc_start: 0.8821 (t) cc_final: 0.8553 (p) REVERT: c 664 MET cc_start: 0.7482 (mtp) cc_final: 0.7207 (mtp) REVERT: c 668 ILE cc_start: 0.8759 (mp) cc_final: 0.8514 (mp) REVERT: c 1004 TYR cc_start: 0.9212 (t80) cc_final: 0.8798 (t80) REVERT: c 1081 CYS cc_start: 0.8809 (p) cc_final: 0.8588 (p) REVERT: c 1093 MET cc_start: 0.8724 (mmt) cc_final: 0.8421 (mmm) REVERT: c 1203 GLU cc_start: 0.8586 (pt0) cc_final: 0.7247 (tt0) REVERT: c 1260 TYR cc_start: 0.9002 (m-80) cc_final: 0.8719 (m-80) REVERT: c 1262 TYR cc_start: 0.8627 (m-10) cc_final: 0.7063 (m-10) REVERT: d 195 ASP cc_start: 0.9048 (m-30) cc_final: 0.8827 (m-30) REVERT: d 243 LYS cc_start: 0.8852 (mmpt) cc_final: 0.8487 (mtpt) REVERT: d 280 VAL cc_start: 0.8937 (t) cc_final: 0.8560 (m) REVERT: d 347 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7395 (mtp85) REVERT: d 364 GLU cc_start: 0.8971 (mm-30) cc_final: 0.8630 (mm-30) REVERT: d 368 ASP cc_start: 0.7990 (t70) cc_final: 0.7557 (t0) REVERT: d 435 ASP cc_start: 0.8839 (t0) cc_final: 0.8634 (t0) REVERT: d 438 GLN cc_start: 0.8665 (tp-100) cc_final: 0.7016 (mt0) REVERT: d 439 MET cc_start: 0.9242 (pmm) cc_final: 0.8826 (pmm) REVERT: d 447 TRP cc_start: 0.9173 (p-90) cc_final: 0.8536 (p-90) REVERT: d 554 THR cc_start: 0.8776 (p) cc_final: 0.8254 (p) REVERT: d 558 ASN cc_start: 0.8974 (m-40) cc_final: 0.8746 (m-40) REVERT: d 656 MET cc_start: 0.9382 (tpp) cc_final: 0.8583 (mmt) REVERT: d 903 ASP cc_start: 0.9218 (m-30) cc_final: 0.8621 (m-30) REVERT: d 1000 GLN cc_start: 0.8815 (pm20) cc_final: 0.8210 (pm20) REVERT: d 1093 MET cc_start: 0.8419 (mmt) cc_final: 0.7973 (mmm) REVERT: d 1169 GLU cc_start: 0.9189 (mm-30) cc_final: 0.8557 (mt-10) REVERT: d 1181 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.8138 (ttp) REVERT: d 1206 ASP cc_start: 0.8421 (t0) cc_final: 0.8202 (t0) REVERT: d 1249 GLU cc_start: 0.8733 (pp20) cc_final: 0.8479 (pp20) REVERT: e 222 GLU cc_start: 0.5444 (pm20) cc_final: 0.4848 (pm20) REVERT: e 247 LEU cc_start: 0.8365 (mm) cc_final: 0.7582 (mm) REVERT: e 329 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8698 (mp0) REVERT: e 438 GLN cc_start: 0.8724 (tp40) cc_final: 0.8380 (tm-30) REVERT: e 478 GLU cc_start: 0.8814 (mt-10) cc_final: 0.8551 (pt0) REVERT: e 480 GLU cc_start: 0.8077 (pp20) cc_final: 0.7218 (pp20) REVERT: e 513 GLU cc_start: 0.8299 (mp0) cc_final: 0.8032 (mp0) REVERT: e 585 ASN cc_start: 0.8265 (OUTLIER) cc_final: 0.7965 (t0) REVERT: e 624 GLU cc_start: 0.8434 (mp0) cc_final: 0.7801 (mp0) REVERT: e 628 ASP cc_start: 0.8481 (m-30) cc_final: 0.8163 (m-30) REVERT: e 641 ASP cc_start: 0.7835 (t0) cc_final: 0.7299 (t0) REVERT: e 664 MET cc_start: 0.7917 (mmm) cc_final: 0.7494 (mtt) REVERT: e 758 THR cc_start: 0.9360 (m) cc_final: 0.9159 (p) REVERT: e 878 ASP cc_start: 0.7450 (t0) cc_final: 0.7217 (t0) REVERT: e 923 ILE cc_start: 0.9406 (mm) cc_final: 0.9148 (mm) REVERT: e 926 GLU cc_start: 0.8626 (mm-30) cc_final: 0.8376 (mm-30) REVERT: e 948 TYR cc_start: 0.8465 (OUTLIER) cc_final: 0.7901 (t80) REVERT: e 951 TRP cc_start: 0.8506 (p-90) cc_final: 0.8236 (p-90) REVERT: e 982 MET cc_start: 0.8573 (tmm) cc_final: 0.8163 (tmm) REVERT: e 985 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8127 (mt-10) REVERT: e 994 MET cc_start: 0.9051 (ppp) cc_final: 0.8668 (ppp) REVERT: e 1014 GLU cc_start: 0.8438 (tm-30) cc_final: 0.8238 (tm-30) REVERT: e 1087 MET cc_start: 0.9219 (mmm) cc_final: 0.9005 (mmm) REVERT: e 1100 MET cc_start: 0.4697 (ttt) cc_final: 0.4400 (tpt) REVERT: e 1127 ASP cc_start: 0.8959 (m-30) cc_final: 0.8703 (m-30) REVERT: e 1134 GLU cc_start: 0.8688 (mp0) cc_final: 0.8475 (mp0) REVERT: e 1168 GLU cc_start: 0.8023 (tp30) cc_final: 0.7364 (tp30) outliers start: 549 outliers final: 330 residues processed: 4233 average time/residue: 1.1923 time to fit residues: 8972.6489 Evaluate side-chains 3597 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 3243 time to evaluate : 13.546 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 136 SER Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 67 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 158 THR Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain A residue 206 HIS Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 373 ASN Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 495 SER Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 731 ASN Chi-restraints excluded: chain A residue 741 LEU Chi-restraints excluded: chain A residue 752 THR Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 982 MET Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1033 HIS Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1140 GLU Chi-restraints excluded: chain A residue 1187 ASP Chi-restraints excluded: chain A residue 1225 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 320 SER Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 410 ARG Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 528 ASN Chi-restraints excluded: chain B residue 532 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 603 VAL Chi-restraints excluded: chain B residue 638 LEU Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 540 SER Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 567 THR Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 672 SER Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 875 LEU Chi-restraints excluded: chain C residue 905 ILE Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1246 GLN Chi-restraints excluded: chain C residue 1251 VAL Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 386 THR Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 416 VAL Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 491 VAL Chi-restraints excluded: chain D residue 535 VAL Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 792 SER Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 838 LEU Chi-restraints excluded: chain D residue 871 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1135 LEU Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1246 GLN Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 256 VAL Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 347 ARG Chi-restraints excluded: chain E residue 458 THR Chi-restraints excluded: chain E residue 479 ILE Chi-restraints excluded: chain E residue 491 VAL Chi-restraints excluded: chain E residue 586 SER Chi-restraints excluded: chain E residue 739 LEU Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 983 LEU Chi-restraints excluded: chain E residue 984 LEU Chi-restraints excluded: chain E residue 987 LEU Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 237 THR Chi-restraints excluded: chain H residue 239 THR Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 416 GLN Chi-restraints excluded: chain H residue 464 ASP Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 594 LEU Chi-restraints excluded: chain H residue 665 THR Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 776 ASP Chi-restraints excluded: chain H residue 807 LEU Chi-restraints excluded: chain H residue 839 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 989 ARG Chi-restraints excluded: chain H residue 1016 MET Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 322 LEU Chi-restraints excluded: chain I residue 357 SER Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 438 TYR Chi-restraints excluded: chain I residue 538 ILE Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 684 LEU Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 945 THR Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 224 TYR Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 274 GLN Chi-restraints excluded: chain J residue 279 LEU Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 501 THR Chi-restraints excluded: chain J residue 538 ILE Chi-restraints excluded: chain J residue 552 TYR Chi-restraints excluded: chain J residue 578 VAL Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 745 GLU Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 830 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain K residue 94 LYS Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 194 ASP Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 222 VAL Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 328 SER Chi-restraints excluded: chain K residue 438 TYR Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 571 TYR Chi-restraints excluded: chain K residue 581 VAL Chi-restraints excluded: chain K residue 585 HIS Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 718 ASN Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 101 TYR Chi-restraints excluded: chain L residue 135 LEU Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 682 GLU Chi-restraints excluded: chain L residue 745 GLU Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 100 VAL Chi-restraints excluded: chain R residue 116 SER Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 193 ILE Chi-restraints excluded: chain R residue 211 SER Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 311 MET Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 550 ASN Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 845 LEU Chi-restraints excluded: chain R residue 855 MET Chi-restraints excluded: chain R residue 880 VAL Chi-restraints excluded: chain R residue 900 TYR Chi-restraints excluded: chain R residue 933 TYR Chi-restraints excluded: chain R residue 1018 GLN Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain U residue 59 VAL Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 120 GLN Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 451 GLN Chi-restraints excluded: chain U residue 532 SER Chi-restraints excluded: chain U residue 576 TYR Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 684 LYS Chi-restraints excluded: chain a residue 262 LEU Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 422 PHE Chi-restraints excluded: chain a residue 469 LEU Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 501 VAL Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 897 THR Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 987 LEU Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1033 HIS Chi-restraints excluded: chain a residue 1117 MET Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1270 VAL Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 182 GLN Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 479 ILE Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 547 SER Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 710 HIS Chi-restraints excluded: chain b residue 721 TYR Chi-restraints excluded: chain b residue 934 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1083 ILE Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1164 SER Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 386 THR Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 472 MET Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 661 THR Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 922 VAL Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 981 ASP Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain d residue 339 LEU Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 347 ARG Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 626 LEU Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 786 THR Chi-restraints excluded: chain d residue 862 LEU Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 1014 GLU Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1181 MET Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 369 ASN Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 416 VAL Chi-restraints excluded: chain e residue 492 THR Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 585 ASN Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 672 SER Chi-restraints excluded: chain e residue 709 ILE Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 791 SER Chi-restraints excluded: chain e residue 802 LEU Chi-restraints excluded: chain e residue 811 LEU Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 867 THR Chi-restraints excluded: chain e residue 945 VAL Chi-restraints excluded: chain e residue 948 TYR Chi-restraints excluded: chain e residue 1036 ASN Chi-restraints excluded: chain e residue 1050 VAL Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1070 ASP Chi-restraints excluded: chain e residue 1117 MET Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1173 THR Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1264 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 930 optimal weight: 7.9990 chunk 519 optimal weight: 20.0000 chunk 1392 optimal weight: 0.0040 chunk 1139 optimal weight: 9.9990 chunk 461 optimal weight: 1.9990 chunk 1676 optimal weight: 9.9990 chunk 1811 optimal weight: 1.9990 chunk 1493 optimal weight: 10.0000 chunk 1662 optimal weight: 1.9990 chunk 571 optimal weight: 9.9990 chunk 1345 optimal weight: 7.9990 overall best weight: 2.8000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 119 GLN 2 95 HIS 2 138 ASN ** 2 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 119 GLN ** 4 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 119 GLN ** 4 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 63 GLN 5 146 ASN ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 654 ASN A 704 GLN ** A 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1002 GLN A1036 ASN A1116 GLN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1205 ASN ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 340 ASN ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 528 ASN B 996 GLN ** B1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 182 GLN C 219 HIS C 527 ASN C 919 GLN C1116 GLN ** C1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 710 HIS D1033 HIS ** D1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 569 GLN E 625 ASN ** E 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 704 GLN E 774 ASN E 812 GLN E 937 GLN ** E 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1025 GLN E1036 ASN E1116 GLN E1233 ASN H 112 ASN H 117 ASN H 160 HIS H 180 ASN ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 281 GLN ** H 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 310 ASN ** I 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 492 HIS I 747 HIS ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 247 HIS ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 419 GLN ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 812 ASN J 908 GLN ** K 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 231 ASN ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 466 GLN K 617 ASN ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 946 ASN ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 180 ASN ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 395 GLN ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 510 GLN L 909 GLN L 944 GLN R 22 GLN ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 121 ASN ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 550 ASN ** R 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 969 GLN U 369 GLN ** U 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 390 ASN a 544 GLN a 682 HIS a 937 GLN ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1025 GLN a1205 ASN b 182 GLN b 527 ASN b 710 HIS ** b1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1149 HIS b1226 HIS ** b1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 537 GLN c 710 HIS ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1244 GLN d 184 HIS ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 569 GLN ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 HIS e1088 ASN e1226 HIS Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8015 moved from start: 0.3951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 149806 Z= 0.241 Angle : 0.669 15.592 204646 Z= 0.336 Chirality : 0.045 0.264 23179 Planarity : 0.005 0.077 26460 Dihedral : 5.677 63.491 20444 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 13.46 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.58 % Favored : 93.38 % Rotamer: Outliers : 4.26 % Allowed : 16.31 % Favored : 79.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -1.83 (0.06), residues: 18445 helix: 0.34 (0.06), residues: 6521 sheet: -1.63 (0.11), residues: 1939 loop : -2.29 (0.06), residues: 9985 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP e1056 HIS 0.011 0.001 HIS a 682 PHE 0.029 0.002 PHE U 588 TYR 0.030 0.002 TYR I 552 ARG 0.012 0.001 ARG K 680 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4095 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 690 poor density : 3405 time to evaluate : 11.698 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 114 GLU cc_start: 0.8852 (pm20) cc_final: 0.8597 (pm20) REVERT: 2 78 GLU cc_start: 0.8726 (pt0) cc_final: 0.8212 (pt0) REVERT: 2 97 GLU cc_start: 0.7396 (tm-30) cc_final: 0.6738 (tm-30) REVERT: 2 131 ASN cc_start: 0.9055 (m-40) cc_final: 0.8625 (m-40) REVERT: 2 135 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.8046 (ttp-110) REVERT: 2 138 ASN cc_start: 0.8667 (t0) cc_final: 0.8462 (t0) REVERT: 2 159 SER cc_start: 0.9302 (t) cc_final: 0.8927 (p) REVERT: 2 163 SER cc_start: 0.9537 (m) cc_final: 0.8900 (p) REVERT: 3 64 LYS cc_start: 0.7818 (ptpp) cc_final: 0.7595 (ptpp) REVERT: 3 78 GLU cc_start: 0.8174 (mp0) cc_final: 0.7889 (mp0) REVERT: 3 94 GLU cc_start: 0.6318 (mm-30) cc_final: 0.6083 (mm-30) REVERT: 3 99 ARG cc_start: 0.8747 (mtp85) cc_final: 0.8291 (mtp85) REVERT: 3 103 ASP cc_start: 0.9117 (m-30) cc_final: 0.8737 (m-30) REVERT: 3 128 ASN cc_start: 0.8783 (t0) cc_final: 0.8543 (t0) REVERT: 3 132 GLU cc_start: 0.8317 (tt0) cc_final: 0.7974 (tp30) REVERT: 3 134 SER cc_start: 0.8923 (t) cc_final: 0.8519 (t) REVERT: 3 142 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8352 (mm-30) REVERT: 4 4 ILE cc_start: 0.9478 (mt) cc_final: 0.9091 (tt) REVERT: 4 53 TYR cc_start: 0.8722 (t80) cc_final: 0.8502 (t80) REVERT: 4 80 THR cc_start: 0.8958 (m) cc_final: 0.8638 (p) REVERT: 4 117 LYS cc_start: 0.8495 (ptpp) cc_final: 0.8020 (mttp) REVERT: 4 119 GLN cc_start: 0.8707 (mt0) cc_final: 0.8367 (mt0) REVERT: 4 150 MET cc_start: 0.8342 (tpp) cc_final: 0.8022 (tpp) REVERT: 4 154 ILE cc_start: 0.8957 (mt) cc_final: 0.8597 (mt) REVERT: 5 131 ASN cc_start: 0.9449 (m-40) cc_final: 0.8881 (m110) REVERT: 5 150 MET cc_start: 0.8503 (ttm) cc_final: 0.8182 (tpp) REVERT: 5 159 SER cc_start: 0.9065 (t) cc_final: 0.8593 (p) REVERT: A 228 GLN cc_start: 0.8795 (mm-40) cc_final: 0.8484 (mt0) REVERT: A 254 ARG cc_start: 0.8593 (mmm-85) cc_final: 0.7806 (mmm-85) REVERT: A 315 ASP cc_start: 0.9122 (t70) cc_final: 0.8841 (t0) REVERT: A 324 MET cc_start: 0.8284 (ttm) cc_final: 0.8041 (ttm) REVERT: A 329 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8434 (mp0) REVERT: A 413 THR cc_start: 0.7649 (OUTLIER) cc_final: 0.7326 (t) REVERT: A 502 ASN cc_start: 0.8334 (t0) cc_final: 0.7932 (t0) REVERT: A 605 THR cc_start: 0.9073 (m) cc_final: 0.8706 (p) REVERT: A 611 SER cc_start: 0.9034 (m) cc_final: 0.8751 (p) REVERT: A 655 MET cc_start: 0.8537 (tpp) cc_final: 0.8233 (tpp) REVERT: A 659 PHE cc_start: 0.8930 (m-10) cc_final: 0.8580 (m-10) REVERT: A 689 MET cc_start: 0.8620 (ttm) cc_final: 0.8245 (ttm) REVERT: A 707 GLU cc_start: 0.8986 (tp30) cc_final: 0.8698 (tp30) REVERT: A 709 ILE cc_start: 0.9391 (mm) cc_final: 0.9100 (mt) REVERT: A 806 MET cc_start: 0.8708 (mmm) cc_final: 0.8039 (mmm) REVERT: A 846 MET cc_start: 0.9103 (ppp) cc_final: 0.8889 (ppp) REVERT: A 851 ARG cc_start: 0.8762 (ttm170) cc_final: 0.8561 (ttm110) REVERT: A 890 LYS cc_start: 0.9126 (mtpp) cc_final: 0.8917 (mtpp) REVERT: A 1022 ASP cc_start: 0.9194 (t0) cc_final: 0.8956 (t0) REVERT: A 1029 GLU cc_start: 0.8836 (tm-30) cc_final: 0.8607 (tm-30) REVERT: A 1033 HIS cc_start: 0.8924 (OUTLIER) cc_final: 0.8378 (t-90) REVERT: A 1082 ARG cc_start: 0.8780 (mtt90) cc_final: 0.7200 (ptt180) REVERT: A 1093 MET cc_start: 0.3931 (tpt) cc_final: 0.3142 (tpt) REVERT: A 1097 GLU cc_start: 0.8591 (tt0) cc_final: 0.8323 (tp30) REVERT: A 1101 MET cc_start: 0.2997 (mpp) cc_final: 0.2367 (ptp) REVERT: A 1233 ASN cc_start: 0.8657 (t0) cc_final: 0.8250 (t0) REVERT: A 1249 GLU cc_start: 0.8375 (tm-30) cc_final: 0.8010 (tm-30) REVERT: B 243 LYS cc_start: 0.8102 (ptpp) cc_final: 0.7702 (ptpp) REVERT: B 246 GLN cc_start: 0.9230 (tm-30) cc_final: 0.8714 (tt0) REVERT: B 249 HIS cc_start: 0.8416 (m-70) cc_final: 0.8212 (m90) REVERT: B 345 SER cc_start: 0.8449 (t) cc_final: 0.8239 (t) REVERT: B 361 MET cc_start: 0.9077 (tmm) cc_final: 0.8865 (tmm) REVERT: B 464 ARG cc_start: 0.4268 (tpt170) cc_final: 0.3453 (tpt170) REVERT: B 550 GLN cc_start: 0.8293 (pt0) cc_final: 0.7796 (pm20) REVERT: B 582 ARG cc_start: 0.8223 (ttp80) cc_final: 0.7790 (ptm-80) REVERT: B 641 ASP cc_start: 0.8561 (t0) cc_final: 0.8349 (t0) REVERT: B 650 MET cc_start: 0.8638 (mmt) cc_final: 0.8184 (mmt) REVERT: B 676 SER cc_start: 0.8780 (t) cc_final: 0.8458 (t) REVERT: B 786 THR cc_start: 0.8368 (OUTLIER) cc_final: 0.8080 (p) REVERT: B 855 ASP cc_start: 0.7676 (t0) cc_final: 0.7387 (t0) REVERT: B 906 TYR cc_start: 0.9296 (t80) cc_final: 0.8956 (t80) REVERT: B 967 GLU cc_start: 0.7392 (OUTLIER) cc_final: 0.7117 (pm20) REVERT: B 1033 HIS cc_start: 0.8281 (OUTLIER) cc_final: 0.7831 (t-90) REVERT: B 1080 ASP cc_start: 0.8259 (p0) cc_final: 0.7743 (p0) REVERT: B 1140 GLU cc_start: 0.7353 (tp30) cc_final: 0.6964 (tp30) REVERT: C 323 ILE cc_start: 0.8865 (pt) cc_final: 0.8491 (mt) REVERT: C 398 ASP cc_start: 0.8119 (t0) cc_final: 0.7551 (t0) REVERT: C 435 ASP cc_start: 0.8352 (t0) cc_final: 0.7910 (m-30) REVERT: C 455 ASP cc_start: 0.7418 (t0) cc_final: 0.6941 (t0) REVERT: C 537 GLN cc_start: 0.8560 (tp40) cc_final: 0.8357 (tp40) REVERT: C 609 ASP cc_start: 0.8180 (t0) cc_final: 0.7511 (t0) REVERT: C 676 SER cc_start: 0.9289 (t) cc_final: 0.9060 (p) REVERT: C 684 TRP cc_start: 0.7620 (m-10) cc_final: 0.7314 (m-10) REVERT: C 708 ILE cc_start: 0.8999 (mt) cc_final: 0.8507 (tt) REVERT: C 807 THR cc_start: 0.9344 (m) cc_final: 0.9008 (p) REVERT: C 896 VAL cc_start: 0.8945 (t) cc_final: 0.8736 (t) REVERT: C 978 ASP cc_start: 0.8909 (t70) cc_final: 0.8387 (t0) REVERT: C 994 MET cc_start: 0.7815 (mtp) cc_final: 0.7193 (ttm) REVERT: C 1014 GLU cc_start: 0.5017 (mm-30) cc_final: 0.4408 (mm-30) REVERT: C 1022 ASP cc_start: 0.9164 (t70) cc_final: 0.8910 (t0) REVERT: C 1029 GLU cc_start: 0.8811 (tm-30) cc_final: 0.8477 (tm-30) REVERT: C 1239 ASP cc_start: 0.8818 (m-30) cc_final: 0.8419 (p0) REVERT: C 1248 PRO cc_start: 0.9184 (Cg_exo) cc_final: 0.8895 (Cg_endo) REVERT: C 1249 GLU cc_start: 0.8187 (mp0) cc_final: 0.7958 (mp0) REVERT: D 319 ASP cc_start: 0.8120 (t0) cc_final: 0.7920 (t0) REVERT: D 347 ARG cc_start: 0.8965 (OUTLIER) cc_final: 0.8510 (mtp85) REVERT: D 353 MET cc_start: 0.8135 (mpp) cc_final: 0.7929 (mpp) REVERT: D 364 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8385 (tm-30) REVERT: D 439 MET cc_start: 0.8813 (mmm) cc_final: 0.7996 (mmm) REVERT: D 446 GLU cc_start: 0.7862 (mp0) cc_final: 0.7158 (mp0) REVERT: D 449 ASP cc_start: 0.8404 (m-30) cc_final: 0.8035 (m-30) REVERT: D 513 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8289 (mm-30) REVERT: D 525 ILE cc_start: 0.9197 (OUTLIER) cc_final: 0.8948 (tp) REVERT: D 538 ASP cc_start: 0.8781 (m-30) cc_final: 0.8426 (m-30) REVERT: D 582 ARG cc_start: 0.8379 (OUTLIER) cc_final: 0.7754 (mmp80) REVERT: D 689 MET cc_start: 0.8875 (tpp) cc_final: 0.8427 (tpp) REVERT: D 765 ARG cc_start: 0.8395 (ttp-110) cc_final: 0.8108 (ttp80) REVERT: D 878 ASP cc_start: 0.7320 (t0) cc_final: 0.7095 (t0) REVERT: D 906 TYR cc_start: 0.9128 (t80) cc_final: 0.8900 (t80) REVERT: D 967 GLU cc_start: 0.8492 (tp30) cc_final: 0.8070 (tp30) REVERT: D 1022 ASP cc_start: 0.8878 (t0) cc_final: 0.8447 (t0) REVERT: D 1029 GLU cc_start: 0.8863 (tp30) cc_final: 0.8621 (tm-30) REVERT: D 1080 ASP cc_start: 0.8006 (t0) cc_final: 0.7427 (p0) REVERT: D 1147 MET cc_start: 0.7884 (mmt) cc_final: 0.7325 (mmt) REVERT: D 1169 GLU cc_start: 0.8718 (tp30) cc_final: 0.7553 (tp30) REVERT: D 1246 GLN cc_start: 0.8038 (OUTLIER) cc_final: 0.7587 (mp10) REVERT: D 1249 GLU cc_start: 0.7798 (mp0) cc_final: 0.7459 (pm20) REVERT: E 242 ARG cc_start: 0.8499 (mmt180) cc_final: 0.8280 (mmt180) REVERT: E 302 SER cc_start: 0.9316 (m) cc_final: 0.8796 (p) REVERT: E 319 ASP cc_start: 0.8807 (t0) cc_final: 0.8299 (t0) REVERT: E 364 GLU cc_start: 0.9170 (tp30) cc_final: 0.8862 (tp30) REVERT: E 375 HIS cc_start: 0.9123 (OUTLIER) cc_final: 0.8036 (p90) REVERT: E 435 ASP cc_start: 0.8272 (t0) cc_final: 0.7942 (t0) REVERT: E 523 MET cc_start: 0.9475 (tmm) cc_final: 0.9262 (ttp) REVERT: E 533 GLN cc_start: 0.8886 (tp40) cc_final: 0.8130 (tp-100) REVERT: E 556 ILE cc_start: 0.7263 (mm) cc_final: 0.6698 (mm) REVERT: E 650 MET cc_start: 0.9157 (mpp) cc_final: 0.8855 (mmt) REVERT: E 676 SER cc_start: 0.9387 (p) cc_final: 0.9063 (p) REVERT: E 684 TRP cc_start: 0.8071 (m-10) cc_final: 0.7788 (m-10) REVERT: E 686 ARG cc_start: 0.5875 (OUTLIER) cc_final: 0.4331 (mtm180) REVERT: E 780 ARG cc_start: 0.8414 (mmp80) cc_final: 0.8090 (mmp80) REVERT: E 781 TYR cc_start: 0.7561 (m-10) cc_final: 0.7284 (m-10) REVERT: E 793 MET cc_start: 0.9102 (tpp) cc_final: 0.8840 (tpp) REVERT: E 894 ASP cc_start: 0.7924 (t0) cc_final: 0.7319 (p0) REVERT: E 906 TYR cc_start: 0.8583 (t80) cc_final: 0.7978 (t80) REVERT: E 926 GLU cc_start: 0.8852 (tp30) cc_final: 0.8457 (tp30) REVERT: E 978 ASP cc_start: 0.8292 (t0) cc_final: 0.7820 (t0) REVERT: E 983 LEU cc_start: 0.8192 (OUTLIER) cc_final: 0.7948 (tt) REVERT: E 985 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7906 (mm-30) REVERT: E 994 MET cc_start: 0.8568 (mmm) cc_final: 0.8341 (mtp) REVERT: E 1019 VAL cc_start: 0.8919 (t) cc_final: 0.8522 (p) REVERT: E 1023 CYS cc_start: 0.9392 (m) cc_final: 0.8976 (m) REVERT: E 1029 GLU cc_start: 0.8918 (tp30) cc_final: 0.8546 (tp30) REVERT: E 1100 MET cc_start: 0.8840 (tpp) cc_final: 0.8160 (mmm) REVERT: E 1181 MET cc_start: 0.9008 (ttp) cc_final: 0.8652 (ttm) REVERT: E 1203 GLU cc_start: 0.6449 (tp30) cc_final: 0.6102 (tp30) REVERT: H 55 VAL cc_start: 0.7803 (m) cc_final: 0.7530 (p) REVERT: H 69 ASP cc_start: 0.6493 (t0) cc_final: 0.5967 (t70) REVERT: H 175 MET cc_start: 0.4367 (mmm) cc_final: 0.3781 (mmm) REVERT: H 183 ASP cc_start: 0.7711 (t70) cc_final: 0.7107 (t0) REVERT: H 258 GLU cc_start: 0.7817 (tp30) cc_final: 0.7403 (tt0) REVERT: H 271 ARG cc_start: 0.8432 (mmm-85) cc_final: 0.7442 (mmp80) REVERT: H 274 GLN cc_start: 0.8940 (mt0) cc_final: 0.8456 (mp10) REVERT: H 278 ARG cc_start: 0.4784 (mtm180) cc_final: 0.4187 (ttm-80) REVERT: H 286 ARG cc_start: 0.6701 (tpt90) cc_final: 0.6345 (tpt90) REVERT: H 366 GLN cc_start: 0.8052 (mm-40) cc_final: 0.7832 (mm-40) REVERT: H 374 GLN cc_start: 0.9056 (tp-100) cc_final: 0.8812 (mt0) REVERT: H 379 MET cc_start: 0.8157 (mpp) cc_final: 0.6861 (mtp) REVERT: H 409 GLU cc_start: 0.7391 (mm-30) cc_final: 0.6893 (mt-10) REVERT: H 416 GLN cc_start: 0.8595 (OUTLIER) cc_final: 0.8368 (mp10) REVERT: H 419 GLN cc_start: 0.8207 (tt0) cc_final: 0.7379 (tm-30) REVERT: H 553 ASP cc_start: 0.7031 (t0) cc_final: 0.6788 (t0) REVERT: H 614 MET cc_start: 0.7621 (mmm) cc_final: 0.6876 (mmt) REVERT: H 708 ILE cc_start: 0.7417 (pt) cc_final: 0.6474 (pt) REVERT: H 718 ASN cc_start: 0.8978 (m110) cc_final: 0.8140 (p0) REVERT: H 719 MET cc_start: 0.5518 (pp-130) cc_final: 0.4749 (ppp) REVERT: H 731 CYS cc_start: 0.8761 (m) cc_final: 0.8255 (m) REVERT: H 799 ASN cc_start: 0.8444 (m-40) cc_final: 0.7985 (p0) REVERT: H 833 GLU cc_start: 0.9042 (pm20) cc_final: 0.7771 (tm-30) REVERT: H 837 LEU cc_start: 0.9146 (mt) cc_final: 0.8928 (pp) REVERT: H 899 LYS cc_start: 0.7864 (mttt) cc_final: 0.7222 (tptt) REVERT: H 901 MET cc_start: 0.8191 (ptm) cc_final: 0.7518 (tmm) REVERT: H 950 LYS cc_start: 0.7839 (ttmt) cc_final: 0.7476 (tppt) REVERT: H 993 LEU cc_start: 0.7950 (mt) cc_final: 0.7555 (tp) REVERT: H 997 GLU cc_start: 0.9158 (mt-10) cc_final: 0.8459 (mp0) REVERT: H 1016 MET cc_start: 0.8033 (OUTLIER) cc_final: 0.7211 (pmm) REVERT: I 13 LEU cc_start: 0.6121 (pt) cc_final: 0.5834 (pt) REVERT: I 43 TRP cc_start: 0.7346 (p-90) cc_final: 0.6325 (p90) REVERT: I 237 THR cc_start: 0.7614 (t) cc_final: 0.7251 (p) REVERT: I 247 HIS cc_start: 0.8313 (m90) cc_final: 0.8053 (m90) REVERT: I 258 GLU cc_start: 0.6890 (tp30) cc_final: 0.6506 (tt0) REVERT: I 409 GLU cc_start: 0.8594 (mm-30) cc_final: 0.8030 (mp0) REVERT: I 425 ASP cc_start: 0.7349 (t0) cc_final: 0.6757 (m-30) REVERT: I 507 ARG cc_start: 0.7198 (mpp-170) cc_final: 0.6951 (mpp80) REVERT: I 525 ASP cc_start: 0.8072 (p0) cc_final: 0.7474 (p0) REVERT: I 632 LEU cc_start: 0.9180 (mp) cc_final: 0.8790 (mp) REVERT: I 719 MET cc_start: 0.7504 (ppp) cc_final: 0.6494 (ppp) REVERT: I 738 ARG cc_start: 0.7354 (OUTLIER) cc_final: 0.7093 (ptm160) REVERT: I 776 ASP cc_start: 0.8565 (t0) cc_final: 0.8336 (t70) REVERT: I 778 ARG cc_start: 0.8018 (tpp80) cc_final: 0.7817 (tpt-90) REVERT: I 828 LEU cc_start: 0.7577 (mm) cc_final: 0.6629 (tp) REVERT: I 838 GLU cc_start: 0.8459 (pt0) cc_final: 0.8223 (pm20) REVERT: I 882 ARG cc_start: 0.8233 (pmt-80) cc_final: 0.7683 (mmt90) REVERT: I 931 ASP cc_start: 0.7453 (t0) cc_final: 0.6073 (p0) REVERT: I 946 ASN cc_start: 0.8416 (m-40) cc_final: 0.7592 (t0) REVERT: J 8 ARG cc_start: 0.8382 (ptm-80) cc_final: 0.7929 (ptt90) REVERT: J 21 ARG cc_start: 0.8017 (ptp-170) cc_final: 0.7325 (pmt170) REVERT: J 23 ARG cc_start: 0.8028 (ptt-90) cc_final: 0.6687 (ttp-170) REVERT: J 31 TYR cc_start: 0.9005 (t80) cc_final: 0.8650 (t80) REVERT: J 173 LEU cc_start: 0.8490 (tt) cc_final: 0.8180 (tt) REVERT: J 247 HIS cc_start: 0.8803 (m-70) cc_final: 0.8212 (m90) REVERT: J 250 ASN cc_start: 0.5220 (p0) cc_final: 0.4688 (p0) REVERT: J 291 TYR cc_start: 0.7490 (t80) cc_final: 0.7103 (t80) REVERT: J 301 LEU cc_start: 0.6837 (mp) cc_final: 0.6583 (mp) REVERT: J 325 ARG cc_start: 0.8853 (ttt-90) cc_final: 0.8226 (mmm160) REVERT: J 365 THR cc_start: 0.7916 (t) cc_final: 0.7381 (p) REVERT: J 409 GLU cc_start: 0.8817 (mm-30) cc_final: 0.8406 (tp30) REVERT: J 413 MET cc_start: 0.7770 (tpt) cc_final: 0.7234 (tpt) REVERT: J 466 GLN cc_start: 0.8007 (OUTLIER) cc_final: 0.7698 (mp10) REVERT: J 591 SER cc_start: 0.8955 (m) cc_final: 0.8742 (p) REVERT: J 650 GLU cc_start: 0.5951 (OUTLIER) cc_final: 0.5569 (tt0) REVERT: J 665 THR cc_start: 0.7781 (p) cc_final: 0.7543 (p) REVERT: J 684 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8493 (tt) REVERT: J 719 MET cc_start: 0.7639 (pp-130) cc_final: 0.7223 (ppp) REVERT: J 781 GLU cc_start: 0.8188 (tp30) cc_final: 0.7676 (tp30) REVERT: J 889 MET cc_start: 0.6953 (mmm) cc_final: 0.6751 (mmm) REVERT: J 931 ASP cc_start: 0.6947 (t0) cc_final: 0.5742 (p0) REVERT: J 970 CYS cc_start: 0.9001 (t) cc_final: 0.7926 (p) REVERT: J 997 GLU cc_start: 0.9236 (mt-10) cc_final: 0.8932 (mp0) REVERT: J 1014 LYS cc_start: 0.8776 (tttm) cc_final: 0.8112 (tttm) REVERT: K 23 ARG cc_start: 0.7613 (ptt-90) cc_final: 0.6645 (ttp-170) REVERT: K 68 PHE cc_start: 0.8435 (m-10) cc_final: 0.8230 (m-80) REVERT: K 156 PHE cc_start: 0.5487 (m-10) cc_final: 0.4665 (m-10) REVERT: K 160 HIS cc_start: 0.7223 (m-70) cc_final: 0.6895 (m170) REVERT: K 201 SER cc_start: 0.7293 (t) cc_final: 0.6933 (m) REVERT: K 202 ASP cc_start: 0.8208 (t0) cc_final: 0.7921 (t0) REVERT: K 217 SER cc_start: 0.8024 (p) cc_final: 0.7738 (m) REVERT: K 247 HIS cc_start: 0.7858 (m90) cc_final: 0.7241 (m90) REVERT: K 269 ARG cc_start: 0.8480 (mmt90) cc_final: 0.8048 (mmp80) REVERT: K 325 ARG cc_start: 0.8573 (ttt-90) cc_final: 0.8099 (ttm-80) REVERT: K 349 ARG cc_start: 0.0247 (mtt180) cc_final: -0.1601 (ttm170) REVERT: K 411 ASP cc_start: 0.8968 (t0) cc_final: 0.8477 (m-30) REVERT: K 417 LEU cc_start: 0.8909 (mm) cc_final: 0.8505 (tp) REVERT: K 425 ASP cc_start: 0.8210 (t0) cc_final: 0.7913 (m-30) REVERT: K 433 GLU cc_start: 0.7716 (mm-30) cc_final: 0.6520 (pm20) REVERT: K 446 ARG cc_start: 0.1660 (mmt180) cc_final: 0.1439 (mmt180) REVERT: K 486 ASP cc_start: 0.9195 (m-30) cc_final: 0.8805 (m-30) REVERT: K 631 ILE cc_start: 0.8554 (mm) cc_final: 0.8181 (pt) REVERT: K 719 MET cc_start: 0.6758 (pp-130) cc_final: 0.6165 (ppp) REVERT: K 808 THR cc_start: 0.8269 (m) cc_final: 0.8029 (p) REVERT: K 927 ASN cc_start: 0.7745 (t0) cc_final: 0.7035 (m110) REVERT: K 1010 GLU cc_start: 0.9069 (mt-10) cc_final: 0.8732 (pt0) REVERT: K 1019 MET cc_start: 0.6773 (pmm) cc_final: 0.6391 (pmm) REVERT: L 8 ARG cc_start: 0.8018 (ppt90) cc_final: 0.7571 (ppt90) REVERT: L 18 ILE cc_start: 0.8760 (tp) cc_final: 0.8487 (pt) REVERT: L 23 ARG cc_start: 0.8390 (ptt-90) cc_final: 0.7346 (ptm-80) REVERT: L 155 GLN cc_start: 0.8078 (pm20) cc_final: 0.7862 (pm20) REVERT: L 173 LEU cc_start: 0.7677 (tt) cc_final: 0.7323 (tt) REVERT: L 222 VAL cc_start: 0.5016 (p) cc_final: 0.4799 (p) REVERT: L 247 HIS cc_start: 0.8205 (m90) cc_final: 0.7898 (m90) REVERT: L 274 GLN cc_start: 0.8758 (mt0) cc_final: 0.8269 (pm20) REVERT: L 337 ASP cc_start: 0.6584 (t0) cc_final: 0.6313 (t0) REVERT: L 347 GLN cc_start: 0.7532 (mm-40) cc_final: 0.6733 (mp10) REVERT: L 349 ARG cc_start: -0.0157 (mtt180) cc_final: -0.0758 (mtt180) REVERT: L 417 LEU cc_start: 0.8614 (mt) cc_final: 0.8377 (mt) REVERT: L 419 GLN cc_start: 0.8370 (tm-30) cc_final: 0.7502 (tm-30) REVERT: L 461 PHE cc_start: 0.7182 (m-10) cc_final: 0.6594 (m-10) REVERT: L 495 GLN cc_start: 0.8072 (mm-40) cc_final: 0.7758 (tt0) REVERT: L 497 ILE cc_start: 0.7358 (pt) cc_final: 0.6957 (mp) REVERT: L 525 ASP cc_start: 0.8410 (p0) cc_final: 0.8130 (p0) REVERT: L 650 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.7616 (tt0) REVERT: L 708 ILE cc_start: 0.7512 (pt) cc_final: 0.7138 (pt) REVERT: L 745 GLU cc_start: 0.8554 (pp20) cc_final: 0.8162 (tm-30) REVERT: L 746 SER cc_start: 0.8453 (t) cc_final: 0.8049 (p) REVERT: L 809 MET cc_start: 0.8514 (OUTLIER) cc_final: 0.8223 (ptp) REVERT: L 823 ASP cc_start: 0.7046 (t0) cc_final: 0.6698 (m-30) REVERT: L 956 ARG cc_start: 0.8295 (mtp180) cc_final: 0.7806 (mtt-85) REVERT: L 989 ARG cc_start: 0.8361 (mtp-110) cc_final: 0.8110 (mtp-110) REVERT: L 997 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8297 (mm-30) REVERT: R 25 ASP cc_start: 0.8735 (m-30) cc_final: 0.8218 (t0) REVERT: R 37 PHE cc_start: 0.8956 (OUTLIER) cc_final: 0.8395 (m-80) REVERT: R 90 ASP cc_start: 0.8537 (t0) cc_final: 0.7953 (t0) REVERT: R 167 LEU cc_start: 0.8233 (tp) cc_final: 0.7652 (tp) REVERT: R 218 MET cc_start: 0.8504 (mpp) cc_final: 0.8175 (mpp) REVERT: R 240 GLN cc_start: 0.8733 (tp40) cc_final: 0.8414 (tp40) REVERT: R 272 LYS cc_start: 0.9221 (mmmt) cc_final: 0.8872 (mmmm) REVERT: R 330 LYS cc_start: 0.8604 (ptmm) cc_final: 0.8220 (tptt) REVERT: R 387 GLN cc_start: 0.8369 (tm-30) cc_final: 0.7840 (tm-30) REVERT: R 396 LYS cc_start: 0.8901 (mttt) cc_final: 0.8641 (mttp) REVERT: R 447 PHE cc_start: 0.8758 (t80) cc_final: 0.8476 (t80) REVERT: R 556 SER cc_start: 0.7892 (m) cc_final: 0.7487 (t) REVERT: R 620 MET cc_start: 0.5324 (ptt) cc_final: 0.4821 (ptt) REVERT: R 679 THR cc_start: 0.9035 (p) cc_final: 0.8760 (t) REVERT: R 690 GLU cc_start: 0.8459 (tp30) cc_final: 0.8123 (tp30) REVERT: R 704 THR cc_start: 0.8386 (m) cc_final: 0.8033 (p) REVERT: R 713 ASP cc_start: 0.8535 (t70) cc_final: 0.8071 (t70) REVERT: R 715 ASP cc_start: 0.9129 (m-30) cc_final: 0.8831 (m-30) REVERT: R 756 MET cc_start: 0.9271 (ttp) cc_final: 0.9023 (ttp) REVERT: R 766 GLU cc_start: 0.9060 (pp20) cc_final: 0.8508 (pt0) REVERT: R 776 ASP cc_start: 0.7645 (p0) cc_final: 0.6995 (p0) REVERT: R 780 GLU cc_start: 0.8651 (tt0) cc_final: 0.8012 (tt0) REVERT: R 786 PHE cc_start: 0.9159 (m-80) cc_final: 0.8919 (m-80) REVERT: R 829 VAL cc_start: 0.8434 (t) cc_final: 0.8209 (t) REVERT: R 886 TRP cc_start: 0.7631 (m100) cc_final: 0.7094 (m100) REVERT: R 910 MET cc_start: 0.8375 (ttp) cc_final: 0.8153 (ttp) REVERT: R 968 GLU cc_start: 0.8874 (mm-30) cc_final: 0.8447 (mm-30) REVERT: R 1014 HIS cc_start: 0.8686 (t-90) cc_final: 0.8329 (t-170) REVERT: R 1015 LYS cc_start: 0.9280 (mmmm) cc_final: 0.8966 (mmtp) REVERT: R 1018 GLN cc_start: 0.8955 (OUTLIER) cc_final: 0.8603 (mm-40) REVERT: R 1124 ILE cc_start: 0.8755 (mt) cc_final: 0.8441 (mt) REVERT: R 1125 ASP cc_start: 0.8691 (m-30) cc_final: 0.8080 (p0) REVERT: R 1147 MET cc_start: 0.8202 (mmt) cc_final: 0.7999 (mmt) REVERT: R 1200 LEU cc_start: 0.8760 (tp) cc_final: 0.8452 (tt) REVERT: U 61 ASP cc_start: 0.8006 (m-30) cc_final: 0.7766 (m-30) REVERT: U 142 MET cc_start: 0.9163 (tpt) cc_final: 0.8900 (tpp) REVERT: U 257 MET cc_start: 0.9205 (mtp) cc_final: 0.8995 (mtm) REVERT: U 319 ILE cc_start: 0.8142 (mm) cc_final: 0.7365 (tt) REVERT: U 330 LEU cc_start: 0.8262 (mm) cc_final: 0.7979 (mm) REVERT: U 351 PHE cc_start: 0.9128 (t80) cc_final: 0.8902 (t80) REVERT: U 362 THR cc_start: 0.8027 (m) cc_final: 0.7687 (p) REVERT: U 393 ARG cc_start: 0.6278 (mmm160) cc_final: 0.5997 (tpp80) REVERT: U 453 GLU cc_start: 0.8516 (pm20) cc_final: 0.8161 (tt0) REVERT: U 474 ASP cc_start: 0.7845 (p0) cc_final: 0.7587 (t70) REVERT: U 542 HIS cc_start: 0.6610 (m-70) cc_final: 0.6267 (m170) REVERT: U 553 GLU cc_start: 0.9100 (mp0) cc_final: 0.8686 (mp0) REVERT: U 599 TRP cc_start: 0.9017 (m100) cc_final: 0.8236 (m100) REVERT: U 649 ARG cc_start: 0.8976 (ttp80) cc_final: 0.8377 (mmt180) REVERT: U 696 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.8669 (tt) REVERT: a 218 ARG cc_start: 0.7951 (mmp-170) cc_final: 0.7602 (mmm160) REVERT: a 263 CYS cc_start: 0.8539 (t) cc_final: 0.8078 (t) REVERT: a 313 ASN cc_start: 0.9282 (t0) cc_final: 0.9067 (t0) REVERT: a 320 SER cc_start: 0.8765 (m) cc_final: 0.8151 (p) REVERT: a 324 MET cc_start: 0.7643 (ppp) cc_final: 0.6978 (ppp) REVERT: a 394 LEU cc_start: 0.9426 (mm) cc_final: 0.9143 (mm) REVERT: a 401 LYS cc_start: 0.9048 (ttpt) cc_final: 0.8782 (ttpp) REVERT: a 527 ASN cc_start: 0.8341 (m110) cc_final: 0.7917 (m110) REVERT: a 538 ASP cc_start: 0.8491 (m-30) cc_final: 0.8062 (m-30) REVERT: a 550 GLN cc_start: 0.8871 (pm20) cc_final: 0.8257 (pm20) REVERT: a 572 SER cc_start: 0.8238 (t) cc_final: 0.7847 (p) REVERT: a 609 ASP cc_start: 0.8780 (t0) cc_final: 0.8453 (t0) REVERT: a 628 ASP cc_start: 0.8712 (t0) cc_final: 0.8268 (t0) REVERT: a 709 ILE cc_start: 0.9118 (mm) cc_final: 0.8851 (mm) REVERT: a 770 GLU cc_start: 0.8302 (tp30) cc_final: 0.7984 (mm-30) REVERT: a 825 MET cc_start: 0.9144 (mmt) cc_final: 0.8814 (mmm) REVERT: a 868 ASN cc_start: 0.8037 (p0) cc_final: 0.7548 (p0) REVERT: a 894 ASP cc_start: 0.9057 (p0) cc_final: 0.8430 (p0) REVERT: a 940 GLU cc_start: 0.8380 (OUTLIER) cc_final: 0.7352 (pm20) REVERT: a 991 ASP cc_start: 0.8266 (t0) cc_final: 0.8002 (t0) REVERT: a 1101 MET cc_start: 0.8373 (mmt) cc_final: 0.8123 (mmt) REVERT: a 1160 TRP cc_start: 0.9022 (t-100) cc_final: 0.8262 (t-100) REVERT: a 1163 THR cc_start: 0.9372 (m) cc_final: 0.9165 (p) REVERT: b 182 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.7913 (pp30) REVERT: b 236 SER cc_start: 0.9265 (m) cc_final: 0.8832 (p) REVERT: b 268 ILE cc_start: 0.9035 (mm) cc_final: 0.8818 (mm) REVERT: b 290 TYR cc_start: 0.8144 (m-10) cc_final: 0.7847 (m-80) REVERT: b 350 ASN cc_start: 0.9431 (t0) cc_final: 0.8341 (t0) REVERT: b 386 THR cc_start: 0.8491 (m) cc_final: 0.8252 (m) REVERT: b 387 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8287 (mp0) REVERT: b 390 ASN cc_start: 0.9040 (m110) cc_final: 0.8822 (m110) REVERT: b 480 GLU cc_start: 0.8325 (pp20) cc_final: 0.7957 (pp20) REVERT: b 485 GLU cc_start: 0.8542 (tt0) cc_final: 0.8329 (tt0) REVERT: b 490 TYR cc_start: 0.8974 (m-10) cc_final: 0.8670 (m-80) REVERT: b 559 THR cc_start: 0.9289 (m) cc_final: 0.9052 (t) REVERT: b 615 LYS cc_start: 0.8633 (ttpt) cc_final: 0.8346 (ttpt) REVERT: b 619 SER cc_start: 0.9344 (t) cc_final: 0.9076 (p) REVERT: b 641 ASP cc_start: 0.8599 (t70) cc_final: 0.8046 (t70) REVERT: b 655 MET cc_start: 0.9226 (mmm) cc_final: 0.8961 (mmm) REVERT: b 672 SER cc_start: 0.9351 (t) cc_final: 0.9079 (p) REVERT: b 890 LYS cc_start: 0.9193 (pttm) cc_final: 0.8395 (pttm) REVERT: b 978 ASP cc_start: 0.8098 (t70) cc_final: 0.7842 (t70) REVERT: b 979 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8358 (mm) REVERT: b 1059 LEU cc_start: 0.9157 (tp) cc_final: 0.8890 (tp) REVERT: b 1105 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7942 (mm-30) REVERT: b 1127 ASP cc_start: 0.8827 (m-30) cc_final: 0.8410 (m-30) REVERT: b 1203 GLU cc_start: 0.2750 (mm-30) cc_final: 0.1562 (mm-30) REVERT: b 1244 GLN cc_start: 0.9109 (pt0) cc_final: 0.8829 (pt0) REVERT: b 1263 GLU cc_start: 0.7253 (tm-30) cc_final: 0.6928 (tm-30) REVERT: c 272 VAL cc_start: 0.9250 (t) cc_final: 0.8931 (m) REVERT: c 353 MET cc_start: 0.8271 (mpp) cc_final: 0.8034 (mpp) REVERT: c 400 GLU cc_start: 0.8629 (mp0) cc_final: 0.7924 (tt0) REVERT: c 428 ARG cc_start: 0.8885 (mmt90) cc_final: 0.8623 (mtp85) REVERT: c 444 MET cc_start: 0.3356 (mpt) cc_final: 0.2738 (mmt) REVERT: c 609 ASP cc_start: 0.8449 (t0) cc_final: 0.8206 (t0) REVERT: c 664 MET cc_start: 0.7452 (OUTLIER) cc_final: 0.7168 (mtp) REVERT: c 777 ASP cc_start: 0.8976 (t0) cc_final: 0.8595 (m-30) REVERT: c 1068 ASP cc_start: 0.7836 (p0) cc_final: 0.7595 (p0) REVERT: c 1093 MET cc_start: 0.8962 (mmt) cc_final: 0.8230 (mmm) REVERT: c 1140 GLU cc_start: 0.8957 (mt-10) cc_final: 0.8542 (mt-10) REVERT: c 1203 GLU cc_start: 0.8595 (pt0) cc_final: 0.7183 (tt0) REVERT: c 1262 TYR cc_start: 0.8778 (m-10) cc_final: 0.7575 (m-10) REVERT: d 195 ASP cc_start: 0.9029 (m-30) cc_final: 0.8738 (m-30) REVERT: d 243 LYS cc_start: 0.8908 (mmpt) cc_final: 0.8651 (mmpt) REVERT: d 251 ASP cc_start: 0.7617 (t0) cc_final: 0.7286 (t0) REVERT: d 280 VAL cc_start: 0.9174 (t) cc_final: 0.8892 (m) REVERT: d 320 SER cc_start: 0.8791 (m) cc_final: 0.8160 (m) REVERT: d 336 LYS cc_start: 0.8326 (tptm) cc_final: 0.8097 (tttm) REVERT: d 364 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8764 (mm-30) REVERT: d 435 ASP cc_start: 0.8755 (t0) cc_final: 0.8531 (t0) REVERT: d 447 TRP cc_start: 0.9284 (p-90) cc_final: 0.8591 (p-90) REVERT: d 472 MET cc_start: 0.9228 (ttm) cc_final: 0.8960 (mtp) REVERT: d 533 GLN cc_start: 0.8259 (tp40) cc_final: 0.8052 (tm-30) REVERT: d 554 THR cc_start: 0.8830 (p) cc_final: 0.8135 (p) REVERT: d 558 ASN cc_start: 0.9142 (m-40) cc_final: 0.8895 (m110) REVERT: d 587 ASP cc_start: 0.9182 (t0) cc_final: 0.8773 (t0) REVERT: d 818 GLU cc_start: 0.8577 (mm-30) cc_final: 0.8318 (mm-30) REVERT: d 1000 GLN cc_start: 0.8696 (pm20) cc_final: 0.8105 (pm20) REVERT: d 1087 MET cc_start: 0.4422 (ttt) cc_final: 0.3579 (tpt) REVERT: d 1117 MET cc_start: 0.9084 (mmt) cc_final: 0.8737 (mmm) REVERT: d 1127 ASP cc_start: 0.8647 (p0) cc_final: 0.8427 (p0) REVERT: d 1169 GLU cc_start: 0.9183 (mm-30) cc_final: 0.8579 (mt-10) REVERT: d 1249 GLU cc_start: 0.8681 (pp20) cc_final: 0.8391 (pp20) REVERT: e 247 LEU cc_start: 0.8350 (OUTLIER) cc_final: 0.8049 (mm) REVERT: e 329 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8612 (mp0) REVERT: e 438 GLN cc_start: 0.8783 (tp40) cc_final: 0.8564 (tp40) REVERT: e 480 GLU cc_start: 0.8177 (pp20) cc_final: 0.7385 (pp20) REVERT: e 513 GLU cc_start: 0.8355 (mp0) cc_final: 0.8004 (mp0) REVERT: e 624 GLU cc_start: 0.8528 (mp0) cc_final: 0.8301 (mp0) REVERT: e 641 ASP cc_start: 0.7937 (t0) cc_final: 0.7301 (t0) REVERT: e 689 MET cc_start: 0.8859 (tpp) cc_final: 0.8503 (mmm) REVERT: e 758 THR cc_start: 0.9339 (m) cc_final: 0.9098 (p) REVERT: e 878 ASP cc_start: 0.7619 (t0) cc_final: 0.7283 (t0) REVERT: e 923 ILE cc_start: 0.9408 (mm) cc_final: 0.9123 (mm) REVERT: e 926 GLU cc_start: 0.8707 (mm-30) cc_final: 0.8345 (mm-30) REVERT: e 948 TYR cc_start: 0.8769 (OUTLIER) cc_final: 0.8185 (t80) REVERT: e 956 ARG cc_start: 0.8708 (mtm-85) cc_final: 0.8507 (mtm-85) REVERT: e 981 ASP cc_start: 0.8893 (t0) cc_final: 0.8453 (t70) REVERT: e 982 MET cc_start: 0.8784 (tmm) cc_final: 0.7982 (tmm) REVERT: e 985 GLU cc_start: 0.8502 (mt-10) cc_final: 0.8205 (mt-10) REVERT: e 994 MET cc_start: 0.9218 (ppp) cc_final: 0.8472 (ppp) REVERT: e 1029 GLU cc_start: 0.8837 (tt0) cc_final: 0.8232 (tm-30) REVERT: e 1087 MET cc_start: 0.9275 (mmm) cc_final: 0.9041 (mmm) REVERT: e 1100 MET cc_start: 0.4992 (ttt) cc_final: 0.4733 (tpt) REVERT: e 1134 GLU cc_start: 0.8701 (mp0) cc_final: 0.8431 (mp0) REVERT: e 1168 GLU cc_start: 0.8198 (tp30) cc_final: 0.7440 (tp30) REVERT: e 1181 MET cc_start: 0.9211 (tpp) cc_final: 0.8963 (ttt) outliers start: 690 outliers final: 452 residues processed: 3829 average time/residue: 1.1639 time to fit residues: 7993.3828 Evaluate side-chains 3588 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 482 poor density : 3106 time to evaluate : 12.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 136 SER Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 67 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 93 ASN Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 135 ARG Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 158 THR Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain A residue 206 HIS Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 708 ILE Chi-restraints excluded: chain A residue 752 THR Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 950 ASP Chi-restraints excluded: chain A residue 1027 THR Chi-restraints excluded: chain A residue 1033 HIS Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1187 ASP Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1196 VAL Chi-restraints excluded: chain A residue 1225 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 416 VAL Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 532 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 603 VAL Chi-restraints excluded: chain B residue 628 ASP Chi-restraints excluded: chain B residue 636 LEU Chi-restraints excluded: chain B residue 638 LEU Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 786 THR Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 967 GLU Chi-restraints excluded: chain B residue 1033 HIS Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1208 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 558 ASN Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 638 LEU Chi-restraints excluded: chain C residue 672 SER Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 707 GLU Chi-restraints excluded: chain C residue 752 THR Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 875 LEU Chi-restraints excluded: chain C residue 905 ILE Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 982 MET Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 1027 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 347 ARG Chi-restraints excluded: chain D residue 386 THR Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 479 ILE Chi-restraints excluded: chain D residue 491 VAL Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 582 ARG Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 639 THR Chi-restraints excluded: chain D residue 662 ILE Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 792 SER Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 822 ILE Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 1076 ILE Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1135 LEU Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1246 GLN Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 347 ARG Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 405 ILE Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 639 THR Chi-restraints excluded: chain E residue 686 ARG Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 811 LEU Chi-restraints excluded: chain E residue 886 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 981 ASP Chi-restraints excluded: chain E residue 983 LEU Chi-restraints excluded: chain E residue 987 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 22 THR Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 176 ASN Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 237 THR Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 344 LEU Chi-restraints excluded: chain H residue 395 GLN Chi-restraints excluded: chain H residue 416 GLN Chi-restraints excluded: chain H residue 458 ASP Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 560 VAL Chi-restraints excluded: chain H residue 665 THR Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 807 LEU Chi-restraints excluded: chain H residue 826 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 989 ARG Chi-restraints excluded: chain H residue 1016 MET Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 279 LEU Chi-restraints excluded: chain I residue 310 ASN Chi-restraints excluded: chain I residue 322 LEU Chi-restraints excluded: chain I residue 357 SER Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 438 TYR Chi-restraints excluded: chain I residue 581 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 591 SER Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 615 LYS Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 821 ASP Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 274 GLN Chi-restraints excluded: chain J residue 279 LEU Chi-restraints excluded: chain J residue 285 LEU Chi-restraints excluded: chain J residue 375 LEU Chi-restraints excluded: chain J residue 384 LEU Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 466 GLN Chi-restraints excluded: chain J residue 501 THR Chi-restraints excluded: chain J residue 538 ILE Chi-restraints excluded: chain J residue 577 ASP Chi-restraints excluded: chain J residue 620 THR Chi-restraints excluded: chain J residue 650 GLU Chi-restraints excluded: chain J residue 654 VAL Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 688 SER Chi-restraints excluded: chain J residue 745 GLU Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 830 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 119 LEU Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 194 ASP Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 222 VAL Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 296 SER Chi-restraints excluded: chain K residue 328 SER Chi-restraints excluded: chain K residue 366 GLN Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 581 VAL Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 718 ASN Chi-restraints excluded: chain K residue 720 THR Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 828 LEU Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 70 THR Chi-restraints excluded: chain L residue 135 LEU Chi-restraints excluded: chain L residue 138 VAL Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 166 VAL Chi-restraints excluded: chain L residue 180 ASN Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 309 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 751 VAL Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 809 MET Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 100 VAL Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 135 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 239 LEU Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 375 ILE Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 724 THR Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 880 VAL Chi-restraints excluded: chain R residue 900 TYR Chi-restraints excluded: chain R residue 1018 GLN Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1057 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain R residue 1129 LEU Chi-restraints excluded: chain R residue 1150 LEU Chi-restraints excluded: chain R residue 1193 PHE Chi-restraints excluded: chain R residue 1244 ASP Chi-restraints excluded: chain U residue 59 VAL Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 386 SER Chi-restraints excluded: chain U residue 412 VAL Chi-restraints excluded: chain U residue 436 ILE Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 532 SER Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 576 TYR Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 684 LYS Chi-restraints excluded: chain U residue 696 LEU Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 359 LEU Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 416 VAL Chi-restraints excluded: chain a residue 422 PHE Chi-restraints excluded: chain a residue 469 LEU Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 665 ASP Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 800 LEU Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 897 THR Chi-restraints excluded: chain a residue 937 GLN Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 940 GLU Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 987 LEU Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1033 HIS Chi-restraints excluded: chain a residue 1046 ILE Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1257 VAL Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 182 GLN Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 264 THR Chi-restraints excluded: chain b residue 359 LEU Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 409 THR Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 721 TYR Chi-restraints excluded: chain b residue 729 SER Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 787 GLN Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 934 LEU Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 979 LEU Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1083 ILE Chi-restraints excluded: chain b residue 1112 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1139 ILE Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1268 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 263 CYS Chi-restraints excluded: chain c residue 513 GLU Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 626 LEU Chi-restraints excluded: chain c residue 664 MET Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 932 VAL Chi-restraints excluded: chain c residue 975 THR Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1118 ASN Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1202 THR Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 331 ASN Chi-restraints excluded: chain d residue 339 LEU Chi-restraints excluded: chain d residue 343 THR Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 626 LEU Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 846 MET Chi-restraints excluded: chain d residue 865 SER Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 932 VAL Chi-restraints excluded: chain d residue 1026 LEU Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1119 THR Chi-restraints excluded: chain d residue 1135 LEU Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 247 LEU Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 267 LYS Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 322 VAL Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 359 LEU Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 492 THR Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 601 ASN Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 611 SER Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 709 ILE Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 802 LEU Chi-restraints excluded: chain e residue 811 LEU Chi-restraints excluded: chain e residue 814 LEU Chi-restraints excluded: chain e residue 841 ASP Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 934 LEU Chi-restraints excluded: chain e residue 948 TYR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1066 VAL Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1239 ASP Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Chi-restraints excluded: chain e residue 1264 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1656 optimal weight: 10.0000 chunk 1260 optimal weight: 3.9990 chunk 870 optimal weight: 5.9990 chunk 185 optimal weight: 0.8980 chunk 800 optimal weight: 6.9990 chunk 1125 optimal weight: 8.9990 chunk 1682 optimal weight: 0.0060 chunk 1781 optimal weight: 0.8980 chunk 879 optimal weight: 20.0000 chunk 1594 optimal weight: 10.0000 chunk 480 optimal weight: 10.0000 overall best weight: 2.3600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 119 GLN 2 95 HIS ** 2 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 63 GLN ** 4 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 544 GLN ** A 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 340 ASN ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 527 ASN C 763 ASN ** C1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 569 GLN ** D1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1033 HIS ** D1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 GLN ** E 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1233 ASN H 112 ASN H 160 HIS ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 310 ASN ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 492 HIS I 604 HIS ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 174 GLN ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 281 GLN J 419 GLN ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 180 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 944 GLN R 22 GLN ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 535 GLN R 550 ASN R 552 HIS R 554 ASN ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1018 GLN ** R1208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 584 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 390 ASN a 502 ASN ** b 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 667 GLN b 710 HIS b 929 GLN ** b1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 219 HIS ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1124 GLN ** c1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 184 HIS ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 710 HIS ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1255 ASN ** e1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e1226 HIS Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8049 moved from start: 0.4431 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 149806 Z= 0.214 Angle : 0.644 14.049 204646 Z= 0.321 Chirality : 0.045 0.323 23179 Planarity : 0.005 0.076 26460 Dihedral : 5.383 60.113 20442 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.44 % Favored : 93.53 % Rotamer: Outliers : 4.28 % Allowed : 17.52 % Favored : 78.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -1.49 (0.06), residues: 18445 helix: 0.67 (0.07), residues: 6573 sheet: -1.43 (0.11), residues: 1995 loop : -2.14 (0.06), residues: 9877 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP U 350 HIS 0.011 0.001 HIS C 199 PHE 0.039 0.001 PHE K 716 TYR 0.031 0.001 TYR K 101 ARG 0.017 0.000 ARG B 720 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3963 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 693 poor density : 3270 time to evaluate : 12.352 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 94 GLU cc_start: 0.5545 (tp30) cc_final: 0.5228 (tp30) REVERT: 1 97 GLU cc_start: 0.7311 (tm-30) cc_final: 0.7070 (tm-30) REVERT: 2 131 ASN cc_start: 0.9069 (m-40) cc_final: 0.8404 (m-40) REVERT: 2 159 SER cc_start: 0.9339 (t) cc_final: 0.8971 (p) REVERT: 3 64 LYS cc_start: 0.7824 (ptpp) cc_final: 0.7580 (ptpp) REVERT: 3 94 GLU cc_start: 0.6271 (mm-30) cc_final: 0.6032 (mm-30) REVERT: 3 99 ARG cc_start: 0.8744 (mtp85) cc_final: 0.8298 (mtp85) REVERT: 3 101 GLU cc_start: 0.8404 (mt-10) cc_final: 0.8133 (tt0) REVERT: 3 103 ASP cc_start: 0.9091 (m-30) cc_final: 0.8697 (m-30) REVERT: 3 128 ASN cc_start: 0.8722 (t0) cc_final: 0.8471 (t0) REVERT: 3 132 GLU cc_start: 0.8365 (tt0) cc_final: 0.7996 (tp30) REVERT: 3 134 SER cc_start: 0.8915 (t) cc_final: 0.8517 (t) REVERT: 3 142 GLU cc_start: 0.8619 (mm-30) cc_final: 0.8396 (mm-30) REVERT: 4 4 ILE cc_start: 0.9562 (mt) cc_final: 0.9144 (tt) REVERT: 4 53 TYR cc_start: 0.8766 (t80) cc_final: 0.8376 (t80) REVERT: 4 73 MET cc_start: 0.8684 (pmm) cc_final: 0.7465 (ptp) REVERT: 4 77 ASP cc_start: 0.8753 (t0) cc_final: 0.8138 (t0) REVERT: 4 80 THR cc_start: 0.9064 (m) cc_final: 0.8678 (p) REVERT: 4 117 LYS cc_start: 0.8442 (ptpp) cc_final: 0.7907 (mttm) REVERT: 4 119 GLN cc_start: 0.8730 (mt0) cc_final: 0.8118 (mt0) REVERT: 4 150 MET cc_start: 0.8358 (tpp) cc_final: 0.8012 (tpp) REVERT: 4 154 ILE cc_start: 0.8963 (mt) cc_final: 0.8571 (mt) REVERT: 5 131 ASN cc_start: 0.9446 (m-40) cc_final: 0.8764 (m110) REVERT: 5 150 MET cc_start: 0.8525 (ttm) cc_final: 0.8253 (tpp) REVERT: 5 156 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7456 (mt-10) REVERT: 5 159 SER cc_start: 0.9148 (t) cc_final: 0.8715 (p) REVERT: A 228 GLN cc_start: 0.8835 (mm-40) cc_final: 0.8571 (mt0) REVERT: A 254 ARG cc_start: 0.8536 (mmm-85) cc_final: 0.7676 (mmm-85) REVERT: A 315 ASP cc_start: 0.9140 (t70) cc_final: 0.8871 (t0) REVERT: A 324 MET cc_start: 0.8251 (ttm) cc_final: 0.8035 (ttp) REVERT: A 329 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8417 (mp0) REVERT: A 413 THR cc_start: 0.7843 (OUTLIER) cc_final: 0.7566 (t) REVERT: A 502 ASN cc_start: 0.8393 (t0) cc_final: 0.7891 (t0) REVERT: A 605 THR cc_start: 0.9138 (m) cc_final: 0.8757 (p) REVERT: A 611 SER cc_start: 0.9033 (m) cc_final: 0.8760 (p) REVERT: A 659 PHE cc_start: 0.8934 (m-10) cc_final: 0.8593 (m-10) REVERT: A 709 ILE cc_start: 0.9409 (mm) cc_final: 0.9208 (mm) REVERT: A 890 LYS cc_start: 0.9169 (mtpp) cc_final: 0.8902 (mtpp) REVERT: A 1029 GLU cc_start: 0.8825 (tm-30) cc_final: 0.8566 (tm-30) REVERT: A 1033 HIS cc_start: 0.8995 (OUTLIER) cc_final: 0.8429 (t-90) REVERT: A 1082 ARG cc_start: 0.8826 (mtt90) cc_final: 0.7266 (ptt180) REVERT: A 1093 MET cc_start: 0.3370 (tpt) cc_final: 0.2497 (tpt) REVERT: A 1097 GLU cc_start: 0.8657 (tt0) cc_final: 0.8292 (tp30) REVERT: A 1101 MET cc_start: 0.3052 (mpp) cc_final: 0.2429 (ptp) REVERT: A 1135 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8879 (pt) REVERT: A 1140 GLU cc_start: 0.8696 (pt0) cc_final: 0.8440 (mt-10) REVERT: A 1230 GLU cc_start: 0.8828 (pt0) cc_final: 0.8607 (mp0) REVERT: A 1233 ASN cc_start: 0.8762 (t0) cc_final: 0.8358 (t0) REVERT: B 243 LYS cc_start: 0.8129 (ptpp) cc_final: 0.7765 (ptpp) REVERT: B 246 GLN cc_start: 0.9233 (tm-30) cc_final: 0.8669 (tt0) REVERT: B 361 MET cc_start: 0.9040 (tmm) cc_final: 0.8718 (tmm) REVERT: B 406 MET cc_start: 0.9040 (mtm) cc_final: 0.8212 (ptp) REVERT: B 550 GLN cc_start: 0.8312 (pt0) cc_final: 0.7866 (pm20) REVERT: B 625 ASN cc_start: 0.8726 (m110) cc_final: 0.8289 (m110) REVERT: B 641 ASP cc_start: 0.8622 (t0) cc_final: 0.8360 (t0) REVERT: B 650 MET cc_start: 0.8648 (mmt) cc_final: 0.8168 (mmt) REVERT: B 676 SER cc_start: 0.8677 (t) cc_final: 0.8310 (t) REVERT: B 791 SER cc_start: 0.8096 (m) cc_final: 0.7404 (t) REVERT: B 906 TYR cc_start: 0.9241 (t80) cc_final: 0.9026 (t80) REVERT: B 967 GLU cc_start: 0.7265 (OUTLIER) cc_final: 0.6912 (pm20) REVERT: B 1029 GLU cc_start: 0.8125 (tm-30) cc_final: 0.7785 (tm-30) REVERT: B 1033 HIS cc_start: 0.8308 (OUTLIER) cc_final: 0.7923 (t-90) REVERT: B 1080 ASP cc_start: 0.8130 (p0) cc_final: 0.7621 (p0) REVERT: B 1140 GLU cc_start: 0.7395 (tp30) cc_final: 0.6955 (tp30) REVERT: B 1230 GLU cc_start: 0.8074 (mp0) cc_final: 0.7656 (mp0) REVERT: B 1263 GLU cc_start: 0.7199 (tm-30) cc_final: 0.6948 (tm-30) REVERT: C 323 ILE cc_start: 0.8951 (pt) cc_final: 0.8503 (mt) REVERT: C 398 ASP cc_start: 0.8102 (t0) cc_final: 0.7549 (t0) REVERT: C 455 ASP cc_start: 0.7718 (t0) cc_final: 0.7243 (t0) REVERT: C 537 GLN cc_start: 0.8603 (tp40) cc_final: 0.8355 (tp40) REVERT: C 550 GLN cc_start: 0.8932 (pm20) cc_final: 0.8572 (pm20) REVERT: C 641 ASP cc_start: 0.9384 (t0) cc_final: 0.9006 (t0) REVERT: C 676 SER cc_start: 0.9316 (t) cc_final: 0.9102 (p) REVERT: C 684 TRP cc_start: 0.7912 (m-10) cc_final: 0.7673 (m-10) REVERT: C 807 THR cc_start: 0.9352 (m) cc_final: 0.9080 (p) REVERT: C 890 LYS cc_start: 0.9170 (tmmt) cc_final: 0.8702 (tmmt) REVERT: C 896 VAL cc_start: 0.8968 (t) cc_final: 0.8741 (m) REVERT: C 978 ASP cc_start: 0.8962 (t70) cc_final: 0.8487 (t0) REVERT: C 994 MET cc_start: 0.7908 (mtp) cc_final: 0.7109 (ttm) REVERT: C 1014 GLU cc_start: 0.4969 (mm-30) cc_final: 0.3791 (mm-30) REVERT: C 1022 ASP cc_start: 0.9155 (t70) cc_final: 0.8931 (t0) REVERT: C 1029 GLU cc_start: 0.8832 (tm-30) cc_final: 0.8542 (tm-30) REVERT: C 1141 MET cc_start: 0.8770 (mtm) cc_final: 0.8494 (mtm) REVERT: C 1239 ASP cc_start: 0.8827 (m-30) cc_final: 0.8491 (p0) REVERT: C 1248 PRO cc_start: 0.9171 (Cg_exo) cc_final: 0.8835 (Cg_endo) REVERT: D 347 ARG cc_start: 0.8957 (OUTLIER) cc_final: 0.8412 (mtp85) REVERT: D 364 GLU cc_start: 0.9158 (mm-30) cc_final: 0.8346 (mm-30) REVERT: D 439 MET cc_start: 0.8796 (mmm) cc_final: 0.8593 (mmm) REVERT: D 449 ASP cc_start: 0.8494 (m-30) cc_final: 0.8054 (m-30) REVERT: D 513 GLU cc_start: 0.8799 (mm-30) cc_final: 0.8270 (mm-30) REVERT: D 525 ILE cc_start: 0.9220 (OUTLIER) cc_final: 0.8972 (tp) REVERT: D 538 ASP cc_start: 0.8784 (m-30) cc_final: 0.8443 (m-30) REVERT: D 634 LEU cc_start: 0.8250 (mm) cc_final: 0.8013 (mm) REVERT: D 689 MET cc_start: 0.8910 (tpp) cc_final: 0.8515 (tpp) REVERT: D 720 ARG cc_start: 0.7773 (tmm160) cc_final: 0.7232 (tmm160) REVERT: D 846 MET cc_start: 0.8912 (ppp) cc_final: 0.8573 (tmm) REVERT: D 878 ASP cc_start: 0.7573 (t0) cc_final: 0.7234 (t0) REVERT: D 906 TYR cc_start: 0.9139 (t80) cc_final: 0.8755 (t80) REVERT: D 967 GLU cc_start: 0.8498 (tp30) cc_final: 0.8088 (tp30) REVERT: D 978 ASP cc_start: 0.8886 (t70) cc_final: 0.8679 (t70) REVERT: D 1014 GLU cc_start: 0.6084 (mm-30) cc_final: 0.5795 (mm-30) REVERT: D 1022 ASP cc_start: 0.8791 (t0) cc_final: 0.8268 (t0) REVERT: D 1080 ASP cc_start: 0.8026 (t0) cc_final: 0.7660 (t70) REVERT: D 1120 ARG cc_start: 0.8563 (tmm-80) cc_final: 0.8358 (ttp80) REVERT: D 1169 GLU cc_start: 0.8708 (tp30) cc_final: 0.7512 (tp30) REVERT: D 1246 GLN cc_start: 0.7953 (OUTLIER) cc_final: 0.7678 (mp10) REVERT: E 302 SER cc_start: 0.9306 (m) cc_final: 0.8808 (p) REVERT: E 319 ASP cc_start: 0.8795 (t0) cc_final: 0.8319 (t0) REVERT: E 364 GLU cc_start: 0.9083 (tp30) cc_final: 0.8870 (tp30) REVERT: E 375 HIS cc_start: 0.9138 (OUTLIER) cc_final: 0.8159 (p90) REVERT: E 435 ASP cc_start: 0.8338 (t0) cc_final: 0.7976 (t0) REVERT: E 444 MET cc_start: 0.8749 (mmt) cc_final: 0.8518 (mmt) REVERT: E 533 GLN cc_start: 0.8948 (tp40) cc_final: 0.8288 (tp40) REVERT: E 551 ILE cc_start: 0.8476 (mt) cc_final: 0.8200 (tp) REVERT: E 650 MET cc_start: 0.9144 (mpp) cc_final: 0.8906 (mmt) REVERT: E 676 SER cc_start: 0.9471 (p) cc_final: 0.9148 (p) REVERT: E 709 ILE cc_start: 0.8860 (mt) cc_final: 0.8605 (mt) REVERT: E 780 ARG cc_start: 0.8412 (mmp80) cc_final: 0.8102 (mmp80) REVERT: E 781 TYR cc_start: 0.7822 (m-10) cc_final: 0.7516 (m-10) REVERT: E 793 MET cc_start: 0.9150 (tpp) cc_final: 0.8885 (tpp) REVERT: E 812 GLN cc_start: 0.9066 (OUTLIER) cc_final: 0.8211 (tm-30) REVERT: E 894 ASP cc_start: 0.8055 (t0) cc_final: 0.7636 (p0) REVERT: E 906 TYR cc_start: 0.8758 (t80) cc_final: 0.8138 (t80) REVERT: E 926 GLU cc_start: 0.8934 (tp30) cc_final: 0.8643 (tp30) REVERT: E 978 ASP cc_start: 0.8461 (t0) cc_final: 0.8048 (t0) REVERT: E 983 LEU cc_start: 0.8668 (OUTLIER) cc_final: 0.8422 (tt) REVERT: E 985 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7963 (mm-30) REVERT: E 1023 CYS cc_start: 0.9408 (m) cc_final: 0.8852 (m) REVERT: E 1100 MET cc_start: 0.8878 (tpp) cc_final: 0.8663 (tpp) REVERT: E 1181 MET cc_start: 0.9034 (ttp) cc_final: 0.8590 (ttm) REVERT: E 1203 GLU cc_start: 0.6446 (tp30) cc_final: 0.6132 (tp30) REVERT: H 55 VAL cc_start: 0.7741 (m) cc_final: 0.7536 (p) REVERT: H 69 ASP cc_start: 0.6593 (t0) cc_final: 0.6081 (t70) REVERT: H 130 TYR cc_start: 0.6761 (t80) cc_final: 0.6433 (t80) REVERT: H 155 GLN cc_start: 0.8030 (pm20) cc_final: 0.7373 (tp40) REVERT: H 175 MET cc_start: 0.4715 (mmm) cc_final: 0.4368 (mmm) REVERT: H 183 ASP cc_start: 0.7743 (t70) cc_final: 0.7117 (t0) REVERT: H 200 TYR cc_start: 0.7354 (m-80) cc_final: 0.6656 (m-80) REVERT: H 258 GLU cc_start: 0.7757 (tp30) cc_final: 0.7515 (tt0) REVERT: H 271 ARG cc_start: 0.8493 (mmm-85) cc_final: 0.7470 (mmp80) REVERT: H 274 GLN cc_start: 0.8938 (mt0) cc_final: 0.8455 (mp10) REVERT: H 278 ARG cc_start: 0.4998 (mtm180) cc_final: 0.4290 (ttp-110) REVERT: H 366 GLN cc_start: 0.8244 (mm-40) cc_final: 0.7911 (mm-40) REVERT: H 379 MET cc_start: 0.7951 (mpp) cc_final: 0.6567 (mtm) REVERT: H 409 GLU cc_start: 0.7525 (mm-30) cc_final: 0.7222 (mt-10) REVERT: H 416 GLN cc_start: 0.8453 (OUTLIER) cc_final: 0.8228 (mp10) REVERT: H 464 ASP cc_start: 0.8857 (OUTLIER) cc_final: 0.8596 (p0) REVERT: H 614 MET cc_start: 0.7589 (mmm) cc_final: 0.7042 (mmt) REVERT: H 718 ASN cc_start: 0.8929 (m110) cc_final: 0.7985 (p0) REVERT: H 719 MET cc_start: 0.5597 (pp-130) cc_final: 0.4836 (ppp) REVERT: H 731 CYS cc_start: 0.8712 (m) cc_final: 0.8321 (m) REVERT: H 799 ASN cc_start: 0.8588 (m-40) cc_final: 0.8105 (p0) REVERT: H 833 GLU cc_start: 0.9071 (pm20) cc_final: 0.7831 (tm-30) REVERT: H 899 LYS cc_start: 0.7923 (mttt) cc_final: 0.7332 (tptt) REVERT: H 901 MET cc_start: 0.8200 (ptm) cc_final: 0.7981 (tpp) REVERT: H 993 LEU cc_start: 0.7917 (mt) cc_final: 0.7569 (tp) REVERT: H 997 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8375 (mp0) REVERT: H 1016 MET cc_start: 0.7972 (OUTLIER) cc_final: 0.7204 (pmm) REVERT: I 43 TRP cc_start: 0.7691 (p-90) cc_final: 0.6820 (p90) REVERT: I 48 ASN cc_start: 0.7517 (t0) cc_final: 0.7283 (t0) REVERT: I 237 THR cc_start: 0.7626 (t) cc_final: 0.7202 (p) REVERT: I 241 MET cc_start: 0.6769 (ttt) cc_final: 0.6519 (ttt) REVERT: I 247 HIS cc_start: 0.8407 (m90) cc_final: 0.8155 (m90) REVERT: I 258 GLU cc_start: 0.6951 (tp30) cc_final: 0.6628 (tt0) REVERT: I 389 ASP cc_start: 0.8618 (p0) cc_final: 0.8349 (m-30) REVERT: I 409 GLU cc_start: 0.8703 (mm-30) cc_final: 0.8182 (mp0) REVERT: I 417 LEU cc_start: 0.8226 (mt) cc_final: 0.7993 (mt) REVERT: I 425 ASP cc_start: 0.7452 (t0) cc_final: 0.6789 (m-30) REVERT: I 507 ARG cc_start: 0.7264 (mpp-170) cc_final: 0.7003 (mpp80) REVERT: I 525 ASP cc_start: 0.8077 (p0) cc_final: 0.7464 (p0) REVERT: I 632 LEU cc_start: 0.9222 (mp) cc_final: 0.8815 (mp) REVERT: I 656 PHE cc_start: 0.7738 (m-80) cc_final: 0.7405 (m-80) REVERT: I 719 MET cc_start: 0.7581 (ppp) cc_final: 0.6980 (ppp) REVERT: I 809 MET cc_start: 0.7848 (mmm) cc_final: 0.7621 (mmm) REVERT: I 828 LEU cc_start: 0.7589 (mm) cc_final: 0.6623 (tp) REVERT: I 838 GLU cc_start: 0.8400 (pt0) cc_final: 0.8194 (pm20) REVERT: I 882 ARG cc_start: 0.8163 (pmt-80) cc_final: 0.7659 (mmt90) REVERT: I 931 ASP cc_start: 0.7495 (t0) cc_final: 0.6209 (p0) REVERT: I 946 ASN cc_start: 0.8429 (m-40) cc_final: 0.7642 (t0) REVERT: I 1019 MET cc_start: 0.8620 (ptt) cc_final: 0.8287 (ptp) REVERT: J 8 ARG cc_start: 0.8461 (ptm-80) cc_final: 0.7940 (ptt90) REVERT: J 23 ARG cc_start: 0.8060 (ptt-90) cc_final: 0.6691 (ttp-170) REVERT: J 195 TYR cc_start: 0.7592 (p90) cc_final: 0.7070 (p90) REVERT: J 247 HIS cc_start: 0.8740 (m-70) cc_final: 0.8125 (m90) REVERT: J 250 ASN cc_start: 0.5162 (OUTLIER) cc_final: 0.4631 (p0) REVERT: J 291 TYR cc_start: 0.7470 (t80) cc_final: 0.7046 (t80) REVERT: J 337 ASP cc_start: 0.6651 (t0) cc_final: 0.6365 (m-30) REVERT: J 348 GLU cc_start: 0.8295 (mp0) cc_final: 0.8048 (mp0) REVERT: J 409 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8382 (tp30) REVERT: J 413 MET cc_start: 0.7868 (tpt) cc_final: 0.7510 (tpt) REVERT: J 414 VAL cc_start: 0.8355 (p) cc_final: 0.8131 (m) REVERT: J 440 ASP cc_start: 0.7977 (t0) cc_final: 0.7428 (m-30) REVERT: J 665 THR cc_start: 0.7862 (p) cc_final: 0.7626 (p) REVERT: J 684 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8500 (tt) REVERT: J 719 MET cc_start: 0.7405 (pp-130) cc_final: 0.6914 (ppp) REVERT: J 745 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7445 (tp30) REVERT: J 781 GLU cc_start: 0.7967 (tp30) cc_final: 0.7363 (tp30) REVERT: J 889 MET cc_start: 0.7100 (mmm) cc_final: 0.6830 (mmm) REVERT: J 970 CYS cc_start: 0.9015 (t) cc_final: 0.7898 (p) REVERT: J 997 GLU cc_start: 0.9285 (mt-10) cc_final: 0.8971 (mp0) REVERT: K 8 ARG cc_start: 0.7236 (ptt90) cc_final: 0.6867 (ptt90) REVERT: K 23 ARG cc_start: 0.7653 (ptt-90) cc_final: 0.6643 (ttp-170) REVERT: K 24 HIS cc_start: 0.6418 (m-70) cc_final: 0.5485 (m-70) REVERT: K 156 PHE cc_start: 0.5281 (m-10) cc_final: 0.4698 (m-10) REVERT: K 160 HIS cc_start: 0.6722 (m-70) cc_final: 0.6322 (m170) REVERT: K 187 LEU cc_start: 0.7120 (OUTLIER) cc_final: 0.6849 (tp) REVERT: K 202 ASP cc_start: 0.8402 (t0) cc_final: 0.8069 (t0) REVERT: K 217 SER cc_start: 0.8056 (p) cc_final: 0.7856 (p) REVERT: K 222 VAL cc_start: 0.5387 (OUTLIER) cc_final: 0.4809 (t) REVERT: K 224 TYR cc_start: 0.8142 (m-80) cc_final: 0.7441 (t80) REVERT: K 247 HIS cc_start: 0.7930 (m90) cc_final: 0.7290 (m90) REVERT: K 269 ARG cc_start: 0.8588 (mmt90) cc_final: 0.8213 (mmp80) REVERT: K 325 ARG cc_start: 0.8631 (ttt-90) cc_final: 0.8161 (ttm-80) REVERT: K 349 ARG cc_start: 0.0530 (mtt180) cc_final: -0.1328 (ttm170) REVERT: K 411 ASP cc_start: 0.8991 (t0) cc_final: 0.8496 (m-30) REVERT: K 417 LEU cc_start: 0.8874 (mm) cc_final: 0.8454 (tp) REVERT: K 425 ASP cc_start: 0.8364 (t0) cc_final: 0.8032 (m-30) REVERT: K 433 GLU cc_start: 0.7992 (mm-30) cc_final: 0.6719 (pm20) REVERT: K 486 ASP cc_start: 0.9197 (m-30) cc_final: 0.8783 (m-30) REVERT: K 612 PHE cc_start: 0.8202 (p90) cc_final: 0.7932 (p90) REVERT: K 631 ILE cc_start: 0.8615 (mm) cc_final: 0.8236 (pt) REVERT: K 719 MET cc_start: 0.6991 (pp-130) cc_final: 0.6305 (ppp) REVERT: K 992 LYS cc_start: 0.7490 (ptmt) cc_final: 0.7287 (pttm) REVERT: K 1010 GLU cc_start: 0.9063 (mt-10) cc_final: 0.8728 (pt0) REVERT: K 1016 MET cc_start: 0.8425 (mtm) cc_final: 0.7904 (mtp) REVERT: K 1019 MET cc_start: 0.6786 (pmm) cc_final: 0.6354 (pmm) REVERT: L 8 ARG cc_start: 0.8066 (ppt90) cc_final: 0.7780 (ptm-80) REVERT: L 18 ILE cc_start: 0.8803 (tp) cc_final: 0.8551 (pt) REVERT: L 21 ARG cc_start: 0.8076 (ptp-170) cc_final: 0.7723 (ptt-90) REVERT: L 23 ARG cc_start: 0.8259 (ptt-90) cc_final: 0.6905 (ptm-80) REVERT: L 84 GLN cc_start: 0.7434 (mt0) cc_final: 0.7106 (mt0) REVERT: L 200 TYR cc_start: 0.8101 (m-80) cc_final: 0.7449 (m-80) REVERT: L 247 HIS cc_start: 0.8216 (m90) cc_final: 0.7933 (m90) REVERT: L 274 GLN cc_start: 0.8743 (mt0) cc_final: 0.8262 (pm20) REVERT: L 318 ILE cc_start: 0.9193 (OUTLIER) cc_final: 0.8961 (mt) REVERT: L 337 ASP cc_start: 0.6617 (t0) cc_final: 0.6320 (t0) REVERT: L 347 GLN cc_start: 0.7551 (mm-40) cc_final: 0.6726 (mp10) REVERT: L 349 ARG cc_start: -0.0342 (mtt180) cc_final: -0.1283 (mtt-85) REVERT: L 417 LEU cc_start: 0.8655 (mt) cc_final: 0.8416 (mt) REVERT: L 419 GLN cc_start: 0.8459 (tm-30) cc_final: 0.7700 (tm-30) REVERT: L 495 GLN cc_start: 0.8132 (mm-40) cc_final: 0.7827 (tt0) REVERT: L 497 ILE cc_start: 0.7454 (pt) cc_final: 0.7078 (mp) REVERT: L 525 ASP cc_start: 0.8386 (p0) cc_final: 0.8093 (p0) REVERT: L 650 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7736 (tt0) REVERT: L 708 ILE cc_start: 0.7522 (pt) cc_final: 0.7086 (pt) REVERT: L 719 MET cc_start: 0.6867 (ptt) cc_final: 0.6661 (ptt) REVERT: L 738 ARG cc_start: 0.7357 (OUTLIER) cc_final: 0.6947 (tmt-80) REVERT: L 746 SER cc_start: 0.8466 (t) cc_final: 0.8195 (p) REVERT: L 823 ASP cc_start: 0.7077 (t0) cc_final: 0.6706 (m-30) REVERT: L 956 ARG cc_start: 0.8359 (mtp180) cc_final: 0.7985 (mtt-85) REVERT: L 989 ARG cc_start: 0.8412 (mtp-110) cc_final: 0.8146 (mtp-110) REVERT: L 997 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8306 (mm-30) REVERT: R 25 ASP cc_start: 0.8689 (m-30) cc_final: 0.8073 (t0) REVERT: R 37 PHE cc_start: 0.8908 (OUTLIER) cc_final: 0.8245 (m-80) REVERT: R 56 MET cc_start: 0.7848 (mtm) cc_final: 0.6827 (mmm) REVERT: R 90 ASP cc_start: 0.8592 (t0) cc_final: 0.7909 (t0) REVERT: R 167 LEU cc_start: 0.8117 (tp) cc_final: 0.7508 (tp) REVERT: R 192 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7977 (mm-30) REVERT: R 272 LYS cc_start: 0.9199 (mmmt) cc_final: 0.8853 (mmmm) REVERT: R 330 LYS cc_start: 0.8575 (ptmm) cc_final: 0.8194 (tptt) REVERT: R 387 GLN cc_start: 0.8653 (tm-30) cc_final: 0.7998 (tm-30) REVERT: R 388 GLU cc_start: 0.8517 (pt0) cc_final: 0.8295 (pt0) REVERT: R 396 LYS cc_start: 0.8930 (mttt) cc_final: 0.8676 (mttp) REVERT: R 552 HIS cc_start: 0.8113 (OUTLIER) cc_final: 0.7907 (m170) REVERT: R 556 SER cc_start: 0.7726 (m) cc_final: 0.7283 (t) REVERT: R 620 MET cc_start: 0.5338 (ptt) cc_final: 0.4983 (ptt) REVERT: R 679 THR cc_start: 0.9170 (p) cc_final: 0.8818 (t) REVERT: R 690 GLU cc_start: 0.8433 (tp30) cc_final: 0.8209 (tp30) REVERT: R 704 THR cc_start: 0.8480 (m) cc_final: 0.8216 (p) REVERT: R 713 ASP cc_start: 0.8435 (t70) cc_final: 0.8085 (t70) REVERT: R 715 ASP cc_start: 0.9178 (m-30) cc_final: 0.8866 (m-30) REVERT: R 756 MET cc_start: 0.9254 (ttp) cc_final: 0.9031 (ttp) REVERT: R 766 GLU cc_start: 0.9083 (pp20) cc_final: 0.8541 (pt0) REVERT: R 776 ASP cc_start: 0.7709 (p0) cc_final: 0.6897 (p0) REVERT: R 780 GLU cc_start: 0.8860 (tt0) cc_final: 0.8068 (tt0) REVERT: R 786 PHE cc_start: 0.9179 (m-80) cc_final: 0.8951 (m-80) REVERT: R 829 VAL cc_start: 0.8445 (t) cc_final: 0.8215 (t) REVERT: R 886 TRP cc_start: 0.7798 (m100) cc_final: 0.7101 (m100) REVERT: R 968 GLU cc_start: 0.8863 (mm-30) cc_final: 0.8396 (mm-30) REVERT: R 995 TRP cc_start: 0.9017 (t-100) cc_final: 0.8681 (t-100) REVERT: R 1014 HIS cc_start: 0.8647 (t-90) cc_final: 0.8391 (t-170) REVERT: R 1040 ARG cc_start: 0.7953 (ttp-110) cc_final: 0.7730 (ttp-110) REVERT: R 1063 MET cc_start: 0.8195 (mpp) cc_final: 0.7982 (mpp) REVERT: R 1111 PHE cc_start: 0.7425 (t80) cc_final: 0.6917 (t80) REVERT: R 1124 ILE cc_start: 0.8833 (mt) cc_final: 0.8564 (mt) REVERT: R 1125 ASP cc_start: 0.8764 (m-30) cc_final: 0.8050 (p0) REVERT: R 1147 MET cc_start: 0.8294 (mmt) cc_final: 0.7992 (mmt) REVERT: R 1200 LEU cc_start: 0.8746 (tp) cc_final: 0.8507 (tt) REVERT: U 61 ASP cc_start: 0.7958 (m-30) cc_final: 0.7729 (m-30) REVERT: U 142 MET cc_start: 0.9054 (tpt) cc_final: 0.8713 (tpp) REVERT: U 330 LEU cc_start: 0.8351 (mm) cc_final: 0.8064 (mm) REVERT: U 334 GLU cc_start: 0.7099 (OUTLIER) cc_final: 0.6824 (mm-30) REVERT: U 362 THR cc_start: 0.8017 (m) cc_final: 0.7707 (p) REVERT: U 439 ARG cc_start: 0.8654 (tpt90) cc_final: 0.8243 (tpt90) REVERT: U 453 GLU cc_start: 0.8492 (pm20) cc_final: 0.8175 (mt-10) REVERT: U 474 ASP cc_start: 0.7912 (p0) cc_final: 0.7646 (t70) REVERT: U 490 ASP cc_start: 0.7932 (OUTLIER) cc_final: 0.7718 (p0) REVERT: U 542 HIS cc_start: 0.6666 (m-70) cc_final: 0.6307 (m170) REVERT: U 553 GLU cc_start: 0.9124 (mp0) cc_final: 0.8696 (mp0) REVERT: U 584 GLN cc_start: 0.7855 (mm-40) cc_final: 0.7086 (mm-40) REVERT: U 599 TRP cc_start: 0.9090 (m100) cc_final: 0.8330 (m100) REVERT: U 666 GLN cc_start: 0.8889 (tp40) cc_final: 0.8548 (tp40) REVERT: U 695 LYS cc_start: 0.9194 (tptt) cc_final: 0.8974 (tttt) REVERT: a 263 CYS cc_start: 0.8542 (t) cc_final: 0.7976 (t) REVERT: a 298 GLU cc_start: 0.8157 (pm20) cc_final: 0.7923 (pm20) REVERT: a 320 SER cc_start: 0.8623 (m) cc_final: 0.8385 (p) REVERT: a 324 MET cc_start: 0.7717 (ppp) cc_final: 0.7017 (ppp) REVERT: a 394 LEU cc_start: 0.9458 (mm) cc_final: 0.9144 (mm) REVERT: a 401 LYS cc_start: 0.9052 (ttpt) cc_final: 0.8843 (ttpp) REVERT: a 538 ASP cc_start: 0.8543 (m-30) cc_final: 0.8131 (m-30) REVERT: a 550 GLN cc_start: 0.8815 (pm20) cc_final: 0.8248 (pm20) REVERT: a 572 SER cc_start: 0.8071 (t) cc_final: 0.7751 (p) REVERT: a 609 ASP cc_start: 0.8793 (t0) cc_final: 0.8502 (t0) REVERT: a 628 ASP cc_start: 0.8765 (t0) cc_final: 0.8332 (t0) REVERT: a 709 ILE cc_start: 0.9186 (mm) cc_final: 0.8920 (mm) REVERT: a 770 GLU cc_start: 0.8452 (tp30) cc_final: 0.8101 (mm-30) REVERT: a 806 MET cc_start: 0.9396 (OUTLIER) cc_final: 0.9186 (mmt) REVERT: a 825 MET cc_start: 0.9141 (mmt) cc_final: 0.8859 (mmm) REVERT: a 991 ASP cc_start: 0.8538 (t0) cc_final: 0.8258 (t0) REVERT: a 1163 THR cc_start: 0.9358 (m) cc_final: 0.9135 (p) REVERT: b 236 SER cc_start: 0.9284 (m) cc_final: 0.8791 (p) REVERT: b 251 ASP cc_start: 0.7815 (t0) cc_final: 0.7440 (t0) REVERT: b 268 ILE cc_start: 0.9122 (mm) cc_final: 0.8914 (mm) REVERT: b 290 TYR cc_start: 0.8310 (m-10) cc_final: 0.8065 (m-80) REVERT: b 313 ASN cc_start: 0.9009 (m-40) cc_final: 0.8743 (m-40) REVERT: b 350 ASN cc_start: 0.9432 (t0) cc_final: 0.8689 (t0) REVERT: b 480 GLU cc_start: 0.8377 (pp20) cc_final: 0.7970 (pp20) REVERT: b 485 GLU cc_start: 0.8542 (tt0) cc_final: 0.8261 (tt0) REVERT: b 490 TYR cc_start: 0.8978 (m-10) cc_final: 0.8736 (m-80) REVERT: b 559 THR cc_start: 0.9267 (m) cc_final: 0.9044 (t) REVERT: b 619 SER cc_start: 0.9365 (t) cc_final: 0.9116 (p) REVERT: b 636 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8742 (mm) REVERT: b 641 ASP cc_start: 0.8586 (t70) cc_final: 0.8101 (t70) REVERT: b 655 MET cc_start: 0.9209 (mmm) cc_final: 0.8931 (mmm) REVERT: b 672 SER cc_start: 0.9317 (t) cc_final: 0.9080 (p) REVERT: b 978 ASP cc_start: 0.7994 (t70) cc_final: 0.7787 (t70) REVERT: b 981 ASP cc_start: 0.8305 (p0) cc_final: 0.7943 (p0) REVERT: b 1105 GLU cc_start: 0.8280 (mm-30) cc_final: 0.8038 (mm-30) REVERT: b 1134 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7938 (mm-30) REVERT: b 1203 GLU cc_start: 0.2821 (mm-30) cc_final: 0.2092 (mm-30) REVERT: b 1244 GLN cc_start: 0.9129 (pt0) cc_final: 0.8843 (pt0) REVERT: b 1263 GLU cc_start: 0.7345 (tm-30) cc_final: 0.7019 (tm-30) REVERT: c 272 VAL cc_start: 0.9276 (t) cc_final: 0.8954 (m) REVERT: c 353 MET cc_start: 0.8291 (mpp) cc_final: 0.8081 (mpp) REVERT: c 400 GLU cc_start: 0.8676 (mp0) cc_final: 0.7945 (tt0) REVERT: c 428 ARG cc_start: 0.8886 (mmt90) cc_final: 0.8625 (mtp85) REVERT: c 444 MET cc_start: 0.3317 (mpt) cc_final: 0.2769 (mmt) REVERT: c 664 MET cc_start: 0.7346 (OUTLIER) cc_final: 0.7122 (mtp) REVERT: c 777 ASP cc_start: 0.8985 (t0) cc_final: 0.8653 (m-30) REVERT: c 818 GLU cc_start: 0.8148 (mt-10) cc_final: 0.7712 (mt-10) REVERT: c 901 TYR cc_start: 0.8635 (m-80) cc_final: 0.8197 (m-80) REVERT: c 921 ASP cc_start: 0.9149 (m-30) cc_final: 0.8894 (m-30) REVERT: c 940 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8526 (mm-30) REVERT: c 948 TYR cc_start: 0.8001 (OUTLIER) cc_final: 0.7729 (t80) REVERT: c 994 MET cc_start: 0.8588 (ptt) cc_final: 0.8184 (ptt) REVERT: c 1199 ILE cc_start: 0.9208 (mp) cc_final: 0.8964 (mp) REVERT: c 1203 GLU cc_start: 0.8584 (pt0) cc_final: 0.7060 (tp30) REVERT: c 1262 TYR cc_start: 0.8978 (m-10) cc_final: 0.7241 (m-10) REVERT: d 195 ASP cc_start: 0.9033 (m-30) cc_final: 0.8709 (m-30) REVERT: d 243 LYS cc_start: 0.8900 (mmpt) cc_final: 0.8626 (mmpt) REVERT: d 298 GLU cc_start: 0.8121 (pm20) cc_final: 0.7851 (pm20) REVERT: d 336 LYS cc_start: 0.8406 (tptm) cc_final: 0.8189 (tttt) REVERT: d 364 GLU cc_start: 0.9051 (mm-30) cc_final: 0.8828 (mm-30) REVERT: d 447 TRP cc_start: 0.9308 (p-90) cc_final: 0.8662 (p-90) REVERT: d 466 MET cc_start: 0.8859 (tpp) cc_final: 0.8628 (tpp) REVERT: d 554 THR cc_start: 0.8869 (p) cc_final: 0.8169 (p) REVERT: d 558 ASN cc_start: 0.9088 (m-40) cc_final: 0.8784 (m110) REVERT: d 565 GLU cc_start: 0.8075 (tp30) cc_final: 0.7599 (mm-30) REVERT: d 587 ASP cc_start: 0.9209 (t0) cc_final: 0.8669 (t0) REVERT: d 738 VAL cc_start: 0.9385 (m) cc_final: 0.9077 (p) REVERT: d 1000 GLN cc_start: 0.8786 (pm20) cc_final: 0.8129 (pm20) REVERT: d 1087 MET cc_start: 0.5879 (ttt) cc_final: 0.5198 (tpt) REVERT: d 1169 GLU cc_start: 0.9188 (mm-30) cc_final: 0.8645 (mt-10) REVERT: d 1249 GLU cc_start: 0.8578 (pp20) cc_final: 0.8305 (pp20) REVERT: e 329 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8582 (mm-30) REVERT: e 438 GLN cc_start: 0.8888 (tp40) cc_final: 0.8593 (tp40) REVERT: e 480 GLU cc_start: 0.8213 (pp20) cc_final: 0.7555 (pp20) REVERT: e 513 GLU cc_start: 0.8322 (mp0) cc_final: 0.8009 (mp0) REVERT: e 624 GLU cc_start: 0.8617 (mp0) cc_final: 0.8022 (mp0) REVERT: e 628 ASP cc_start: 0.8787 (m-30) cc_final: 0.8135 (m-30) REVERT: e 641 ASP cc_start: 0.8034 (t0) cc_final: 0.7660 (t0) REVERT: e 689 MET cc_start: 0.8864 (tpp) cc_final: 0.8559 (mmm) REVERT: e 758 THR cc_start: 0.9249 (m) cc_final: 0.8915 (p) REVERT: e 878 ASP cc_start: 0.7666 (t0) cc_final: 0.7127 (t0) REVERT: e 926 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8325 (mm-30) REVERT: e 948 TYR cc_start: 0.8763 (OUTLIER) cc_final: 0.8196 (t80) REVERT: e 981 ASP cc_start: 0.8813 (t0) cc_final: 0.8396 (t70) REVERT: e 982 MET cc_start: 0.8811 (tmm) cc_final: 0.7878 (tmm) REVERT: e 985 GLU cc_start: 0.8575 (mt-10) cc_final: 0.8168 (mt-10) REVERT: e 994 MET cc_start: 0.9206 (ppp) cc_final: 0.8316 (ppp) REVERT: e 1029 GLU cc_start: 0.8799 (tt0) cc_final: 0.8227 (tm-30) REVERT: e 1087 MET cc_start: 0.9267 (mmm) cc_final: 0.9039 (mmm) REVERT: e 1100 MET cc_start: 0.4955 (ttt) cc_final: 0.4714 (tpt) REVERT: e 1127 ASP cc_start: 0.8991 (m-30) cc_final: 0.8744 (m-30) REVERT: e 1134 GLU cc_start: 0.8686 (mp0) cc_final: 0.8484 (mp0) REVERT: e 1168 GLU cc_start: 0.8291 (tp30) cc_final: 0.7477 (tp30) outliers start: 693 outliers final: 473 residues processed: 3696 average time/residue: 1.1734 time to fit residues: 7792.4261 Evaluate side-chains 3545 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 505 poor density : 3040 time to evaluate : 12.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 136 SER Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 67 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 93 ASN Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 158 THR Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 50 CYS Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 120 VAL Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain 5 residue 141 ASN Chi-restraints excluded: chain 5 residue 156 GLU Chi-restraints excluded: chain A residue 206 HIS Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 563 VAL Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 616 ASP Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 776 VAL Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 950 ASP Chi-restraints excluded: chain A residue 1033 HIS Chi-restraints excluded: chain A residue 1135 LEU Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1187 ASP Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1196 VAL Chi-restraints excluded: chain A residue 1225 LYS Chi-restraints excluded: chain A residue 1251 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 416 VAL Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 523 MET Chi-restraints excluded: chain B residue 532 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 555 ILE Chi-restraints excluded: chain B residue 603 VAL Chi-restraints excluded: chain B residue 638 LEU Chi-restraints excluded: chain B residue 727 PHE Chi-restraints excluded: chain B residue 752 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 967 GLU Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1033 HIS Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 304 ILE Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 540 SER Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 632 LEU Chi-restraints excluded: chain C residue 638 LEU Chi-restraints excluded: chain C residue 672 SER Chi-restraints excluded: chain C residue 701 ILE Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 875 LEU Chi-restraints excluded: chain C residue 905 ILE Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 1027 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 347 ARG Chi-restraints excluded: chain D residue 386 THR Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 577 ILE Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 639 THR Chi-restraints excluded: chain D residue 719 ILE Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 758 THR Chi-restraints excluded: chain D residue 770 GLU Chi-restraints excluded: chain D residue 792 SER Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 932 VAL Chi-restraints excluded: chain D residue 1076 ILE Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1135 LEU Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1246 GLN Chi-restraints excluded: chain D residue 1252 ASP Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 347 ARG Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 628 ASP Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 639 THR Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 811 LEU Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 819 LEU Chi-restraints excluded: chain E residue 833 VAL Chi-restraints excluded: chain E residue 886 LEU Chi-restraints excluded: chain E residue 887 LEU Chi-restraints excluded: chain E residue 899 VAL Chi-restraints excluded: chain E residue 903 ASP Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 983 LEU Chi-restraints excluded: chain E residue 987 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1102 VAL Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1199 ILE Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 28 HIS Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 164 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 240 GLN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 416 GLN Chi-restraints excluded: chain H residue 458 ASP Chi-restraints excluded: chain H residue 464 ASP Chi-restraints excluded: chain H residue 483 LEU Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 560 VAL Chi-restraints excluded: chain H residue 665 THR Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 807 LEU Chi-restraints excluded: chain H residue 826 LEU Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 1016 MET Chi-restraints excluded: chain I residue 3 ASN Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 301 LEU Chi-restraints excluded: chain I residue 304 LEU Chi-restraints excluded: chain I residue 310 ASN Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 438 TYR Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 615 LYS Chi-restraints excluded: chain I residue 645 VAL Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 836 ILE Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 945 THR Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 86 MET Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 240 GLN Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 279 LEU Chi-restraints excluded: chain J residue 285 LEU Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 676 ASP Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 745 GLU Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 830 THR Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 119 LEU Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 222 VAL Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 328 SER Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 562 LEU Chi-restraints excluded: chain K residue 581 VAL Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 718 ASN Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 828 LEU Chi-restraints excluded: chain K residue 933 ILE Chi-restraints excluded: chain K residue 965 SER Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain L residue 26 THR Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 101 TYR Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 166 VAL Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 309 THR Chi-restraints excluded: chain L residue 318 ILE Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 738 ARG Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 92 VAL Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 174 LYS Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 201 LEU Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 223 THR Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 382 THR Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 552 HIS Chi-restraints excluded: chain R residue 583 ASN Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 880 VAL Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain R residue 1129 LEU Chi-restraints excluded: chain R residue 1193 PHE Chi-restraints excluded: chain R residue 1199 LEU Chi-restraints excluded: chain U residue 6 VAL Chi-restraints excluded: chain U residue 59 VAL Chi-restraints excluded: chain U residue 63 LEU Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain U residue 250 SER Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 386 SER Chi-restraints excluded: chain U residue 412 VAL Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 490 ASP Chi-restraints excluded: chain U residue 529 HIS Chi-restraints excluded: chain U residue 533 GLU Chi-restraints excluded: chain U residue 543 LEU Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 576 TYR Chi-restraints excluded: chain U residue 595 LEU Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 684 LYS Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 359 LEU Chi-restraints excluded: chain a residue 372 LEU Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 422 PHE Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 520 ILE Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 665 ASP Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 806 MET Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 847 VAL Chi-restraints excluded: chain a residue 908 MET Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 987 LEU Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1033 HIS Chi-restraints excluded: chain a residue 1102 VAL Chi-restraints excluded: chain a residue 1114 LEU Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1257 VAL Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 359 LEU Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 721 TYR Chi-restraints excluded: chain b residue 729 SER Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 787 GLN Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 934 LEU Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 1053 THR Chi-restraints excluded: chain b residue 1055 LEU Chi-restraints excluded: chain b residue 1083 ILE Chi-restraints excluded: chain b residue 1112 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1178 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1268 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 219 HIS Chi-restraints excluded: chain c residue 513 GLU Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 664 MET Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 751 THR Chi-restraints excluded: chain c residue 850 THR Chi-restraints excluded: chain c residue 948 TYR Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1175 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 331 ASN Chi-restraints excluded: chain d residue 339 LEU Chi-restraints excluded: chain d residue 413 THR Chi-restraints excluded: chain d residue 530 THR Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 605 THR Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 846 MET Chi-restraints excluded: chain d residue 865 SER Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 932 VAL Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 1118 ASN Chi-restraints excluded: chain d residue 1135 LEU Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 267 LYS Chi-restraints excluded: chain e residue 268 ILE Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 322 VAL Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 359 LEU Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 393 SER Chi-restraints excluded: chain e residue 485 GLU Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 551 ILE Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 611 SER Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 709 ILE Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 802 LEU Chi-restraints excluded: chain e residue 811 LEU Chi-restraints excluded: chain e residue 814 LEU Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 945 VAL Chi-restraints excluded: chain e residue 948 TYR Chi-restraints excluded: chain e residue 949 LEU Chi-restraints excluded: chain e residue 983 LEU Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1050 VAL Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1066 VAL Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1182 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Chi-restraints excluded: chain e residue 1264 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1483 optimal weight: 10.0000 chunk 1011 optimal weight: 9.9990 chunk 25 optimal weight: 6.9990 chunk 1326 optimal weight: 8.9990 chunk 735 optimal weight: 5.9990 chunk 1520 optimal weight: 20.0000 chunk 1231 optimal weight: 8.9990 chunk 2 optimal weight: 20.0000 chunk 909 optimal weight: 5.9990 chunk 1598 optimal weight: 0.9990 chunk 449 optimal weight: 5.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 119 GLN ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 95 HIS ** 2 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 109 GLN ** 4 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 138 ASN A 208 ASN ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 550 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 331 ASN B 340 ASN ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 382 HIS ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 569 GLN ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1124 GLN C 421 ASN ** C 544 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 917 ASN ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 375 HIS ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1033 HIS ** D1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 382 HIS ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1205 ASN H 24 HIS H 160 HIS ** H 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 445 HIS H 455 GLN H 510 GLN H 604 HIS ** H 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 223 HIS ** I 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 455 GLN I 492 HIS ** I 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 908 GLN ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 174 GLN ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 174 GLN ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 445 HIS ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 174 GLN L 180 ASN ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 281 GLN ** L 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 510 GLN L 625 HIS R 22 GLN ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 550 ASN R 554 ASN ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 726 GLN R 969 GLN ** U 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 584 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 662 GLN a 234 GLN ** a 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 182 GLN b 360 HIS b 710 HIS b 898 ASN b1002 GLN ** b1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1197 GLN b1213 ASN ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 601 ASN ** c 682 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 917 ASN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 184 HIS ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 537 GLN ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1255 ASN e 246 GLN ** e1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e1036 ASN e1149 HIS Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.5302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.090 149806 Z= 0.352 Angle : 0.709 15.050 204646 Z= 0.358 Chirality : 0.047 0.416 23179 Planarity : 0.005 0.081 26460 Dihedral : 5.380 56.373 20442 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.19 % Favored : 92.77 % Rotamer: Outliers : 5.46 % Allowed : 17.92 % Favored : 76.63 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.08 % Twisted General : 0.02 % 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: -1.36 (0.06), residues: 18445 helix: 0.74 (0.07), residues: 6647 sheet: -1.38 (0.11), residues: 2063 loop : -2.04 (0.06), residues: 9735 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP a 968 HIS 0.065 0.002 HIS R 552 PHE 0.040 0.002 PHE U 588 TYR 0.036 0.002 TYR H 25 ARG 0.013 0.001 ARG H 989 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4016 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 883 poor density : 3133 time to evaluate : 12.229 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 94 GLU cc_start: 0.5717 (tp30) cc_final: 0.5411 (tp30) REVERT: 1 97 GLU cc_start: 0.7405 (tm-30) cc_final: 0.7030 (tm-30) REVERT: 1 117 LYS cc_start: 0.8974 (mptt) cc_final: 0.8590 (mmmt) REVERT: 2 51 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7874 (pm20) REVERT: 2 131 ASN cc_start: 0.9127 (m-40) cc_final: 0.8789 (m-40) REVERT: 3 64 LYS cc_start: 0.7881 (ptpp) cc_final: 0.7628 (ptpp) REVERT: 3 99 ARG cc_start: 0.8758 (mtp85) cc_final: 0.8273 (mtp85) REVERT: 3 101 GLU cc_start: 0.8446 (mt-10) cc_final: 0.8064 (mt-10) REVERT: 3 103 ASP cc_start: 0.9075 (m-30) cc_final: 0.8716 (m-30) REVERT: 3 132 GLU cc_start: 0.8491 (tt0) cc_final: 0.8103 (tp30) REVERT: 3 134 SER cc_start: 0.9049 (t) cc_final: 0.8795 (t) REVERT: 4 53 TYR cc_start: 0.8801 (t80) cc_final: 0.8443 (t80) REVERT: 4 54 LYS cc_start: 0.8399 (tmtt) cc_final: 0.8044 (tmtt) REVERT: 4 73 MET cc_start: 0.8737 (pmm) cc_final: 0.7732 (ptp) REVERT: 4 119 GLN cc_start: 0.8859 (mt0) cc_final: 0.8132 (mt0) REVERT: 4 145 SER cc_start: 0.9179 (m) cc_final: 0.8670 (t) REVERT: 4 150 MET cc_start: 0.8421 (tpp) cc_final: 0.8001 (tpp) REVERT: 4 154 ILE cc_start: 0.8908 (mt) cc_final: 0.8510 (mt) REVERT: 5 84 ARG cc_start: 0.7598 (mmm-85) cc_final: 0.7319 (mmm-85) REVERT: 5 131 ASN cc_start: 0.9534 (m-40) cc_final: 0.8923 (m110) REVERT: 5 150 MET cc_start: 0.8643 (ttm) cc_final: 0.8284 (tpp) REVERT: 5 159 SER cc_start: 0.9190 (t) cc_final: 0.8786 (p) REVERT: A 228 GLN cc_start: 0.8947 (mm-40) cc_final: 0.8719 (mt0) REVERT: A 315 ASP cc_start: 0.9204 (t70) cc_final: 0.8911 (t0) REVERT: A 329 GLU cc_start: 0.8598 (mt-10) cc_final: 0.8320 (mt-10) REVERT: A 439 MET cc_start: 0.8245 (mmt) cc_final: 0.7964 (mmp) REVERT: A 502 ASN cc_start: 0.8616 (t0) cc_final: 0.7936 (t0) REVERT: A 580 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8620 (tppp) REVERT: A 587 ASP cc_start: 0.8310 (OUTLIER) cc_final: 0.7635 (p0) REVERT: A 605 THR cc_start: 0.9305 (m) cc_final: 0.8817 (p) REVERT: A 609 ASP cc_start: 0.8488 (t0) cc_final: 0.8111 (t0) REVERT: A 611 SER cc_start: 0.9195 (m) cc_final: 0.8834 (p) REVERT: A 655 MET cc_start: 0.9084 (tpp) cc_final: 0.8516 (tpt) REVERT: A 686 ARG cc_start: 0.7045 (mtm110) cc_final: 0.6536 (ptt180) REVERT: A 689 MET cc_start: 0.8664 (ttm) cc_final: 0.8417 (ttm) REVERT: A 781 TYR cc_start: 0.8185 (m-80) cc_final: 0.7868 (m-80) REVERT: A 1029 GLU cc_start: 0.8814 (tm-30) cc_final: 0.8489 (tm-30) REVERT: A 1082 ARG cc_start: 0.8931 (mtt90) cc_final: 0.7454 (ptt180) REVERT: A 1093 MET cc_start: 0.4592 (tpt) cc_final: 0.4345 (mmm) REVERT: A 1097 GLU cc_start: 0.8670 (tt0) cc_final: 0.8259 (tp30) REVERT: A 1135 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.9078 (pt) REVERT: A 1255 ASN cc_start: 0.9016 (OUTLIER) cc_final: 0.8694 (p0) REVERT: B 248 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8903 (mm) REVERT: B 331 ASN cc_start: 0.8829 (OUTLIER) cc_final: 0.8423 (t160) REVERT: B 361 MET cc_start: 0.9142 (tmm) cc_final: 0.8761 (tmm) REVERT: B 464 ARG cc_start: 0.4279 (mmt180) cc_final: 0.3896 (mmt180) REVERT: B 550 GLN cc_start: 0.8634 (pt0) cc_final: 0.8128 (pm20) REVERT: B 650 MET cc_start: 0.8755 (mmt) cc_final: 0.8446 (mmt) REVERT: B 656 MET cc_start: 0.8751 (ptp) cc_final: 0.8463 (ptm) REVERT: B 732 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8369 (pp) REVERT: B 1009 PHE cc_start: 0.8550 (m-80) cc_final: 0.8331 (m-80) REVERT: B 1080 ASP cc_start: 0.8127 (p0) cc_final: 0.7557 (p0) REVERT: B 1140 GLU cc_start: 0.7401 (tp30) cc_final: 0.6857 (tp30) REVERT: B 1171 THR cc_start: 0.8948 (OUTLIER) cc_final: 0.8388 (p) REVERT: B 1263 GLU cc_start: 0.7089 (tm-30) cc_final: 0.6771 (tm-30) REVERT: C 233 VAL cc_start: 0.9553 (t) cc_final: 0.9347 (m) REVERT: C 398 ASP cc_start: 0.8119 (t0) cc_final: 0.7541 (t0) REVERT: C 400 GLU cc_start: 0.8844 (mm-30) cc_final: 0.8196 (tp30) REVERT: C 428 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7605 (tpp80) REVERT: C 435 ASP cc_start: 0.8385 (t0) cc_final: 0.8072 (t0) REVERT: C 440 MET cc_start: 0.8790 (OUTLIER) cc_final: 0.8362 (mpp) REVERT: C 455 ASP cc_start: 0.8086 (t0) cc_final: 0.7338 (t0) REVERT: C 537 GLN cc_start: 0.8736 (tp40) cc_final: 0.8413 (tp40) REVERT: C 550 GLN cc_start: 0.9107 (pm20) cc_final: 0.8658 (pm20) REVERT: C 610 ASP cc_start: 0.8768 (t0) cc_final: 0.8279 (t0) REVERT: C 634 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.9031 (mm) REVERT: C 641 ASP cc_start: 0.9441 (t0) cc_final: 0.8966 (t70) REVERT: C 655 MET cc_start: 0.9111 (ttt) cc_final: 0.8904 (ttm) REVERT: C 659 PHE cc_start: 0.9423 (m-80) cc_final: 0.9014 (m-80) REVERT: C 686 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.7818 (ptp-110) REVERT: C 797 LEU cc_start: 0.8546 (pp) cc_final: 0.8276 (tt) REVERT: C 807 THR cc_start: 0.9395 (m) cc_final: 0.9071 (p) REVERT: C 863 SER cc_start: 0.9371 (m) cc_final: 0.8919 (p) REVERT: C 890 LYS cc_start: 0.9213 (tmmt) cc_final: 0.8647 (tmmt) REVERT: C 955 LEU cc_start: 0.9362 (tp) cc_final: 0.9120 (tt) REVERT: C 967 GLU cc_start: 0.8769 (tp30) cc_final: 0.8305 (tp30) REVERT: C 978 ASP cc_start: 0.9080 (t70) cc_final: 0.8681 (t0) REVERT: C 1014 GLU cc_start: 0.5442 (mm-30) cc_final: 0.4326 (mm-30) REVERT: C 1239 ASP cc_start: 0.8966 (m-30) cc_final: 0.8626 (p0) REVERT: D 364 GLU cc_start: 0.9257 (mm-30) cc_final: 0.8279 (mm-30) REVERT: D 449 ASP cc_start: 0.8361 (m-30) cc_final: 0.7993 (m-30) REVERT: D 525 ILE cc_start: 0.9289 (OUTLIER) cc_final: 0.9068 (tp) REVERT: D 538 ASP cc_start: 0.8889 (m-30) cc_final: 0.8685 (m-30) REVERT: D 550 GLN cc_start: 0.8493 (pt0) cc_final: 0.8264 (pm20) REVERT: D 634 LEU cc_start: 0.8834 (mm) cc_final: 0.8458 (mm) REVERT: D 689 MET cc_start: 0.9266 (tpp) cc_final: 0.8963 (tpp) REVERT: D 720 ARG cc_start: 0.8090 (tmm160) cc_final: 0.7461 (tmm160) REVERT: D 846 MET cc_start: 0.8759 (ppp) cc_final: 0.8518 (tmm) REVERT: D 878 ASP cc_start: 0.7758 (t0) cc_final: 0.7028 (t0) REVERT: D 896 VAL cc_start: 0.8945 (OUTLIER) cc_final: 0.8705 (m) REVERT: D 906 TYR cc_start: 0.9086 (t80) cc_final: 0.8639 (t80) REVERT: D 967 GLU cc_start: 0.8587 (tp30) cc_final: 0.8192 (tp30) REVERT: D 978 ASP cc_start: 0.8833 (t70) cc_final: 0.8448 (t70) REVERT: D 1014 GLU cc_start: 0.5795 (mm-30) cc_final: 0.5264 (mm-30) REVERT: D 1022 ASP cc_start: 0.8891 (t0) cc_final: 0.8397 (t0) REVERT: D 1029 GLU cc_start: 0.8873 (tm-30) cc_final: 0.8604 (tm-30) REVERT: D 1080 ASP cc_start: 0.7926 (t0) cc_final: 0.7644 (t70) REVERT: D 1169 GLU cc_start: 0.8735 (tp30) cc_final: 0.7845 (tp30) REVERT: E 302 SER cc_start: 0.9348 (m) cc_final: 0.8864 (p) REVERT: E 319 ASP cc_start: 0.9010 (t0) cc_final: 0.8553 (t0) REVERT: E 337 GLN cc_start: 0.9039 (tp40) cc_final: 0.8678 (tp40) REVERT: E 435 ASP cc_start: 0.8315 (t0) cc_final: 0.7943 (t0) REVERT: E 444 MET cc_start: 0.8877 (mmt) cc_final: 0.8550 (mmt) REVERT: E 650 MET cc_start: 0.9224 (mpp) cc_final: 0.8956 (mmt) REVERT: E 709 ILE cc_start: 0.8951 (mt) cc_final: 0.8724 (mm) REVERT: E 780 ARG cc_start: 0.8474 (mmp80) cc_final: 0.8250 (mmp80) REVERT: E 781 TYR cc_start: 0.8048 (m-10) cc_final: 0.7599 (m-10) REVERT: E 793 MET cc_start: 0.9043 (tpp) cc_final: 0.8767 (tpp) REVERT: E 812 GLN cc_start: 0.9100 (OUTLIER) cc_final: 0.8027 (tm-30) REVERT: E 978 ASP cc_start: 0.8817 (t0) cc_final: 0.8474 (t0) REVERT: E 985 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8048 (mm-30) REVERT: E 1018 SER cc_start: 0.8912 (t) cc_final: 0.8464 (t) REVERT: E 1023 CYS cc_start: 0.9415 (m) cc_final: 0.8882 (m) REVERT: E 1029 GLU cc_start: 0.8990 (tp30) cc_final: 0.8516 (tp30) REVERT: E 1181 MET cc_start: 0.9014 (ttp) cc_final: 0.8591 (ttm) REVERT: H 8 ARG cc_start: 0.7621 (ppt90) cc_final: 0.6934 (ptm-80) REVERT: H 69 ASP cc_start: 0.6698 (t0) cc_final: 0.6267 (t70) REVERT: H 86 MET cc_start: 0.8148 (OUTLIER) cc_final: 0.7806 (mtm) REVERT: H 138 VAL cc_start: 0.4355 (OUTLIER) cc_final: 0.3513 (p) REVERT: H 155 GLN cc_start: 0.8140 (pm20) cc_final: 0.7402 (tp40) REVERT: H 175 MET cc_start: 0.5536 (mmm) cc_final: 0.5257 (mmm) REVERT: H 183 ASP cc_start: 0.7779 (t70) cc_final: 0.7191 (t0) REVERT: H 195 TYR cc_start: 0.8243 (p90) cc_final: 0.7708 (p90) REVERT: H 215 ASP cc_start: 0.9209 (t0) cc_final: 0.8941 (t0) REVERT: H 255 LEU cc_start: 0.7709 (mp) cc_final: 0.7432 (mp) REVERT: H 271 ARG cc_start: 0.8639 (mmm-85) cc_final: 0.7652 (mtp85) REVERT: H 274 GLN cc_start: 0.9004 (mt0) cc_final: 0.8459 (mp10) REVERT: H 278 ARG cc_start: 0.5263 (mtm180) cc_final: 0.4780 (ttp-110) REVERT: H 366 GLN cc_start: 0.8244 (mm-40) cc_final: 0.7973 (mm-40) REVERT: H 367 TYR cc_start: 0.8316 (t80) cc_final: 0.8016 (t80) REVERT: H 379 MET cc_start: 0.7721 (mpp) cc_final: 0.6223 (mtm) REVERT: H 409 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7358 (mt-10) REVERT: H 419 GLN cc_start: 0.8197 (tt0) cc_final: 0.7403 (tm-30) REVERT: H 566 PHE cc_start: 0.6151 (t80) cc_final: 0.5950 (t80) REVERT: H 614 MET cc_start: 0.7773 (mmm) cc_final: 0.7469 (mmt) REVERT: H 718 ASN cc_start: 0.8910 (m110) cc_final: 0.7858 (p0) REVERT: H 719 MET cc_start: 0.5886 (pp-130) cc_final: 0.5142 (ppp) REVERT: H 731 CYS cc_start: 0.8400 (m) cc_final: 0.8081 (m) REVERT: H 799 ASN cc_start: 0.8705 (m-40) cc_final: 0.8371 (p0) REVERT: H 809 MET cc_start: 0.8424 (mtm) cc_final: 0.8120 (mtp) REVERT: H 899 LYS cc_start: 0.8149 (mttt) cc_final: 0.7541 (tptt) REVERT: H 944 GLN cc_start: 0.8246 (mm110) cc_final: 0.7990 (mm110) REVERT: H 950 LYS cc_start: 0.7822 (ttmt) cc_final: 0.7473 (tppt) REVERT: H 993 LEU cc_start: 0.8106 (mt) cc_final: 0.7658 (tp) REVERT: H 997 GLU cc_start: 0.9094 (mt-10) cc_final: 0.8402 (mp0) REVERT: H 1016 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7318 (pmm) REVERT: I 43 TRP cc_start: 0.8031 (p-90) cc_final: 0.7704 (p90) REVERT: I 200 TYR cc_start: 0.7065 (m-80) cc_final: 0.6507 (m-80) REVERT: I 204 TYR cc_start: 0.7508 (m-80) cc_final: 0.7076 (m-80) REVERT: I 237 THR cc_start: 0.8083 (t) cc_final: 0.7519 (p) REVERT: I 241 MET cc_start: 0.7434 (ttt) cc_final: 0.7022 (ttt) REVERT: I 247 HIS cc_start: 0.8355 (m90) cc_final: 0.8023 (m90) REVERT: I 258 GLU cc_start: 0.7230 (tp30) cc_final: 0.7025 (tt0) REVERT: I 409 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8204 (mp0) REVERT: I 425 ASP cc_start: 0.7772 (t0) cc_final: 0.6979 (m-30) REVERT: I 459 THR cc_start: 0.8268 (OUTLIER) cc_final: 0.8018 (t) REVERT: I 486 ASP cc_start: 0.9037 (m-30) cc_final: 0.8828 (m-30) REVERT: I 525 ASP cc_start: 0.8036 (p0) cc_final: 0.7362 (p0) REVERT: I 578 VAL cc_start: 0.7344 (OUTLIER) cc_final: 0.7062 (p) REVERT: I 632 LEU cc_start: 0.9229 (mp) cc_final: 0.8904 (mp) REVERT: I 719 MET cc_start: 0.7688 (ppp) cc_final: 0.7389 (ppp) REVERT: I 731 CYS cc_start: 0.8358 (m) cc_final: 0.7877 (m) REVERT: I 888 CYS cc_start: 0.5429 (t) cc_final: 0.4896 (t) REVERT: I 901 MET cc_start: 0.8243 (ptt) cc_final: 0.7926 (pmm) REVERT: I 946 ASN cc_start: 0.8537 (m-40) cc_final: 0.7699 (t0) REVERT: I 997 GLU cc_start: 0.8402 (mp0) cc_final: 0.8186 (mp0) REVERT: I 1019 MET cc_start: 0.8359 (ptt) cc_final: 0.7821 (ptp) REVERT: J 8 ARG cc_start: 0.8408 (ptm-80) cc_final: 0.8117 (ptt90) REVERT: J 23 ARG cc_start: 0.8099 (ptt-90) cc_final: 0.6947 (ttp-170) REVERT: J 217 SER cc_start: 0.8823 (p) cc_final: 0.8378 (m) REVERT: J 247 HIS cc_start: 0.8683 (m-70) cc_final: 0.8112 (m170) REVERT: J 291 TYR cc_start: 0.7636 (t80) cc_final: 0.7197 (t80) REVERT: J 301 LEU cc_start: 0.7127 (mp) cc_final: 0.6816 (mp) REVERT: J 348 GLU cc_start: 0.8482 (mp0) cc_final: 0.8214 (mp0) REVERT: J 367 TYR cc_start: 0.7189 (t80) cc_final: 0.6774 (t80) REVERT: J 409 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8453 (tp30) REVERT: J 413 MET cc_start: 0.7953 (tpt) cc_final: 0.7645 (tpt) REVERT: J 440 ASP cc_start: 0.8036 (t0) cc_final: 0.7486 (m-30) REVERT: J 639 MET cc_start: 0.8108 (mtm) cc_final: 0.7734 (ptm) REVERT: J 684 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8419 (tt) REVERT: J 719 MET cc_start: 0.7699 (pp-130) cc_final: 0.6880 (ppp) REVERT: J 783 GLN cc_start: 0.7065 (mp10) cc_final: 0.6678 (mp10) REVERT: J 889 MET cc_start: 0.7324 (mmm) cc_final: 0.7035 (mmm) REVERT: J 901 MET cc_start: 0.8611 (mtm) cc_final: 0.7803 (pmm) REVERT: J 970 CYS cc_start: 0.9026 (t) cc_final: 0.7902 (p) REVERT: J 993 LEU cc_start: 0.7991 (mt) cc_final: 0.7436 (mt) REVERT: J 997 GLU cc_start: 0.9131 (mt-10) cc_final: 0.8844 (mm-30) REVERT: K 8 ARG cc_start: 0.7600 (ptt90) cc_final: 0.7346 (ptt90) REVERT: K 23 ARG cc_start: 0.7868 (ptt-90) cc_final: 0.6832 (ttp-170) REVERT: K 103 ILE cc_start: 0.6921 (OUTLIER) cc_final: 0.6486 (mp) REVERT: K 127 GLN cc_start: 0.7126 (pp30) cc_final: 0.6876 (pp30) REVERT: K 160 HIS cc_start: 0.7267 (m-70) cc_final: 0.6857 (m170) REVERT: K 223 HIS cc_start: 0.7982 (OUTLIER) cc_final: 0.7410 (t-90) REVERT: K 237 THR cc_start: 0.7328 (t) cc_final: 0.6992 (p) REVERT: K 247 HIS cc_start: 0.7978 (m90) cc_final: 0.7424 (m90) REVERT: K 269 ARG cc_start: 0.8723 (mmt90) cc_final: 0.8283 (mmp80) REVERT: K 325 ARG cc_start: 0.8638 (ttt-90) cc_final: 0.8165 (ttm-80) REVERT: K 349 ARG cc_start: 0.0043 (mtt180) cc_final: -0.1626 (ttm170) REVERT: K 366 GLN cc_start: 0.8345 (OUTLIER) cc_final: 0.8079 (mm-40) REVERT: K 409 GLU cc_start: 0.8643 (mp0) cc_final: 0.8368 (mp0) REVERT: K 411 ASP cc_start: 0.9055 (t0) cc_final: 0.8532 (m-30) REVERT: K 413 MET cc_start: 0.7867 (mmm) cc_final: 0.7661 (mmm) REVERT: K 417 LEU cc_start: 0.8903 (mm) cc_final: 0.8430 (tp) REVERT: K 425 ASP cc_start: 0.8570 (t0) cc_final: 0.8074 (m-30) REVERT: K 433 GLU cc_start: 0.7969 (mm-30) cc_final: 0.7047 (pm20) REVERT: K 486 ASP cc_start: 0.9201 (m-30) cc_final: 0.8821 (m-30) REVERT: K 612 PHE cc_start: 0.8285 (p90) cc_final: 0.8072 (p90) REVERT: K 631 ILE cc_start: 0.8762 (mm) cc_final: 0.8356 (pt) REVERT: K 719 MET cc_start: 0.7168 (pp-130) cc_final: 0.6382 (ppp) REVERT: K 970 CYS cc_start: 0.8219 (t) cc_final: 0.7988 (t) REVERT: K 989 ARG cc_start: 0.8562 (mtt180) cc_final: 0.8079 (mtm-85) REVERT: K 992 LYS cc_start: 0.7540 (ptmt) cc_final: 0.7220 (ptpp) REVERT: K 1010 GLU cc_start: 0.9099 (mt-10) cc_final: 0.8713 (pt0) REVERT: K 1019 MET cc_start: 0.6823 (pmm) cc_final: 0.6297 (pmm) REVERT: L 18 ILE cc_start: 0.8797 (tp) cc_final: 0.8566 (pt) REVERT: L 21 ARG cc_start: 0.8058 (ptp-170) cc_final: 0.7696 (ptt-90) REVERT: L 23 ARG cc_start: 0.8215 (ptt-90) cc_final: 0.6917 (ptm-80) REVERT: L 51 THR cc_start: 0.8938 (p) cc_final: 0.8734 (p) REVERT: L 84 GLN cc_start: 0.7483 (mt0) cc_final: 0.6957 (mt0) REVERT: L 88 GLU cc_start: 0.6724 (pp20) cc_final: 0.6461 (pp20) REVERT: L 123 PHE cc_start: 0.7782 (t80) cc_final: 0.7568 (t80) REVERT: L 200 TYR cc_start: 0.8147 (m-80) cc_final: 0.7518 (m-80) REVERT: L 209 ARG cc_start: 0.3933 (ttt180) cc_final: 0.3303 (mmm160) REVERT: L 212 TRP cc_start: 0.4075 (m100) cc_final: 0.3767 (m100) REVERT: L 224 TYR cc_start: 0.8619 (m-80) cc_final: 0.7920 (t80) REVERT: L 247 HIS cc_start: 0.8130 (m90) cc_final: 0.7826 (m90) REVERT: L 274 GLN cc_start: 0.8505 (mt0) cc_final: 0.8007 (pm20) REVERT: L 347 GLN cc_start: 0.7781 (mm-40) cc_final: 0.7088 (mt0) REVERT: L 349 ARG cc_start: -0.0859 (mtt180) cc_final: -0.1906 (mtt-85) REVERT: L 374 GLN cc_start: 0.8731 (mp10) cc_final: 0.8446 (mp10) REVERT: L 419 GLN cc_start: 0.8608 (tm-30) cc_final: 0.7706 (tm-30) REVERT: L 425 ASP cc_start: 0.7029 (t0) cc_final: 0.6789 (t0) REVERT: L 495 GLN cc_start: 0.8209 (mm-40) cc_final: 0.7909 (tt0) REVERT: L 497 ILE cc_start: 0.7645 (pt) cc_final: 0.7232 (mp) REVERT: L 525 ASP cc_start: 0.8405 (p0) cc_final: 0.8095 (p0) REVERT: L 537 LYS cc_start: 0.8849 (mmmt) cc_final: 0.8591 (mmmt) REVERT: L 708 ILE cc_start: 0.7768 (pt) cc_final: 0.7218 (pt) REVERT: L 746 SER cc_start: 0.8640 (t) cc_final: 0.8245 (p) REVERT: L 809 MET cc_start: 0.8896 (ptp) cc_final: 0.8386 (ptp) REVERT: L 812 ASN cc_start: 0.8760 (m-40) cc_final: 0.8462 (m110) REVERT: L 823 ASP cc_start: 0.7136 (t0) cc_final: 0.6662 (m-30) REVERT: L 827 ASP cc_start: 0.8362 (t0) cc_final: 0.8049 (t0) REVERT: L 956 ARG cc_start: 0.8389 (mtp180) cc_final: 0.8178 (mtp180) REVERT: L 989 ARG cc_start: 0.8367 (mtp-110) cc_final: 0.8062 (mtp-110) REVERT: L 997 GLU cc_start: 0.8707 (mt-10) cc_final: 0.8413 (mm-30) REVERT: R 37 PHE cc_start: 0.8928 (OUTLIER) cc_final: 0.7965 (m-80) REVERT: R 56 MET cc_start: 0.8180 (mtm) cc_final: 0.7131 (mmm) REVERT: R 90 ASP cc_start: 0.8679 (t0) cc_final: 0.7984 (t0) REVERT: R 192 GLU cc_start: 0.8326 (mm-30) cc_final: 0.8026 (mm-30) REVERT: R 240 GLN cc_start: 0.9032 (tp40) cc_final: 0.8759 (tp40) REVERT: R 255 GLN cc_start: 0.8571 (mt0) cc_final: 0.8260 (mt0) REVERT: R 285 MET cc_start: 0.9205 (tpt) cc_final: 0.8527 (tpt) REVERT: R 330 LYS cc_start: 0.8549 (ptmm) cc_final: 0.8132 (tptt) REVERT: R 387 GLN cc_start: 0.8977 (tm-30) cc_final: 0.8343 (tm-30) REVERT: R 454 GLN cc_start: 0.9217 (tp-100) cc_final: 0.8862 (tm-30) REVERT: R 542 HIS cc_start: 0.7912 (t70) cc_final: 0.7647 (t-90) REVERT: R 556 SER cc_start: 0.7869 (m) cc_final: 0.7408 (t) REVERT: R 679 THR cc_start: 0.9219 (p) cc_final: 0.8837 (t) REVERT: R 690 GLU cc_start: 0.8499 (tp30) cc_final: 0.8226 (tp30) REVERT: R 704 THR cc_start: 0.8610 (m) cc_final: 0.8397 (p) REVERT: R 713 ASP cc_start: 0.8605 (t70) cc_final: 0.8238 (t70) REVERT: R 715 ASP cc_start: 0.9167 (m-30) cc_final: 0.8913 (m-30) REVERT: R 766 GLU cc_start: 0.9048 (pp20) cc_final: 0.8664 (pt0) REVERT: R 776 ASP cc_start: 0.7704 (p0) cc_final: 0.6909 (p0) REVERT: R 780 GLU cc_start: 0.8792 (tt0) cc_final: 0.8029 (tt0) REVERT: R 786 PHE cc_start: 0.9164 (m-80) cc_final: 0.8921 (m-80) REVERT: R 820 GLN cc_start: 0.8395 (OUTLIER) cc_final: 0.7844 (mt0) REVERT: R 829 VAL cc_start: 0.8552 (t) cc_final: 0.8338 (t) REVERT: R 886 TRP cc_start: 0.8063 (m100) cc_final: 0.7475 (m100) REVERT: R 910 MET cc_start: 0.8954 (OUTLIER) cc_final: 0.8720 (mtm) REVERT: R 919 TYR cc_start: 0.8238 (m-10) cc_final: 0.7979 (m-10) REVERT: R 968 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8363 (mm-30) REVERT: R 976 ASP cc_start: 0.8434 (m-30) cc_final: 0.7612 (t0) REVERT: R 995 TRP cc_start: 0.9140 (t-100) cc_final: 0.8813 (t-100) REVERT: R 1111 PHE cc_start: 0.7421 (t80) cc_final: 0.7191 (t80) REVERT: R 1124 ILE cc_start: 0.8885 (mt) cc_final: 0.8646 (mt) REVERT: R 1125 ASP cc_start: 0.8885 (m-30) cc_final: 0.8105 (p0) REVERT: R 1147 MET cc_start: 0.8408 (mmt) cc_final: 0.7839 (mmm) REVERT: R 1158 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8647 (tp) REVERT: R 1162 ILE cc_start: 0.9397 (mm) cc_final: 0.9153 (mm) REVERT: U 66 ARG cc_start: 0.8674 (tpt-90) cc_final: 0.8283 (tpt-90) REVERT: U 362 THR cc_start: 0.8347 (m) cc_final: 0.8057 (p) REVERT: U 427 ASP cc_start: 0.7390 (m-30) cc_final: 0.6978 (m-30) REVERT: U 435 LYS cc_start: 0.7885 (tttt) cc_final: 0.7417 (mmtt) REVERT: U 437 MET cc_start: 0.8753 (tpp) cc_final: 0.8463 (tpp) REVERT: U 439 ARG cc_start: 0.8792 (tpt90) cc_final: 0.8346 (tpt90) REVERT: U 474 ASP cc_start: 0.8001 (p0) cc_final: 0.7676 (t70) REVERT: U 516 ASP cc_start: 0.9300 (m-30) cc_final: 0.8839 (p0) REVERT: U 525 LEU cc_start: 0.9630 (tp) cc_final: 0.9412 (tp) REVERT: U 542 HIS cc_start: 0.6788 (m-70) cc_final: 0.6404 (m170) REVERT: U 553 GLU cc_start: 0.9143 (mp0) cc_final: 0.8579 (mp0) REVERT: U 584 GLN cc_start: 0.7580 (mm-40) cc_final: 0.7037 (mm-40) REVERT: U 603 GLU cc_start: 0.8970 (tp30) cc_final: 0.8676 (tm-30) REVERT: U 618 ILE cc_start: 0.8385 (mp) cc_final: 0.8156 (mp) REVERT: U 666 GLN cc_start: 0.8872 (tp40) cc_final: 0.8468 (tp40) REVERT: U 695 LYS cc_start: 0.9112 (tptt) cc_final: 0.8859 (tttt) REVERT: U 711 MET cc_start: 0.4368 (ppp) cc_final: 0.3983 (ppp) REVERT: a 298 GLU cc_start: 0.8090 (pm20) cc_final: 0.7852 (pm20) REVERT: a 320 SER cc_start: 0.8864 (m) cc_final: 0.8636 (p) REVERT: a 324 MET cc_start: 0.7727 (ppp) cc_final: 0.7053 (ppp) REVERT: a 394 LEU cc_start: 0.9520 (mm) cc_final: 0.9285 (mt) REVERT: a 538 ASP cc_start: 0.8385 (m-30) cc_final: 0.8171 (m-30) REVERT: a 609 ASP cc_start: 0.8766 (t0) cc_final: 0.8541 (t0) REVERT: a 628 ASP cc_start: 0.8667 (t0) cc_final: 0.8276 (t0) REVERT: a 770 GLU cc_start: 0.8627 (tp30) cc_final: 0.8296 (mm-30) REVERT: a 804 LYS cc_start: 0.9273 (ptmt) cc_final: 0.8623 (ptpp) REVERT: a 806 MET cc_start: 0.9435 (mmt) cc_final: 0.9235 (mmt) REVERT: a 1056 TRP cc_start: 0.8684 (p90) cc_final: 0.8177 (p90) REVERT: a 1097 GLU cc_start: 0.8948 (pp20) cc_final: 0.8716 (pp20) REVERT: a 1218 GLN cc_start: 0.7551 (pm20) cc_final: 0.7266 (pt0) REVERT: b 182 GLN cc_start: 0.8370 (OUTLIER) cc_final: 0.7372 (pp30) REVERT: b 251 ASP cc_start: 0.7987 (t0) cc_final: 0.7621 (t0) REVERT: b 268 ILE cc_start: 0.9148 (mm) cc_final: 0.8891 (mm) REVERT: b 272 VAL cc_start: 0.9500 (t) cc_final: 0.9255 (p) REVERT: b 313 ASN cc_start: 0.9131 (m-40) cc_final: 0.8873 (m-40) REVERT: b 350 ASN cc_start: 0.9508 (t0) cc_final: 0.9215 (t0) REVERT: b 401 LYS cc_start: 0.8958 (ttmt) cc_final: 0.8418 (tttm) REVERT: b 485 GLU cc_start: 0.8555 (tt0) cc_final: 0.8140 (tt0) REVERT: b 490 TYR cc_start: 0.9065 (m-10) cc_final: 0.8858 (m-80) REVERT: b 557 SER cc_start: 0.9311 (m) cc_final: 0.9010 (p) REVERT: b 636 LEU cc_start: 0.9359 (OUTLIER) cc_final: 0.8863 (mm) REVERT: b 641 ASP cc_start: 0.8744 (t70) cc_final: 0.8397 (t70) REVERT: b 655 MET cc_start: 0.9306 (mmm) cc_final: 0.8939 (mmm) REVERT: b 672 SER cc_start: 0.9387 (t) cc_final: 0.8994 (p) REVERT: b 739 LEU cc_start: 0.9381 (tp) cc_final: 0.9138 (tp) REVERT: b 818 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7444 (mt-10) REVERT: b 890 LYS cc_start: 0.9103 (pttp) cc_final: 0.8807 (pttm) REVERT: b 940 GLU cc_start: 0.8584 (mm-30) cc_final: 0.8336 (mm-30) REVERT: b 981 ASP cc_start: 0.8258 (p0) cc_final: 0.7880 (p0) REVERT: b 1127 ASP cc_start: 0.8879 (m-30) cc_final: 0.8404 (m-30) REVERT: b 1169 GLU cc_start: 0.9123 (mt-10) cc_final: 0.8855 (mm-30) REVERT: b 1191 SER cc_start: 0.9009 (m) cc_final: 0.8372 (p) REVERT: b 1203 GLU cc_start: 0.2507 (mm-30) cc_final: 0.1260 (mm-30) REVERT: b 1244 GLN cc_start: 0.9220 (pt0) cc_final: 0.8919 (pt0) REVERT: c 272 VAL cc_start: 0.9241 (t) cc_final: 0.8907 (m) REVERT: c 280 VAL cc_start: 0.9307 (t) cc_final: 0.9066 (m) REVERT: c 293 GLN cc_start: 0.8866 (mp10) cc_final: 0.8603 (mp10) REVERT: c 364 GLU cc_start: 0.9118 (tp30) cc_final: 0.8734 (tp30) REVERT: c 400 GLU cc_start: 0.8755 (mp0) cc_final: 0.7956 (tt0) REVERT: c 428 ARG cc_start: 0.8899 (mmt90) cc_final: 0.8693 (mtp85) REVERT: c 446 GLU cc_start: 0.8401 (mt-10) cc_final: 0.8189 (mt-10) REVERT: c 466 MET cc_start: 0.8885 (tpp) cc_final: 0.8470 (tpp) REVERT: c 572 SER cc_start: 0.8872 (t) cc_final: 0.8323 (p) REVERT: c 709 ILE cc_start: 0.9392 (mm) cc_final: 0.9101 (mm) REVERT: c 778 ASN cc_start: 0.9235 (m-40) cc_final: 0.8954 (m-40) REVERT: c 867 THR cc_start: 0.8723 (OUTLIER) cc_final: 0.7643 (p) REVERT: c 886 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9149 (mp) REVERT: c 921 ASP cc_start: 0.9176 (m-30) cc_final: 0.8930 (m-30) REVERT: c 994 MET cc_start: 0.9076 (ptt) cc_final: 0.8760 (ptm) REVERT: c 1055 LEU cc_start: 0.8608 (OUTLIER) cc_final: 0.8318 (pp) REVERT: c 1140 GLU cc_start: 0.8977 (mt-10) cc_final: 0.8726 (mt-10) REVERT: c 1154 ARG cc_start: 0.8926 (OUTLIER) cc_final: 0.8696 (ptt-90) REVERT: c 1199 ILE cc_start: 0.9326 (mp) cc_final: 0.9088 (mp) REVERT: c 1203 GLU cc_start: 0.8643 (pt0) cc_final: 0.8067 (pm20) REVERT: c 1249 GLU cc_start: 0.8515 (mp0) cc_final: 0.8071 (pm20) REVERT: c 1262 TYR cc_start: 0.9143 (m-10) cc_final: 0.7676 (m-10) REVERT: d 195 ASP cc_start: 0.9067 (m-30) cc_final: 0.8745 (m-30) REVERT: d 229 ASN cc_start: 0.9323 (p0) cc_final: 0.9111 (p0) REVERT: d 243 LYS cc_start: 0.8934 (mmpt) cc_final: 0.8653 (mmpt) REVERT: d 364 GLU cc_start: 0.9137 (mm-30) cc_final: 0.8834 (mm-30) REVERT: d 466 MET cc_start: 0.8916 (tpp) cc_final: 0.8687 (tpp) REVERT: d 484 THR cc_start: 0.8987 (m) cc_final: 0.8766 (p) REVERT: d 557 SER cc_start: 0.8383 (t) cc_final: 0.7676 (p) REVERT: d 558 ASN cc_start: 0.9197 (m-40) cc_final: 0.8755 (m110) REVERT: d 565 GLU cc_start: 0.8172 (tp30) cc_final: 0.7735 (mm-30) REVERT: d 587 ASP cc_start: 0.9220 (t0) cc_final: 0.8669 (t0) REVERT: d 973 MET cc_start: 0.9289 (tpp) cc_final: 0.8914 (mtp) REVERT: d 1056 TRP cc_start: 0.8131 (p-90) cc_final: 0.7826 (p-90) REVERT: d 1087 MET cc_start: 0.4788 (ttt) cc_final: 0.4383 (tpt) REVERT: d 1093 MET cc_start: 0.8738 (mmt) cc_final: 0.8144 (mmm) REVERT: d 1127 ASP cc_start: 0.8766 (p0) cc_final: 0.8335 (p0) REVERT: d 1169 GLU cc_start: 0.9209 (mm-30) cc_final: 0.8617 (mt-10) REVERT: d 1252 ASP cc_start: 0.8418 (t0) cc_final: 0.8013 (t0) REVERT: d 1255 ASN cc_start: 0.8447 (m110) cc_final: 0.7628 (m110) REVERT: e 222 GLU cc_start: 0.5785 (pm20) cc_final: 0.5402 (pm20) REVERT: e 329 GLU cc_start: 0.9102 (mm-30) cc_final: 0.8314 (mp0) REVERT: e 438 GLN cc_start: 0.9067 (tp40) cc_final: 0.8631 (tp40) REVERT: e 480 GLU cc_start: 0.8430 (pp20) cc_final: 0.7711 (pp20) REVERT: e 513 GLU cc_start: 0.8353 (mp0) cc_final: 0.7949 (mp0) REVERT: e 559 THR cc_start: 0.9454 (t) cc_final: 0.9232 (t) REVERT: e 628 ASP cc_start: 0.8971 (m-30) cc_final: 0.8300 (m-30) REVERT: e 641 ASP cc_start: 0.8354 (t0) cc_final: 0.7807 (t0) REVERT: e 664 MET cc_start: 0.8413 (mtp) cc_final: 0.8212 (mtp) REVERT: e 689 MET cc_start: 0.8850 (tpp) cc_final: 0.8628 (mmm) REVERT: e 758 THR cc_start: 0.9283 (m) cc_final: 0.8891 (p) REVERT: e 760 GLU cc_start: 0.9154 (OUTLIER) cc_final: 0.8947 (pt0) REVERT: e 802 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8539 (pp) REVERT: e 858 THR cc_start: 0.9593 (p) cc_final: 0.9390 (t) REVERT: e 878 ASP cc_start: 0.7829 (t0) cc_final: 0.7349 (t0) REVERT: e 926 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8460 (mm-30) REVERT: e 981 ASP cc_start: 0.8878 (t0) cc_final: 0.8443 (t70) REVERT: e 982 MET cc_start: 0.8921 (tmm) cc_final: 0.8070 (tmm) REVERT: e 985 GLU cc_start: 0.8676 (mt-10) cc_final: 0.8247 (mt-10) REVERT: e 994 MET cc_start: 0.9365 (ppp) cc_final: 0.8464 (ppp) REVERT: e 1036 ASN cc_start: 0.9538 (OUTLIER) cc_final: 0.9243 (t0) REVERT: e 1087 MET cc_start: 0.9505 (mmm) cc_final: 0.9281 (mmm) REVERT: e 1100 MET cc_start: 0.5120 (ttt) cc_final: 0.4677 (tpt) REVERT: e 1127 ASP cc_start: 0.9022 (m-30) cc_final: 0.8634 (m-30) outliers start: 883 outliers final: 591 residues processed: 3706 average time/residue: 1.1707 time to fit residues: 7769.2831 Evaluate side-chains 3466 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 629 poor density : 2837 time to evaluate : 12.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 1 residue 49 ASN Chi-restraints excluded: chain 1 residue 59 ILE Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 136 SER Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 67 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 93 ASN Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 48 SER Chi-restraints excluded: chain 3 residue 50 CYS Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 3 residue 159 SER Chi-restraints excluded: chain 4 residue 59 ILE Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 139 VAL Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 5 residue 66 THR Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain 5 residue 141 ASN Chi-restraints excluded: chain 5 residue 156 GLU Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 152 THR Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 411 MET Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain A residue 563 VAL Chi-restraints excluded: chain A residue 580 LYS Chi-restraints excluded: chain A residue 587 ASP Chi-restraints excluded: chain A residue 607 VAL Chi-restraints excluded: chain A residue 616 ASP Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 727 PHE Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 866 THR Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 1135 LEU Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1187 ASP Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1212 THR Chi-restraints excluded: chain A residue 1251 VAL Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 314 VAL Chi-restraints excluded: chain B residue 320 SER Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 341 THR Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 386 THR Chi-restraints excluded: chain B residue 405 ILE Chi-restraints excluded: chain B residue 458 THR Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 532 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 555 ILE Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 603 VAL Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 727 PHE Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 737 GLU Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 772 MET Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 888 SER Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1102 VAL Chi-restraints excluded: chain B residue 1147 MET Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1182 VAL Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1206 ASP Chi-restraints excluded: chain B residue 1208 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain B residue 1264 THR Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 304 ILE Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 425 SER Chi-restraints excluded: chain C residue 428 ARG Chi-restraints excluded: chain C residue 440 MET Chi-restraints excluded: chain C residue 450 VAL Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 540 SER Chi-restraints excluded: chain C residue 541 VAL Chi-restraints excluded: chain C residue 542 LEU Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 686 ARG Chi-restraints excluded: chain C residue 752 THR Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 875 LEU Chi-restraints excluded: chain C residue 895 LEU Chi-restraints excluded: chain C residue 905 ILE Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 954 SER Chi-restraints excluded: chain C residue 982 MET Chi-restraints excluded: chain C residue 1027 THR Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1175 ILE Chi-restraints excluded: chain C residue 1182 VAL Chi-restraints excluded: chain C residue 1212 THR Chi-restraints excluded: chain C residue 1247 LEU Chi-restraints excluded: chain C residue 1272 MET Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 386 THR Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 435 ASP Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 458 THR Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 535 VAL Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 582 ARG Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 639 THR Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 758 THR Chi-restraints excluded: chain D residue 770 GLU Chi-restraints excluded: chain D residue 792 SER Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 896 VAL Chi-restraints excluded: chain D residue 932 VAL Chi-restraints excluded: chain D residue 989 SER Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1087 MET Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1200 ILE Chi-restraints excluded: chain D residue 1220 ILE Chi-restraints excluded: chain D residue 1252 ASP Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 347 ARG Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 479 ILE Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 639 THR Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 811 LEU Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 814 LEU Chi-restraints excluded: chain E residue 819 LEU Chi-restraints excluded: chain E residue 821 VAL Chi-restraints excluded: chain E residue 833 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 886 LEU Chi-restraints excluded: chain E residue 887 LEU Chi-restraints excluded: chain E residue 890 LYS Chi-restraints excluded: chain E residue 899 VAL Chi-restraints excluded: chain E residue 903 ASP Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 981 ASP Chi-restraints excluded: chain E residue 987 LEU Chi-restraints excluded: chain E residue 1052 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1199 ILE Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 28 HIS Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 86 MET Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 138 VAL Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 194 ASP Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 240 GLN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 305 SER Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 335 VAL Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 394 VAL Chi-restraints excluded: chain H residue 429 ILE Chi-restraints excluded: chain H residue 458 ASP Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 665 THR Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 807 LEU Chi-restraints excluded: chain H residue 826 LEU Chi-restraints excluded: chain H residue 836 ILE Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 1016 MET Chi-restraints excluded: chain I residue 3 ASN Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 235 LEU Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 301 LEU Chi-restraints excluded: chain I residue 304 LEU Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 420 LEU Chi-restraints excluded: chain I residue 459 THR Chi-restraints excluded: chain I residue 492 HIS Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 615 LYS Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 788 LEU Chi-restraints excluded: chain I residue 821 ASP Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 836 ILE Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 945 THR Chi-restraints excluded: chain I residue 984 LEU Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 60 PHE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 237 THR Chi-restraints excluded: chain J residue 255 LEU Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 384 LEU Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 577 ASP Chi-restraints excluded: chain J residue 591 SER Chi-restraints excluded: chain J residue 620 THR Chi-restraints excluded: chain J residue 676 ASP Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 830 THR Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 946 ASN Chi-restraints excluded: chain J residue 963 MET Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1002 SER Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 103 ILE Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 119 LEU Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 328 SER Chi-restraints excluded: chain K residue 366 GLN Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 562 LEU Chi-restraints excluded: chain K residue 581 VAL Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 718 ASN Chi-restraints excluded: chain K residue 720 THR Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 759 SER Chi-restraints excluded: chain K residue 805 VAL Chi-restraints excluded: chain K residue 821 ASP Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 901 MET Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain L residue 26 THR Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 115 VAL Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 166 VAL Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 235 LEU Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 282 CYS Chi-restraints excluded: chain L residue 301 LEU Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 309 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 420 LEU Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 738 ARG Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 886 VAL Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 135 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 193 ILE Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 231 SER Chi-restraints excluded: chain R residue 318 THR Chi-restraints excluded: chain R residue 319 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 347 LEU Chi-restraints excluded: chain R residue 382 THR Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 567 VAL Chi-restraints excluded: chain R residue 583 ASN Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 787 ILE Chi-restraints excluded: chain R residue 820 GLN Chi-restraints excluded: chain R residue 880 VAL Chi-restraints excluded: chain R residue 888 PHE Chi-restraints excluded: chain R residue 910 MET Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1039 MET Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1068 GLU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1129 LEU Chi-restraints excluded: chain R residue 1150 LEU Chi-restraints excluded: chain R residue 1158 LEU Chi-restraints excluded: chain R residue 1186 SER Chi-restraints excluded: chain R residue 1221 ILE Chi-restraints excluded: chain U residue 6 VAL Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 161 VAL Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain U residue 292 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 386 SER Chi-restraints excluded: chain U residue 417 SER Chi-restraints excluded: chain U residue 452 MET Chi-restraints excluded: chain U residue 486 VAL Chi-restraints excluded: chain U residue 488 HIS Chi-restraints excluded: chain U residue 533 GLU Chi-restraints excluded: chain U residue 543 LEU Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 576 TYR Chi-restraints excluded: chain U residue 595 LEU Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 670 THR Chi-restraints excluded: chain U residue 684 LYS Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 359 LEU Chi-restraints excluded: chain a residue 386 THR Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 520 ILE Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 665 ASP Chi-restraints excluded: chain a residue 723 THR Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 790 VAL Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 847 VAL Chi-restraints excluded: chain a residue 858 THR Chi-restraints excluded: chain a residue 897 THR Chi-restraints excluded: chain a residue 939 SER Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1102 VAL Chi-restraints excluded: chain a residue 1114 LEU Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 182 GLN Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 264 THR Chi-restraints excluded: chain b residue 314 VAL Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 449 ASP Chi-restraints excluded: chain b residue 479 ILE Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 547 SER Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 772 MET Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 934 LEU Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 1055 LEU Chi-restraints excluded: chain b residue 1064 ASP Chi-restraints excluded: chain b residue 1083 ILE Chi-restraints excluded: chain b residue 1112 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1164 SER Chi-restraints excluded: chain b residue 1178 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1268 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 219 HIS Chi-restraints excluded: chain c residue 256 VAL Chi-restraints excluded: chain c residue 386 THR Chi-restraints excluded: chain c residue 457 LEU Chi-restraints excluded: chain c residue 513 GLU Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 626 LEU Chi-restraints excluded: chain c residue 687 CYS Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 790 VAL Chi-restraints excluded: chain c residue 850 THR Chi-restraints excluded: chain c residue 867 THR Chi-restraints excluded: chain c residue 886 LEU Chi-restraints excluded: chain c residue 905 ILE Chi-restraints excluded: chain c residue 975 THR Chi-restraints excluded: chain c residue 982 MET Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1055 LEU Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1154 ARG Chi-restraints excluded: chain c residue 1175 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 272 VAL Chi-restraints excluded: chain d residue 331 ASN Chi-restraints excluded: chain d residue 339 LEU Chi-restraints excluded: chain d residue 413 THR Chi-restraints excluded: chain d residue 525 ILE Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 604 VAL Chi-restraints excluded: chain d residue 605 THR Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 738 VAL Chi-restraints excluded: chain d residue 796 THR Chi-restraints excluded: chain d residue 803 ILE Chi-restraints excluded: chain d residue 865 SER Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 932 VAL Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 1026 LEU Chi-restraints excluded: chain d residue 1053 THR Chi-restraints excluded: chain d residue 1118 ASN Chi-restraints excluded: chain d residue 1119 THR Chi-restraints excluded: chain d residue 1135 LEU Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 267 LYS Chi-restraints excluded: chain e residue 268 ILE Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 322 VAL Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 347 ARG Chi-restraints excluded: chain e residue 359 LEU Chi-restraints excluded: chain e residue 393 SER Chi-restraints excluded: chain e residue 485 GLU Chi-restraints excluded: chain e residue 519 ILE Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 551 ILE Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 760 GLU Chi-restraints excluded: chain e residue 762 THR Chi-restraints excluded: chain e residue 791 SER Chi-restraints excluded: chain e residue 802 LEU Chi-restraints excluded: chain e residue 811 LEU Chi-restraints excluded: chain e residue 814 LEU Chi-restraints excluded: chain e residue 836 VAL Chi-restraints excluded: chain e residue 841 ASP Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 867 THR Chi-restraints excluded: chain e residue 945 VAL Chi-restraints excluded: chain e residue 983 LEU Chi-restraints excluded: chain e residue 1005 ASN Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1036 ASN Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1050 VAL Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1066 VAL Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Chi-restraints excluded: chain e residue 1255 ASN Chi-restraints excluded: chain e residue 1264 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 599 optimal weight: 0.6980 chunk 1604 optimal weight: 9.9990 chunk 352 optimal weight: 7.9990 chunk 1045 optimal weight: 9.9990 chunk 439 optimal weight: 2.9990 chunk 1783 optimal weight: 7.9990 chunk 1480 optimal weight: 3.9990 chunk 825 optimal weight: 0.0270 chunk 148 optimal weight: 0.4980 chunk 589 optimal weight: 3.9990 chunk 936 optimal weight: 30.0000 overall best weight: 1.6442 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 119 GLN 2 95 HIS 2 119 GLN 2 147 GLN ** 4 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 550 GLN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 340 ASN ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 518 GLN B 746 GLN ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1036 ASN C 544 GLN C1116 GLN ** C1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1000 GLN D1033 HIS ** D1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 937 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS H 160 HIS ** H 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 48 ASN ** I 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 281 GLN ** I 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 510 GLN J 24 HIS ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 174 GLN ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 466 GLN J 747 HIS J 799 ASN K 28 HIS ** K 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 747 HIS L 28 HIS ** L 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 117 ASN L 126 ASN ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 284 HIS ** L 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 944 GLN ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 550 ASN R 554 ASN R 646 ASN R 969 GLN R1014 HIS ** R1196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 48 GLN U 369 GLN ** U 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 584 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 527 ASN b 710 HIS b 787 GLN b 898 ASN c 219 HIS ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 524 ASN ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8128 moved from start: 0.5500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 149806 Z= 0.186 Angle : 0.647 13.421 204646 Z= 0.318 Chirality : 0.045 0.352 23179 Planarity : 0.005 0.070 26460 Dihedral : 5.196 54.852 20440 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.16 % Favored : 93.82 % Rotamer: Outliers : 3.93 % Allowed : 20.43 % Favored : 75.64 % 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: -1.12 (0.06), residues: 18445 helix: 0.96 (0.07), residues: 6601 sheet: -1.19 (0.11), residues: 2002 loop : -1.93 (0.06), residues: 9842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP L 82 HIS 0.027 0.001 HIS I 492 PHE 0.040 0.001 PHE U 588 TYR 0.031 0.001 TYR H 25 ARG 0.009 0.000 ARG d 720 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3778 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 636 poor density : 3142 time to evaluate : 12.493 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 94 GLU cc_start: 0.5803 (tp30) cc_final: 0.5562 (tp30) REVERT: 1 97 GLU cc_start: 0.7324 (tm-30) cc_final: 0.6883 (tm-30) REVERT: 1 117 LYS cc_start: 0.8977 (mptt) cc_final: 0.8610 (mmmt) REVERT: 1 135 ARG cc_start: 0.8283 (mtm-85) cc_final: 0.8082 (mtm-85) REVERT: 1 142 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8053 (mm-30) REVERT: 2 51 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7835 (pm20) REVERT: 2 93 ASN cc_start: 0.6310 (OUTLIER) cc_final: 0.6088 (p0) REVERT: 2 131 ASN cc_start: 0.9129 (m-40) cc_final: 0.8763 (m-40) REVERT: 3 64 LYS cc_start: 0.7836 (ptpp) cc_final: 0.7604 (ptpp) REVERT: 3 99 ARG cc_start: 0.8676 (mtp85) cc_final: 0.8194 (mtp85) REVERT: 3 101 GLU cc_start: 0.8372 (mt-10) cc_final: 0.7988 (mt-10) REVERT: 3 103 ASP cc_start: 0.9004 (m-30) cc_final: 0.8617 (m-30) REVERT: 3 132 GLU cc_start: 0.8466 (tt0) cc_final: 0.8081 (tp30) REVERT: 3 134 SER cc_start: 0.8993 (t) cc_final: 0.8460 (t) REVERT: 4 53 TYR cc_start: 0.8781 (t80) cc_final: 0.8363 (t80) REVERT: 4 54 LYS cc_start: 0.8422 (tmtt) cc_final: 0.8052 (tmtt) REVERT: 4 73 MET cc_start: 0.8685 (pmm) cc_final: 0.7716 (ptp) REVERT: 4 77 ASP cc_start: 0.8765 (t0) cc_final: 0.8118 (t0) REVERT: 4 80 THR cc_start: 0.9340 (m) cc_final: 0.8759 (p) REVERT: 4 119 GLN cc_start: 0.8924 (mt0) cc_final: 0.8222 (mt0) REVERT: 4 145 SER cc_start: 0.9124 (m) cc_final: 0.8604 (t) REVERT: 4 150 MET cc_start: 0.8233 (tpp) cc_final: 0.7833 (tpp) REVERT: 4 154 ILE cc_start: 0.8895 (mt) cc_final: 0.8473 (mt) REVERT: 5 131 ASN cc_start: 0.9496 (m-40) cc_final: 0.8800 (m110) REVERT: 5 159 SER cc_start: 0.9189 (t) cc_final: 0.8836 (p) REVERT: 5 163 SER cc_start: 0.9111 (p) cc_final: 0.8624 (p) REVERT: A 315 ASP cc_start: 0.9197 (t70) cc_final: 0.8942 (t0) REVERT: A 329 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8289 (mt-10) REVERT: A 439 MET cc_start: 0.8257 (mmt) cc_final: 0.7998 (mmp) REVERT: A 502 ASN cc_start: 0.8670 (t0) cc_final: 0.7988 (t0) REVERT: A 605 THR cc_start: 0.9320 (m) cc_final: 0.8839 (p) REVERT: A 609 ASP cc_start: 0.8540 (t0) cc_final: 0.8061 (t0) REVERT: A 655 MET cc_start: 0.8954 (tpp) cc_final: 0.8426 (tpt) REVERT: A 698 ASP cc_start: 0.7902 (t0) cc_final: 0.7691 (t0) REVERT: A 781 TYR cc_start: 0.8143 (m-80) cc_final: 0.7843 (m-80) REVERT: A 1029 GLU cc_start: 0.8786 (tm-30) cc_final: 0.8464 (tm-30) REVERT: A 1033 HIS cc_start: 0.8972 (OUTLIER) cc_final: 0.8260 (t-90) REVERT: A 1082 ARG cc_start: 0.8895 (mtt90) cc_final: 0.7330 (ptt180) REVERT: A 1097 GLU cc_start: 0.8609 (tt0) cc_final: 0.8202 (tp30) REVERT: A 1135 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8867 (pt) REVERT: A 1233 ASN cc_start: 0.8704 (t0) cc_final: 0.8368 (t0) REVERT: B 248 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8863 (mm) REVERT: B 361 MET cc_start: 0.9081 (tmm) cc_final: 0.8653 (tmm) REVERT: B 464 ARG cc_start: 0.4215 (mmt180) cc_final: 0.3764 (mmt180) REVERT: B 550 GLN cc_start: 0.8622 (pt0) cc_final: 0.8114 (pm20) REVERT: B 656 MET cc_start: 0.8545 (ptp) cc_final: 0.8173 (ptm) REVERT: B 676 SER cc_start: 0.8882 (t) cc_final: 0.8642 (t) REVERT: B 720 ARG cc_start: 0.7865 (ttp80) cc_final: 0.7483 (ttm110) REVERT: B 732 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8233 (pp) REVERT: B 791 SER cc_start: 0.8380 (m) cc_final: 0.7682 (t) REVERT: B 1009 PHE cc_start: 0.8461 (m-80) cc_final: 0.8242 (m-80) REVERT: B 1029 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7947 (tm-30) REVERT: B 1080 ASP cc_start: 0.8042 (p0) cc_final: 0.7445 (p0) REVERT: B 1101 MET cc_start: 0.4466 (pmm) cc_final: 0.3680 (pmm) REVERT: B 1140 GLU cc_start: 0.7544 (tp30) cc_final: 0.7147 (tp30) REVERT: B 1171 THR cc_start: 0.8870 (m) cc_final: 0.8221 (p) REVERT: B 1230 GLU cc_start: 0.8201 (mp0) cc_final: 0.7768 (mp0) REVERT: C 398 ASP cc_start: 0.8067 (t0) cc_final: 0.7476 (t0) REVERT: C 400 GLU cc_start: 0.8916 (mm-30) cc_final: 0.7967 (mm-30) REVERT: C 435 ASP cc_start: 0.8380 (t0) cc_final: 0.8090 (t0) REVERT: C 440 MET cc_start: 0.8774 (OUTLIER) cc_final: 0.8360 (mpp) REVERT: C 455 ASP cc_start: 0.8045 (t0) cc_final: 0.7258 (t0) REVERT: C 502 ASN cc_start: 0.7011 (t0) cc_final: 0.6598 (t0) REVERT: C 537 GLN cc_start: 0.8714 (tp40) cc_final: 0.8418 (tp40) REVERT: C 550 GLN cc_start: 0.9010 (pm20) cc_final: 0.8510 (pm20) REVERT: C 634 LEU cc_start: 0.9182 (mm) cc_final: 0.8882 (mm) REVERT: C 641 ASP cc_start: 0.9437 (t0) cc_final: 0.8971 (t70) REVERT: C 655 MET cc_start: 0.9029 (ttt) cc_final: 0.8798 (tpp) REVERT: C 797 LEU cc_start: 0.8606 (OUTLIER) cc_final: 0.8403 (tt) REVERT: C 807 THR cc_start: 0.9353 (m) cc_final: 0.9056 (p) REVERT: C 863 SER cc_start: 0.9285 (m) cc_final: 0.8773 (p) REVERT: C 890 LYS cc_start: 0.9216 (tmmt) cc_final: 0.8586 (tmmt) REVERT: C 978 ASP cc_start: 0.9050 (t70) cc_final: 0.8650 (t0) REVERT: C 1014 GLU cc_start: 0.5229 (mm-30) cc_final: 0.3826 (mm-30) REVERT: C 1239 ASP cc_start: 0.8912 (m-30) cc_final: 0.8561 (p0) REVERT: D 347 ARG cc_start: 0.8976 (OUTLIER) cc_final: 0.8418 (mtp85) REVERT: D 449 ASP cc_start: 0.8480 (m-30) cc_final: 0.8164 (m-30) REVERT: D 525 ILE cc_start: 0.9251 (OUTLIER) cc_final: 0.9028 (tp) REVERT: D 550 GLN cc_start: 0.8450 (pt0) cc_final: 0.8223 (pm20) REVERT: D 720 ARG cc_start: 0.8119 (tmm160) cc_final: 0.7454 (tmm160) REVERT: D 878 ASP cc_start: 0.7804 (t0) cc_final: 0.7303 (t0) REVERT: D 896 VAL cc_start: 0.8834 (OUTLIER) cc_final: 0.8603 (m) REVERT: D 906 TYR cc_start: 0.9046 (t80) cc_final: 0.8563 (t80) REVERT: D 967 GLU cc_start: 0.8470 (tp30) cc_final: 0.8140 (tp30) REVERT: D 978 ASP cc_start: 0.8727 (t70) cc_final: 0.8277 (t70) REVERT: D 1014 GLU cc_start: 0.5628 (mm-30) cc_final: 0.5056 (mm-30) REVERT: D 1022 ASP cc_start: 0.8887 (t0) cc_final: 0.8406 (t0) REVERT: D 1080 ASP cc_start: 0.7924 (t0) cc_final: 0.7639 (t70) REVERT: D 1147 MET cc_start: 0.8034 (mmt) cc_final: 0.7437 (mmt) REVERT: D 1169 GLU cc_start: 0.8646 (tp30) cc_final: 0.7591 (tp30) REVERT: E 293 GLN cc_start: 0.8455 (mt0) cc_final: 0.7889 (mt0) REVERT: E 302 SER cc_start: 0.9310 (m) cc_final: 0.8903 (p) REVERT: E 319 ASP cc_start: 0.9005 (t0) cc_final: 0.8581 (t0) REVERT: E 337 GLN cc_start: 0.9043 (tp40) cc_final: 0.8813 (tp40) REVERT: E 364 GLU cc_start: 0.9106 (tp30) cc_final: 0.8779 (tp30) REVERT: E 375 HIS cc_start: 0.9274 (OUTLIER) cc_final: 0.8587 (p90) REVERT: E 435 ASP cc_start: 0.8266 (t0) cc_final: 0.7948 (t0) REVERT: E 444 MET cc_start: 0.8971 (mmt) cc_final: 0.8375 (mmt) REVERT: E 533 GLN cc_start: 0.8839 (tp40) cc_final: 0.8274 (tp40) REVERT: E 664 MET cc_start: 0.7805 (tpp) cc_final: 0.7107 (mtm) REVERT: E 686 ARG cc_start: 0.8157 (mmm-85) cc_final: 0.7770 (mmm-85) REVERT: E 780 ARG cc_start: 0.8492 (mmp80) cc_final: 0.8224 (mmp80) REVERT: E 781 TYR cc_start: 0.7987 (m-10) cc_final: 0.7506 (m-10) REVERT: E 812 GLN cc_start: 0.9094 (OUTLIER) cc_final: 0.8043 (tm-30) REVERT: E 846 MET cc_start: 0.9075 (ppp) cc_final: 0.8663 (ppp) REVERT: E 978 ASP cc_start: 0.8658 (t0) cc_final: 0.8307 (t0) REVERT: E 985 GLU cc_start: 0.8653 (mm-30) cc_final: 0.8006 (mm-30) REVERT: E 1023 CYS cc_start: 0.9363 (m) cc_final: 0.8778 (m) REVERT: E 1029 GLU cc_start: 0.8877 (tp30) cc_final: 0.8668 (tp30) REVERT: E 1087 MET cc_start: 0.8932 (ttp) cc_final: 0.8706 (ttm) REVERT: E 1181 MET cc_start: 0.8985 (ttp) cc_final: 0.8550 (ttm) REVERT: E 1203 GLU cc_start: 0.6420 (tp30) cc_final: 0.6146 (tp30) REVERT: H 8 ARG cc_start: 0.7597 (ppt90) cc_final: 0.6936 (ptm-80) REVERT: H 69 ASP cc_start: 0.6711 (t0) cc_final: 0.6290 (t70) REVERT: H 81 GLN cc_start: 0.8966 (mp10) cc_final: 0.8720 (mp10) REVERT: H 86 MET cc_start: 0.8074 (ttp) cc_final: 0.7796 (mtp) REVERT: H 112 ASN cc_start: 0.7207 (m-40) cc_final: 0.6493 (m-40) REVERT: H 155 GLN cc_start: 0.8034 (pm20) cc_final: 0.7158 (tp40) REVERT: H 175 MET cc_start: 0.5488 (mmm) cc_final: 0.5148 (mmm) REVERT: H 183 ASP cc_start: 0.7768 (t70) cc_final: 0.7169 (t0) REVERT: H 195 TYR cc_start: 0.8285 (p90) cc_final: 0.7795 (p90) REVERT: H 271 ARG cc_start: 0.8719 (mmm-85) cc_final: 0.7879 (mmt180) REVERT: H 278 ARG cc_start: 0.5877 (mtm180) cc_final: 0.5447 (ttm-80) REVERT: H 367 TYR cc_start: 0.8409 (t80) cc_final: 0.8162 (t80) REVERT: H 379 MET cc_start: 0.7645 (mpp) cc_final: 0.6344 (mtp) REVERT: H 409 GLU cc_start: 0.7732 (mm-30) cc_final: 0.7379 (mt-10) REVERT: H 419 GLN cc_start: 0.8008 (tt0) cc_final: 0.7342 (tm-30) REVERT: H 553 ASP cc_start: 0.7000 (t0) cc_final: 0.6582 (t0) REVERT: H 566 PHE cc_start: 0.5797 (t80) cc_final: 0.5554 (t80) REVERT: H 599 LEU cc_start: 0.9302 (tp) cc_final: 0.9007 (tp) REVERT: H 718 ASN cc_start: 0.8924 (m110) cc_final: 0.7795 (p0) REVERT: H 719 MET cc_start: 0.5890 (pp-130) cc_final: 0.5131 (ppp) REVERT: H 731 CYS cc_start: 0.8470 (m) cc_final: 0.8103 (m) REVERT: H 799 ASN cc_start: 0.8713 (m-40) cc_final: 0.8370 (p0) REVERT: H 833 GLU cc_start: 0.8644 (pm20) cc_final: 0.8440 (pm20) REVERT: H 899 LYS cc_start: 0.7898 (mttt) cc_final: 0.7535 (tppt) REVERT: H 950 LYS cc_start: 0.7819 (ttmt) cc_final: 0.7467 (tppt) REVERT: H 987 ASP cc_start: 0.6452 (OUTLIER) cc_final: 0.6214 (p0) REVERT: H 993 LEU cc_start: 0.8170 (mt) cc_final: 0.7656 (tp) REVERT: H 997 GLU cc_start: 0.9080 (mt-10) cc_final: 0.8407 (mp0) REVERT: H 1016 MET cc_start: 0.7954 (OUTLIER) cc_final: 0.7259 (pmm) REVERT: I 43 TRP cc_start: 0.8081 (p-90) cc_final: 0.7702 (p90) REVERT: I 53 GLU cc_start: 0.7550 (mp0) cc_final: 0.7204 (pm20) REVERT: I 59 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7707 (pp) REVERT: I 60 PHE cc_start: 0.4680 (p90) cc_final: 0.3889 (p90) REVERT: I 195 TYR cc_start: 0.7148 (p90) cc_final: 0.6556 (p90) REVERT: I 200 TYR cc_start: 0.6938 (m-80) cc_final: 0.6240 (m-80) REVERT: I 207 LEU cc_start: 0.7645 (mt) cc_final: 0.7406 (mp) REVERT: I 237 THR cc_start: 0.8106 (t) cc_final: 0.7528 (p) REVERT: I 241 MET cc_start: 0.7448 (ttt) cc_final: 0.7067 (ttt) REVERT: I 247 HIS cc_start: 0.8303 (m90) cc_final: 0.7989 (m90) REVERT: I 409 GLU cc_start: 0.8792 (mm-30) cc_final: 0.8361 (mp0) REVERT: I 425 ASP cc_start: 0.7876 (t0) cc_final: 0.7064 (m-30) REVERT: I 525 ASP cc_start: 0.8123 (p0) cc_final: 0.7428 (p0) REVERT: I 528 LEU cc_start: 0.8439 (mt) cc_final: 0.8151 (mt) REVERT: I 578 VAL cc_start: 0.7378 (OUTLIER) cc_final: 0.7148 (p) REVERT: I 632 LEU cc_start: 0.9216 (mp) cc_final: 0.8785 (mp) REVERT: I 644 PHE cc_start: 0.8857 (t80) cc_final: 0.8650 (t80) REVERT: I 719 MET cc_start: 0.7314 (ppp) cc_final: 0.6940 (ppp) REVERT: I 747 HIS cc_start: 0.6332 (m-70) cc_final: 0.4985 (m170) REVERT: I 888 CYS cc_start: 0.5135 (t) cc_final: 0.4927 (t) REVERT: I 901 MET cc_start: 0.8073 (ptt) cc_final: 0.7861 (pmm) REVERT: I 946 ASN cc_start: 0.8508 (m-40) cc_final: 0.7666 (t0) REVERT: I 1019 MET cc_start: 0.8360 (ptt) cc_final: 0.7808 (ptp) REVERT: J 19 GLU cc_start: 0.7434 (pp20) cc_final: 0.7123 (pp20) REVERT: J 23 ARG cc_start: 0.8064 (ptt-90) cc_final: 0.6921 (ttt180) REVERT: J 205 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8450 (tt0) REVERT: J 217 SER cc_start: 0.8835 (p) cc_final: 0.8377 (m) REVERT: J 247 HIS cc_start: 0.8700 (m-70) cc_final: 0.8161 (m-70) REVERT: J 250 ASN cc_start: 0.4822 (p0) cc_final: 0.4247 (p0) REVERT: J 291 TYR cc_start: 0.7553 (t80) cc_final: 0.7151 (t80) REVERT: J 301 LEU cc_start: 0.7042 (mp) cc_final: 0.6609 (mp) REVERT: J 348 GLU cc_start: 0.8160 (mp0) cc_final: 0.7915 (mp0) REVERT: J 367 TYR cc_start: 0.7182 (t80) cc_final: 0.6858 (t80) REVERT: J 409 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8462 (tp30) REVERT: J 413 MET cc_start: 0.7736 (tpt) cc_final: 0.7408 (tpt) REVERT: J 440 ASP cc_start: 0.8009 (t0) cc_final: 0.7529 (m-30) REVERT: J 466 GLN cc_start: 0.8021 (OUTLIER) cc_final: 0.7760 (mp10) REVERT: J 639 MET cc_start: 0.8004 (mtm) cc_final: 0.7735 (ptm) REVERT: J 684 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8378 (tt) REVERT: J 745 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7503 (tp30) REVERT: J 889 MET cc_start: 0.7313 (mmm) cc_final: 0.7032 (mmm) REVERT: J 901 MET cc_start: 0.8579 (mtm) cc_final: 0.7816 (pmm) REVERT: J 970 CYS cc_start: 0.9005 (t) cc_final: 0.7870 (p) REVERT: J 997 GLU cc_start: 0.9202 (mt-10) cc_final: 0.8923 (mp0) REVERT: K 8 ARG cc_start: 0.7603 (ptt90) cc_final: 0.7364 (ptt90) REVERT: K 23 ARG cc_start: 0.7879 (ptt-90) cc_final: 0.6823 (ttp-170) REVERT: K 43 TRP cc_start: 0.8454 (p90) cc_final: 0.7872 (p90) REVERT: K 160 HIS cc_start: 0.6836 (m-70) cc_final: 0.6419 (m170) REVERT: K 223 HIS cc_start: 0.7922 (OUTLIER) cc_final: 0.7296 (t-90) REVERT: K 247 HIS cc_start: 0.8042 (m90) cc_final: 0.7477 (m90) REVERT: K 325 ARG cc_start: 0.8612 (ttt-90) cc_final: 0.8104 (ttm-80) REVERT: K 349 ARG cc_start: 0.0024 (mtt180) cc_final: -0.1780 (ttm170) REVERT: K 409 GLU cc_start: 0.8698 (mp0) cc_final: 0.8394 (mp0) REVERT: K 411 ASP cc_start: 0.9054 (t0) cc_final: 0.8532 (m-30) REVERT: K 417 LEU cc_start: 0.8924 (mm) cc_final: 0.8400 (tp) REVERT: K 423 ARG cc_start: 0.7616 (ttm-80) cc_final: 0.7386 (ttt-90) REVERT: K 425 ASP cc_start: 0.8616 (t0) cc_final: 0.8084 (m-30) REVERT: K 433 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7367 (pm20) REVERT: K 486 ASP cc_start: 0.9193 (m-30) cc_final: 0.8788 (m-30) REVERT: K 631 ILE cc_start: 0.8776 (mm) cc_final: 0.8404 (pt) REVERT: K 719 MET cc_start: 0.7126 (pp-130) cc_final: 0.6351 (ppp) REVERT: K 903 PHE cc_start: 0.6966 (m-80) cc_final: 0.5984 (m-80) REVERT: K 970 CYS cc_start: 0.8170 (t) cc_final: 0.7922 (t) REVERT: K 989 ARG cc_start: 0.8557 (mtt180) cc_final: 0.8202 (mtt90) REVERT: K 992 LYS cc_start: 0.7535 (ptmt) cc_final: 0.7332 (ptpp) REVERT: K 1010 GLU cc_start: 0.9090 (mt-10) cc_final: 0.8720 (pt0) REVERT: K 1016 MET cc_start: 0.8025 (mtm) cc_final: 0.7507 (mmm) REVERT: K 1019 MET cc_start: 0.6845 (pmm) cc_final: 0.6297 (pmm) REVERT: L 21 ARG cc_start: 0.8056 (ptp-170) cc_final: 0.7565 (ptp-170) REVERT: L 23 ARG cc_start: 0.8081 (ptt-90) cc_final: 0.6729 (ptm-80) REVERT: L 84 GLN cc_start: 0.7952 (mt0) cc_final: 0.7462 (mt0) REVERT: L 88 GLU cc_start: 0.6546 (pp20) cc_final: 0.6249 (pp20) REVERT: L 126 ASN cc_start: 0.7497 (OUTLIER) cc_final: 0.7093 (t0) REVERT: L 200 TYR cc_start: 0.8145 (m-80) cc_final: 0.7477 (m-80) REVERT: L 209 ARG cc_start: 0.3666 (ttt180) cc_final: 0.3064 (mmm160) REVERT: L 224 TYR cc_start: 0.8385 (m-80) cc_final: 0.7948 (t80) REVERT: L 247 HIS cc_start: 0.8114 (m90) cc_final: 0.7824 (m90) REVERT: L 274 GLN cc_start: 0.8545 (mt0) cc_final: 0.8085 (pm20) REVERT: L 337 ASP cc_start: 0.7010 (m-30) cc_final: 0.6463 (t0) REVERT: L 347 GLN cc_start: 0.7818 (mm-40) cc_final: 0.7120 (mt0) REVERT: L 349 ARG cc_start: -0.0882 (mtt180) cc_final: -0.1750 (mtt-85) REVERT: L 374 GLN cc_start: 0.8839 (mp10) cc_final: 0.8591 (mp10) REVERT: L 413 MET cc_start: 0.8718 (tpp) cc_final: 0.8029 (mpp) REVERT: L 419 GLN cc_start: 0.8484 (tm-30) cc_final: 0.7589 (tm-30) REVERT: L 495 GLN cc_start: 0.8136 (mm-40) cc_final: 0.7801 (tt0) REVERT: L 497 ILE cc_start: 0.7786 (pt) cc_final: 0.7335 (mp) REVERT: L 525 ASP cc_start: 0.8365 (p0) cc_final: 0.8065 (p0) REVERT: L 537 LYS cc_start: 0.8902 (mmmt) cc_final: 0.8639 (mmmt) REVERT: L 650 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7694 (tt0) REVERT: L 708 ILE cc_start: 0.7750 (pt) cc_final: 0.7171 (pt) REVERT: L 745 GLU cc_start: 0.8398 (tm-30) cc_final: 0.8005 (tm-30) REVERT: L 746 SER cc_start: 0.8728 (t) cc_final: 0.8284 (p) REVERT: L 809 MET cc_start: 0.8911 (ptp) cc_final: 0.8397 (ptp) REVERT: L 812 ASN cc_start: 0.8739 (m-40) cc_final: 0.8452 (m110) REVERT: L 823 ASP cc_start: 0.7304 (t0) cc_final: 0.6789 (m-30) REVERT: L 827 ASP cc_start: 0.8375 (t0) cc_final: 0.8099 (t0) REVERT: L 956 ARG cc_start: 0.8301 (mtp180) cc_final: 0.8084 (mtp180) REVERT: L 997 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8397 (mm-30) REVERT: R 37 PHE cc_start: 0.9112 (OUTLIER) cc_final: 0.8198 (m-80) REVERT: R 56 MET cc_start: 0.8310 (mtm) cc_final: 0.7998 (mmm) REVERT: R 86 TYR cc_start: 0.7709 (m-10) cc_final: 0.7371 (m-10) REVERT: R 90 ASP cc_start: 0.8667 (t0) cc_final: 0.7955 (t0) REVERT: R 192 GLU cc_start: 0.8396 (mm-30) cc_final: 0.8091 (mm-30) REVERT: R 285 MET cc_start: 0.9156 (tpt) cc_final: 0.8568 (tpt) REVERT: R 387 GLN cc_start: 0.9003 (tm-30) cc_final: 0.8336 (tm-30) REVERT: R 454 GLN cc_start: 0.9235 (tp-100) cc_final: 0.8842 (tm-30) REVERT: R 491 ILE cc_start: 0.7689 (mp) cc_final: 0.7480 (mp) REVERT: R 493 GLN cc_start: 0.8119 (mt0) cc_final: 0.7708 (mp10) REVERT: R 542 HIS cc_start: 0.7837 (t70) cc_final: 0.7616 (t-90) REVERT: R 556 SER cc_start: 0.7843 (m) cc_final: 0.7355 (t) REVERT: R 679 THR cc_start: 0.9166 (p) cc_final: 0.8789 (t) REVERT: R 690 GLU cc_start: 0.8427 (tp30) cc_final: 0.8169 (tp30) REVERT: R 704 THR cc_start: 0.8550 (m) cc_final: 0.8307 (p) REVERT: R 713 ASP cc_start: 0.8560 (t70) cc_final: 0.8226 (t70) REVERT: R 715 ASP cc_start: 0.9157 (m-30) cc_final: 0.8945 (m-30) REVERT: R 766 GLU cc_start: 0.9040 (pp20) cc_final: 0.8733 (pt0) REVERT: R 776 ASP cc_start: 0.7631 (p0) cc_final: 0.6872 (p0) REVERT: R 780 GLU cc_start: 0.8797 (tt0) cc_final: 0.8133 (tt0) REVERT: R 786 PHE cc_start: 0.9142 (m-80) cc_final: 0.8875 (m-80) REVERT: R 829 VAL cc_start: 0.8595 (t) cc_final: 0.8376 (t) REVERT: R 886 TRP cc_start: 0.8112 (m100) cc_final: 0.7387 (m100) REVERT: R 919 TYR cc_start: 0.8228 (m-10) cc_final: 0.7919 (m-10) REVERT: R 968 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8389 (mm-30) REVERT: R 976 ASP cc_start: 0.8476 (m-30) cc_final: 0.7736 (t0) REVERT: R 995 TRP cc_start: 0.9132 (t-100) cc_final: 0.8801 (t-100) REVERT: R 1065 GLU cc_start: 0.7509 (mp0) cc_final: 0.7245 (mp0) REVERT: R 1147 MET cc_start: 0.8446 (mmt) cc_final: 0.7810 (mmm) REVERT: U 334 GLU cc_start: 0.7064 (OUTLIER) cc_final: 0.6765 (mm-30) REVERT: U 362 THR cc_start: 0.8446 (m) cc_final: 0.8046 (p) REVERT: U 377 MET cc_start: 0.7727 (mmt) cc_final: 0.6941 (mmm) REVERT: U 435 LYS cc_start: 0.7536 (tttt) cc_final: 0.7199 (tttp) REVERT: U 439 ARG cc_start: 0.8771 (tpt90) cc_final: 0.8360 (tpt90) REVERT: U 450 GLU cc_start: 0.8745 (mm-30) cc_final: 0.8537 (mm-30) REVERT: U 453 GLU cc_start: 0.7108 (mt-10) cc_final: 0.6647 (mm-30) REVERT: U 474 ASP cc_start: 0.8044 (p0) cc_final: 0.7667 (t70) REVERT: U 542 HIS cc_start: 0.6802 (m-70) cc_final: 0.6421 (m170) REVERT: U 553 GLU cc_start: 0.9100 (mp0) cc_final: 0.8531 (mp0) REVERT: U 584 GLN cc_start: 0.7881 (mm-40) cc_final: 0.7490 (mm-40) REVERT: U 695 LYS cc_start: 0.9038 (tptt) cc_final: 0.8737 (tttt) REVERT: U 711 MET cc_start: 0.4599 (ppp) cc_final: 0.4085 (ppp) REVERT: a 263 CYS cc_start: 0.8299 (t) cc_final: 0.7934 (t) REVERT: a 298 GLU cc_start: 0.8054 (pm20) cc_final: 0.7812 (pm20) REVERT: a 320 SER cc_start: 0.8853 (m) cc_final: 0.8648 (p) REVERT: a 324 MET cc_start: 0.7639 (ppp) cc_final: 0.6960 (ppp) REVERT: a 337 GLN cc_start: 0.8742 (tp40) cc_final: 0.8514 (tp40) REVERT: a 394 LEU cc_start: 0.9495 (mm) cc_final: 0.9184 (mt) REVERT: a 401 LYS cc_start: 0.9261 (mptt) cc_final: 0.8662 (tmmt) REVERT: a 444 MET cc_start: 0.4320 (mpp) cc_final: 0.3698 (mpp) REVERT: a 538 ASP cc_start: 0.8386 (m-30) cc_final: 0.8172 (m-30) REVERT: a 558 ASN cc_start: 0.8083 (m-40) cc_final: 0.7661 (m110) REVERT: a 628 ASP cc_start: 0.8516 (t0) cc_final: 0.8116 (t0) REVERT: a 804 LYS cc_start: 0.9310 (ptmt) cc_final: 0.9044 (ptpp) REVERT: a 825 MET cc_start: 0.9189 (mmt) cc_final: 0.8905 (mmm) REVERT: a 994 MET cc_start: 0.9137 (ppp) cc_final: 0.8645 (ppp) REVERT: a 1056 TRP cc_start: 0.8671 (p90) cc_final: 0.8210 (p90) REVERT: a 1218 GLN cc_start: 0.7585 (pm20) cc_final: 0.7322 (pt0) REVERT: b 251 ASP cc_start: 0.7886 (t0) cc_final: 0.7418 (t0) REVERT: b 272 VAL cc_start: 0.9460 (t) cc_final: 0.9232 (p) REVERT: b 290 TYR cc_start: 0.8659 (m-10) cc_final: 0.8410 (m-80) REVERT: b 313 ASN cc_start: 0.9079 (m-40) cc_final: 0.8829 (m-40) REVERT: b 350 ASN cc_start: 0.9516 (t0) cc_final: 0.8997 (t0) REVERT: b 480 GLU cc_start: 0.8559 (pp20) cc_final: 0.8289 (pp20) REVERT: b 485 GLU cc_start: 0.8447 (tt0) cc_final: 0.8020 (tt0) REVERT: b 490 TYR cc_start: 0.9005 (m-10) cc_final: 0.8798 (m-80) REVERT: b 557 SER cc_start: 0.9260 (m) cc_final: 0.8955 (p) REVERT: b 636 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.8809 (mm) REVERT: b 641 ASP cc_start: 0.8701 (t70) cc_final: 0.8386 (t70) REVERT: b 655 MET cc_start: 0.9204 (mmm) cc_final: 0.8866 (mmm) REVERT: b 672 SER cc_start: 0.9323 (t) cc_final: 0.9025 (p) REVERT: b 739 LEU cc_start: 0.9345 (tp) cc_final: 0.9079 (tp) REVERT: b 890 LYS cc_start: 0.9099 (pttp) cc_final: 0.8870 (pttm) REVERT: b 981 ASP cc_start: 0.8231 (p0) cc_final: 0.8019 (p0) REVERT: b 1117 MET cc_start: 0.8674 (mmm) cc_final: 0.8179 (mmm) REVERT: b 1191 SER cc_start: 0.9032 (m) cc_final: 0.8467 (p) REVERT: b 1203 GLU cc_start: 0.2322 (mm-30) cc_final: 0.1468 (mm-30) REVERT: b 1230 GLU cc_start: 0.8736 (OUTLIER) cc_final: 0.8170 (pm20) REVERT: b 1244 GLN cc_start: 0.9202 (pt0) cc_final: 0.8894 (pt0) REVERT: c 219 HIS cc_start: 0.7216 (OUTLIER) cc_final: 0.6650 (p-80) REVERT: c 272 VAL cc_start: 0.9241 (t) cc_final: 0.8905 (m) REVERT: c 280 VAL cc_start: 0.9366 (t) cc_final: 0.9155 (m) REVERT: c 293 GLN cc_start: 0.8701 (mp10) cc_final: 0.8170 (mp10) REVERT: c 364 GLU cc_start: 0.9016 (tp30) cc_final: 0.8715 (tp30) REVERT: c 375 HIS cc_start: 0.8816 (t-90) cc_final: 0.8590 (t70) REVERT: c 400 GLU cc_start: 0.8714 (mp0) cc_final: 0.7978 (tt0) REVERT: c 466 MET cc_start: 0.8879 (tpp) cc_final: 0.8512 (tpp) REVERT: c 572 SER cc_start: 0.8822 (t) cc_final: 0.8270 (p) REVERT: c 709 ILE cc_start: 0.9377 (mm) cc_final: 0.9043 (mm) REVERT: c 778 ASN cc_start: 0.9254 (m-40) cc_final: 0.9026 (m-40) REVERT: c 818 GLU cc_start: 0.8167 (mt-10) cc_final: 0.7895 (mt-10) REVERT: c 901 TYR cc_start: 0.8806 (m-80) cc_final: 0.8451 (m-80) REVERT: c 921 ASP cc_start: 0.9134 (m-30) cc_final: 0.8846 (m-30) REVERT: c 994 MET cc_start: 0.9081 (ptt) cc_final: 0.8837 (ptm) REVERT: c 1056 TRP cc_start: 0.8028 (p-90) cc_final: 0.7801 (p-90) REVERT: c 1140 GLU cc_start: 0.8956 (mt-10) cc_final: 0.8691 (mt-10) REVERT: c 1154 ARG cc_start: 0.8883 (OUTLIER) cc_final: 0.8566 (ptt-90) REVERT: c 1199 ILE cc_start: 0.9331 (mp) cc_final: 0.9099 (mp) REVERT: c 1203 GLU cc_start: 0.8569 (pt0) cc_final: 0.7194 (tp30) REVERT: c 1249 GLU cc_start: 0.8519 (mp0) cc_final: 0.8080 (pm20) REVERT: c 1262 TYR cc_start: 0.9062 (m-10) cc_final: 0.7737 (m-10) REVERT: d 195 ASP cc_start: 0.9037 (m-30) cc_final: 0.8709 (m-30) REVERT: d 229 ASN cc_start: 0.9200 (p0) cc_final: 0.8945 (p0) REVERT: d 243 LYS cc_start: 0.8867 (mmpt) cc_final: 0.8383 (mmtt) REVERT: d 466 MET cc_start: 0.8896 (tpp) cc_final: 0.8635 (tpp) REVERT: d 484 THR cc_start: 0.8945 (m) cc_final: 0.8741 (p) REVERT: d 557 SER cc_start: 0.8462 (t) cc_final: 0.7886 (p) REVERT: d 558 ASN cc_start: 0.9206 (m-40) cc_final: 0.8761 (m110) REVERT: d 565 GLU cc_start: 0.8125 (tp30) cc_final: 0.7804 (tm-30) REVERT: d 587 ASP cc_start: 0.9246 (t0) cc_final: 0.8711 (t0) REVERT: d 624 GLU cc_start: 0.8509 (mp0) cc_final: 0.8282 (mp0) REVERT: d 1093 MET cc_start: 0.8802 (mmt) cc_final: 0.8088 (mmm) REVERT: d 1127 ASP cc_start: 0.8653 (p0) cc_final: 0.8186 (p0) REVERT: d 1131 LYS cc_start: 0.8931 (ttmt) cc_final: 0.8585 (ttmt) REVERT: d 1169 GLU cc_start: 0.9189 (mm-30) cc_final: 0.8598 (mt-10) REVERT: d 1181 MET cc_start: 0.8716 (ttp) cc_final: 0.8402 (ttp) REVERT: d 1252 ASP cc_start: 0.8200 (t0) cc_final: 0.7740 (t0) REVERT: d 1255 ASN cc_start: 0.8240 (m110) cc_final: 0.7433 (m110) REVERT: e 222 GLU cc_start: 0.5670 (pm20) cc_final: 0.5342 (pm20) REVERT: e 329 GLU cc_start: 0.8925 (mm-30) cc_final: 0.8570 (mm-30) REVERT: e 438 GLN cc_start: 0.9056 (tp40) cc_final: 0.8663 (tp40) REVERT: e 446 GLU cc_start: 0.7524 (mp0) cc_final: 0.7323 (mp0) REVERT: e 480 GLU cc_start: 0.8408 (pp20) cc_final: 0.7721 (pp20) REVERT: e 513 GLU cc_start: 0.8462 (mp0) cc_final: 0.7866 (mp0) REVERT: e 582 ARG cc_start: 0.8574 (mtm110) cc_final: 0.8330 (mtm110) REVERT: e 615 LYS cc_start: 0.8807 (ptmm) cc_final: 0.8446 (tptt) REVERT: e 628 ASP cc_start: 0.8938 (m-30) cc_final: 0.8237 (m-30) REVERT: e 641 ASP cc_start: 0.8194 (t0) cc_final: 0.7738 (t0) REVERT: e 664 MET cc_start: 0.8222 (mtp) cc_final: 0.8014 (mtp) REVERT: e 689 MET cc_start: 0.8718 (tpp) cc_final: 0.8457 (mmm) REVERT: e 758 THR cc_start: 0.9240 (m) cc_final: 0.8790 (p) REVERT: e 839 ASP cc_start: 0.7842 (t0) cc_final: 0.7597 (t0) REVERT: e 878 ASP cc_start: 0.7668 (t0) cc_final: 0.7059 (t0) REVERT: e 908 MET cc_start: 0.8634 (tpp) cc_final: 0.8407 (ttp) REVERT: e 926 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8525 (mm-30) REVERT: e 956 ARG cc_start: 0.8669 (mtm-85) cc_final: 0.8386 (mtm-85) REVERT: e 981 ASP cc_start: 0.8814 (t0) cc_final: 0.8462 (t70) REVERT: e 982 MET cc_start: 0.8922 (tmm) cc_final: 0.8090 (tmm) REVERT: e 985 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8304 (mt-10) REVERT: e 994 MET cc_start: 0.9338 (ppp) cc_final: 0.8424 (ppp) REVERT: e 1029 GLU cc_start: 0.8617 (tt0) cc_final: 0.8404 (tm-30) REVERT: e 1030 VAL cc_start: 0.9631 (p) cc_final: 0.9359 (p) REVERT: e 1087 MET cc_start: 0.9484 (mmm) cc_final: 0.9261 (mmm) REVERT: e 1100 MET cc_start: 0.4797 (ttt) cc_final: 0.4482 (tpt) REVERT: e 1127 ASP cc_start: 0.9007 (m-30) cc_final: 0.8778 (m-30) outliers start: 636 outliers final: 451 residues processed: 3537 average time/residue: 1.1692 time to fit residues: 7406.7982 Evaluate side-chains 3429 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 480 poor density : 2949 time to evaluate : 12.090 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 93 ASN Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 141 ASN Chi-restraints excluded: chain 5 residue 156 GLU Chi-restraints excluded: chain A residue 152 THR Chi-restraints excluded: chain A residue 206 HIS Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 320 SER Chi-restraints excluded: chain A residue 353 MET Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 616 ASP Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 752 THR Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 886 LEU Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 1033 HIS Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1135 LEU Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1187 ASP Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1212 THR Chi-restraints excluded: chain A residue 1249 GLU Chi-restraints excluded: chain A residue 1251 VAL Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 603 VAL Chi-restraints excluded: chain B residue 727 PHE Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 737 GLU Chi-restraints excluded: chain B residue 772 MET Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 894 ASP Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1102 VAL Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1208 SER Chi-restraints excluded: chain B residue 1239 ASP Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 440 MET Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 540 SER Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 797 LEU Chi-restraints excluded: chain C residue 875 LEU Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 982 MET Chi-restraints excluded: chain C residue 1044 ASP Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1212 THR Chi-restraints excluded: chain D residue 225 SER Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 347 ARG Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 662 ILE Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 770 GLU Chi-restraints excluded: chain D residue 792 SER Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 896 VAL Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1135 LEU Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1192 SER Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 347 ARG Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 469 LEU Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 580 LYS Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 639 THR Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 814 LEU Chi-restraints excluded: chain E residue 833 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 886 LEU Chi-restraints excluded: chain E residue 887 LEU Chi-restraints excluded: chain E residue 890 LYS Chi-restraints excluded: chain E residue 899 VAL Chi-restraints excluded: chain E residue 903 ASP Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1102 VAL Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1199 ILE Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 240 GLN Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 365 THR Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 458 ASP Chi-restraints excluded: chain H residue 483 LEU Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 581 VAL Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 926 VAL Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 987 ASP Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 1016 MET Chi-restraints excluded: chain I residue 3 ASN Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 59 LEU Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 201 SER Chi-restraints excluded: chain I residue 235 LEU Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 277 THR Chi-restraints excluded: chain I residue 301 LEU Chi-restraints excluded: chain I residue 304 LEU Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 420 LEU Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 720 THR Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 984 LEU Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 193 SER Chi-restraints excluded: chain J residue 240 GLN Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 466 GLN Chi-restraints excluded: chain J residue 577 ASP Chi-restraints excluded: chain J residue 676 ASP Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 697 VAL Chi-restraints excluded: chain J residue 745 GLU Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 830 THR Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain J residue 1011 LEU Chi-restraints excluded: chain K residue 15 SER Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 187 LEU Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 437 TYR Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 562 LEU Chi-restraints excluded: chain K residue 581 VAL Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 718 ASN Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 759 SER Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain L residue 26 THR Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 126 ASN Chi-restraints excluded: chain L residue 135 LEU Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 166 VAL Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 738 ARG Chi-restraints excluded: chain L residue 740 SER Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 847 THR Chi-restraints excluded: chain L residue 933 ILE Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 6 LEU Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 318 THR Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain R residue 553 MET Chi-restraints excluded: chain R residue 567 VAL Chi-restraints excluded: chain R residue 583 ASN Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 672 ASP Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 787 ILE Chi-restraints excluded: chain R residue 888 PHE Chi-restraints excluded: chain R residue 1039 MET Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1150 LEU Chi-restraints excluded: chain R residue 1186 SER Chi-restraints excluded: chain U residue 6 VAL Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain U residue 292 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 543 LEU Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 595 LEU Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 667 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 670 THR Chi-restraints excluded: chain U residue 684 LYS Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 372 LEU Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 509 ILE Chi-restraints excluded: chain a residue 520 ILE Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 543 LEU Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 821 VAL Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 847 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 988 LEU Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1102 VAL Chi-restraints excluded: chain a residue 1114 LEU Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 236 SER Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 448 VAL Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 772 MET Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1178 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 219 HIS Chi-restraints excluded: chain c residue 472 MET Chi-restraints excluded: chain c residue 513 GLU Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 850 THR Chi-restraints excluded: chain c residue 948 TYR Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1154 ARG Chi-restraints excluded: chain c residue 1175 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 272 VAL Chi-restraints excluded: chain d residue 331 ASN Chi-restraints excluded: chain d residue 339 LEU Chi-restraints excluded: chain d residue 525 ILE Chi-restraints excluded: chain d residue 562 THR Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 605 THR Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 738 VAL Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 870 THR Chi-restraints excluded: chain d residue 878 ASP Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 980 SER Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1118 ASN Chi-restraints excluded: chain d residue 1119 THR Chi-restraints excluded: chain d residue 1135 LEU Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 268 ILE Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 331 ASN Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 347 ARG Chi-restraints excluded: chain e residue 359 LEU Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 393 SER Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 611 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 739 LEU Chi-restraints excluded: chain e residue 811 LEU Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 983 LEU Chi-restraints excluded: chain e residue 1005 ASN Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1050 VAL Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1066 VAL Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1719 optimal weight: 10.0000 chunk 200 optimal weight: 9.9990 chunk 1015 optimal weight: 0.4980 chunk 1302 optimal weight: 20.0000 chunk 1008 optimal weight: 0.9990 chunk 1501 optimal weight: 0.0970 chunk 995 optimal weight: 10.0000 chunk 1776 optimal weight: 5.9990 chunk 1111 optimal weight: 30.0000 chunk 1082 optimal weight: 8.9990 chunk 820 optimal weight: 8.9990 overall best weight: 3.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 229 ASN ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 550 GLN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1233 ASN C1244 GLN ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1033 HIS ** D1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 GLN E 625 ASN E 787 GLN ** E1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS H 160 HIS ** H 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 677 HIS ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 466 GLN ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 944 GLN R 22 GLN ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 279 GLN ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 519 ASN R1014 HIS R1018 GLN ** R1195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 584 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 726 ASN ** a 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 544 GLN a 558 ASN ** a 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 710 HIS ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 731 ASN ** c 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 710 HIS ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8159 moved from start: 0.5807 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 149806 Z= 0.255 Angle : 0.663 13.847 204646 Z= 0.327 Chirality : 0.045 0.356 23179 Planarity : 0.005 0.071 26460 Dihedral : 5.127 57.075 20440 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 13.35 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.78 % Favored : 93.20 % Rotamer: Outliers : 4.26 % Allowed : 20.64 % Favored : 75.10 % 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: -1.03 (0.06), residues: 18445 helix: 1.01 (0.07), residues: 6628 sheet: -1.12 (0.11), residues: 2070 loop : -1.87 (0.06), residues: 9747 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP L 82 HIS 0.020 0.001 HIS c 219 PHE 0.037 0.001 PHE L 716 TYR 0.034 0.002 TYR J 25 ARG 0.011 0.000 ARG E 242 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3664 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 690 poor density : 2974 time to evaluate : 12.289 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 94 GLU cc_start: 0.5891 (tp30) cc_final: 0.5686 (tp30) REVERT: 1 97 GLU cc_start: 0.7444 (tm-30) cc_final: 0.6975 (tm-30) REVERT: 1 117 LYS cc_start: 0.8997 (mptt) cc_final: 0.8647 (mmmt) REVERT: 1 142 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8091 (mm-30) REVERT: 2 51 GLU cc_start: 0.8136 (tt0) cc_final: 0.7865 (pm20) REVERT: 2 93 ASN cc_start: 0.6287 (OUTLIER) cc_final: 0.6068 (p0) REVERT: 2 131 ASN cc_start: 0.9159 (m-40) cc_final: 0.8760 (m-40) REVERT: 2 132 GLU cc_start: 0.8884 (tt0) cc_final: 0.8662 (tt0) REVERT: 3 64 LYS cc_start: 0.7859 (ptpp) cc_final: 0.7580 (ptpp) REVERT: 3 99 ARG cc_start: 0.8703 (mtp85) cc_final: 0.8225 (mtp85) REVERT: 3 101 GLU cc_start: 0.8436 (mt-10) cc_final: 0.8036 (mt-10) REVERT: 3 103 ASP cc_start: 0.8997 (m-30) cc_final: 0.8623 (m-30) REVERT: 3 112 ASP cc_start: 0.8139 (t0) cc_final: 0.7849 (t0) REVERT: 3 132 GLU cc_start: 0.8514 (tt0) cc_final: 0.8115 (tp30) REVERT: 4 53 TYR cc_start: 0.8813 (t80) cc_final: 0.8373 (t80) REVERT: 4 54 LYS cc_start: 0.8575 (tmtt) cc_final: 0.8254 (tmtt) REVERT: 4 73 MET cc_start: 0.8702 (pmm) cc_final: 0.7784 (ptp) REVERT: 4 119 GLN cc_start: 0.8820 (mt0) cc_final: 0.8122 (mt0) REVERT: 4 145 SER cc_start: 0.9123 (m) cc_final: 0.8656 (t) REVERT: 4 150 MET cc_start: 0.8283 (tpp) cc_final: 0.7871 (tpp) REVERT: 4 154 ILE cc_start: 0.8933 (mt) cc_final: 0.8507 (mt) REVERT: 5 131 ASN cc_start: 0.9521 (m-40) cc_final: 0.8874 (m110) REVERT: 5 159 SER cc_start: 0.9251 (t) cc_final: 0.9035 (p) REVERT: 5 163 SER cc_start: 0.9222 (p) cc_final: 0.8757 (p) REVERT: A 315 ASP cc_start: 0.9215 (t70) cc_final: 0.8973 (t0) REVERT: A 329 GLU cc_start: 0.8557 (mt-10) cc_final: 0.8293 (mt-10) REVERT: A 502 ASN cc_start: 0.8661 (t0) cc_final: 0.7951 (t0) REVERT: A 605 THR cc_start: 0.9317 (m) cc_final: 0.8822 (p) REVERT: A 609 ASP cc_start: 0.8470 (t0) cc_final: 0.8038 (t0) REVERT: A 655 MET cc_start: 0.9004 (tpp) cc_final: 0.8528 (tpt) REVERT: A 698 ASP cc_start: 0.7943 (t0) cc_final: 0.7687 (t0) REVERT: A 846 MET cc_start: 0.9316 (ppp) cc_final: 0.8962 (ppp) REVERT: A 1029 GLU cc_start: 0.8764 (tm-30) cc_final: 0.8399 (tm-30) REVERT: A 1082 ARG cc_start: 0.8951 (mtt90) cc_final: 0.7339 (ptt180) REVERT: A 1097 GLU cc_start: 0.8620 (tt0) cc_final: 0.8198 (tp30) REVERT: A 1135 LEU cc_start: 0.9204 (OUTLIER) cc_final: 0.8897 (pt) REVERT: A 1233 ASN cc_start: 0.8822 (t0) cc_final: 0.8467 (t0) REVERT: B 184 HIS cc_start: 0.7562 (OUTLIER) cc_final: 0.7358 (m-70) REVERT: B 243 LYS cc_start: 0.8493 (ptpp) cc_final: 0.8109 (ptpp) REVERT: B 361 MET cc_start: 0.9087 (tmm) cc_final: 0.8639 (tmm) REVERT: B 455 ASP cc_start: 0.8409 (p0) cc_final: 0.8108 (p0) REVERT: B 464 ARG cc_start: 0.4420 (mmt180) cc_final: 0.4034 (mmt180) REVERT: B 656 MET cc_start: 0.8434 (ptp) cc_final: 0.7917 (ptm) REVERT: B 720 ARG cc_start: 0.7952 (ttp80) cc_final: 0.7598 (ttm110) REVERT: B 732 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8342 (pp) REVERT: B 791 SER cc_start: 0.8567 (m) cc_final: 0.7889 (t) REVERT: B 855 ASP cc_start: 0.8659 (t0) cc_final: 0.8388 (t0) REVERT: B 890 LYS cc_start: 0.8542 (pttm) cc_final: 0.8292 (pttp) REVERT: B 1009 PHE cc_start: 0.8530 (m-80) cc_final: 0.8308 (m-80) REVERT: B 1029 GLU cc_start: 0.8195 (tm-30) cc_final: 0.7986 (tm-30) REVERT: B 1080 ASP cc_start: 0.8050 (p0) cc_final: 0.7338 (p0) REVERT: B 1093 MET cc_start: 0.9079 (mtt) cc_final: 0.8852 (mtt) REVERT: B 1101 MET cc_start: 0.4655 (pmm) cc_final: 0.3635 (pmm) REVERT: B 1140 GLU cc_start: 0.7556 (tp30) cc_final: 0.7146 (tp30) REVERT: B 1171 THR cc_start: 0.8913 (OUTLIER) cc_final: 0.8288 (p) REVERT: B 1230 GLU cc_start: 0.8252 (mp0) cc_final: 0.7823 (mp0) REVERT: C 398 ASP cc_start: 0.8207 (t0) cc_final: 0.7658 (t0) REVERT: C 400 GLU cc_start: 0.8916 (mm-30) cc_final: 0.7994 (mm-30) REVERT: C 435 ASP cc_start: 0.8345 (t0) cc_final: 0.8099 (t0) REVERT: C 440 MET cc_start: 0.8884 (OUTLIER) cc_final: 0.8425 (mpp) REVERT: C 455 ASP cc_start: 0.8187 (t0) cc_final: 0.7505 (t0) REVERT: C 537 GLN cc_start: 0.8734 (tp40) cc_final: 0.8443 (tp40) REVERT: C 550 GLN cc_start: 0.9012 (pm20) cc_final: 0.8475 (pm20) REVERT: C 634 LEU cc_start: 0.9188 (mm) cc_final: 0.8916 (mm) REVERT: C 641 ASP cc_start: 0.9436 (t0) cc_final: 0.8988 (t70) REVERT: C 659 PHE cc_start: 0.9141 (m-80) cc_final: 0.8886 (m-80) REVERT: C 667 GLN cc_start: 0.8393 (pm20) cc_final: 0.7809 (mt0) REVERT: C 807 THR cc_start: 0.9359 (m) cc_final: 0.9073 (p) REVERT: C 863 SER cc_start: 0.9321 (m) cc_final: 0.8867 (p) REVERT: C 890 LYS cc_start: 0.9223 (tmmt) cc_final: 0.8583 (tmmt) REVERT: C 894 ASP cc_start: 0.8318 (t0) cc_final: 0.7959 (t0) REVERT: C 967 GLU cc_start: 0.8760 (tp30) cc_final: 0.8350 (tp30) REVERT: C 978 ASP cc_start: 0.9093 (t70) cc_final: 0.8702 (t0) REVERT: C 1014 GLU cc_start: 0.5350 (mm-30) cc_final: 0.3958 (mm-30) REVERT: C 1022 ASP cc_start: 0.9133 (t70) cc_final: 0.8931 (t0) REVERT: C 1239 ASP cc_start: 0.8973 (m-30) cc_final: 0.8589 (p0) REVERT: D 364 GLU cc_start: 0.9321 (mm-30) cc_final: 0.8774 (tp30) REVERT: D 446 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7988 (mt-10) REVERT: D 449 ASP cc_start: 0.8607 (m-30) cc_final: 0.8294 (m-30) REVERT: D 525 ILE cc_start: 0.9307 (OUTLIER) cc_final: 0.9080 (tp) REVERT: D 550 GLN cc_start: 0.8642 (pt0) cc_final: 0.8355 (pm20) REVERT: D 582 ARG cc_start: 0.8464 (OUTLIER) cc_final: 0.8126 (mmp80) REVERT: D 634 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8572 (mt) REVERT: D 720 ARG cc_start: 0.8225 (tmm160) cc_final: 0.7506 (tmm160) REVERT: D 846 MET cc_start: 0.8804 (tmm) cc_final: 0.8334 (tmm) REVERT: D 878 ASP cc_start: 0.7782 (t0) cc_final: 0.7223 (t0) REVERT: D 896 VAL cc_start: 0.8890 (OUTLIER) cc_final: 0.8662 (m) REVERT: D 906 TYR cc_start: 0.9062 (t80) cc_final: 0.8574 (t80) REVERT: D 967 GLU cc_start: 0.8497 (tp30) cc_final: 0.8148 (tp30) REVERT: D 978 ASP cc_start: 0.8763 (t70) cc_final: 0.8311 (t70) REVERT: D 1014 GLU cc_start: 0.5708 (mm-30) cc_final: 0.5130 (mm-30) REVERT: D 1022 ASP cc_start: 0.8911 (t0) cc_final: 0.8424 (t0) REVERT: D 1080 ASP cc_start: 0.7894 (t0) cc_final: 0.7587 (t70) REVERT: E 293 GLN cc_start: 0.8555 (mt0) cc_final: 0.8248 (mt0) REVERT: E 302 SER cc_start: 0.9322 (m) cc_final: 0.8912 (p) REVERT: E 319 ASP cc_start: 0.9035 (t0) cc_final: 0.8601 (t0) REVERT: E 375 HIS cc_start: 0.9238 (OUTLIER) cc_final: 0.8633 (p90) REVERT: E 435 ASP cc_start: 0.8269 (t0) cc_final: 0.7975 (t0) REVERT: E 444 MET cc_start: 0.8842 (mmt) cc_final: 0.8475 (mmt) REVERT: E 523 MET cc_start: 0.9434 (tmm) cc_final: 0.9058 (ttt) REVERT: E 780 ARG cc_start: 0.8521 (mmp80) cc_final: 0.8247 (mmp80) REVERT: E 781 TYR cc_start: 0.8198 (m-10) cc_final: 0.7632 (m-10) REVERT: E 812 GLN cc_start: 0.9115 (OUTLIER) cc_final: 0.8015 (tm-30) REVERT: E 846 MET cc_start: 0.9097 (ppp) cc_final: 0.8666 (ppp) REVERT: E 978 ASP cc_start: 0.8899 (t0) cc_final: 0.8556 (t0) REVERT: E 985 GLU cc_start: 0.8675 (mm-30) cc_final: 0.8060 (mm-30) REVERT: E 1023 CYS cc_start: 0.9376 (m) cc_final: 0.8812 (m) REVERT: E 1029 GLU cc_start: 0.8946 (tp30) cc_final: 0.8725 (tp30) REVERT: E 1087 MET cc_start: 0.8927 (ttp) cc_final: 0.8706 (ttm) REVERT: E 1181 MET cc_start: 0.8982 (ttp) cc_final: 0.8562 (ttm) REVERT: H 69 ASP cc_start: 0.6584 (t0) cc_final: 0.6280 (t0) REVERT: H 81 GLN cc_start: 0.8989 (mp10) cc_final: 0.8687 (mp10) REVERT: H 86 MET cc_start: 0.7864 (ttp) cc_final: 0.7620 (mtp) REVERT: H 112 ASN cc_start: 0.7325 (m-40) cc_final: 0.6698 (m-40) REVERT: H 142 MET cc_start: 0.5873 (tmm) cc_final: 0.5383 (pmm) REVERT: H 155 GLN cc_start: 0.8006 (pm20) cc_final: 0.7719 (pm20) REVERT: H 175 MET cc_start: 0.5621 (mmm) cc_final: 0.5132 (mmm) REVERT: H 183 ASP cc_start: 0.7627 (t70) cc_final: 0.7080 (t0) REVERT: H 195 TYR cc_start: 0.8288 (p90) cc_final: 0.7855 (p90) REVERT: H 271 ARG cc_start: 0.8714 (mmm-85) cc_final: 0.7973 (mmt180) REVERT: H 278 ARG cc_start: 0.5948 (mtm180) cc_final: 0.5539 (ttm-80) REVERT: H 367 TYR cc_start: 0.8417 (t80) cc_final: 0.8124 (t80) REVERT: H 372 ARG cc_start: 0.7941 (ttt-90) cc_final: 0.7732 (ttt-90) REVERT: H 379 MET cc_start: 0.7483 (mpp) cc_final: 0.6346 (mtp) REVERT: H 409 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7396 (mt-10) REVERT: H 419 GLN cc_start: 0.7931 (tt0) cc_final: 0.7196 (tm-30) REVERT: H 553 ASP cc_start: 0.6919 (t0) cc_final: 0.6475 (t0) REVERT: H 718 ASN cc_start: 0.8922 (m110) cc_final: 0.7758 (p0) REVERT: H 719 MET cc_start: 0.6035 (pp-130) cc_final: 0.5318 (ppp) REVERT: H 731 CYS cc_start: 0.8432 (m) cc_final: 0.8073 (m) REVERT: H 799 ASN cc_start: 0.8749 (m-40) cc_final: 0.8433 (p0) REVERT: H 814 GLU cc_start: 0.9233 (tp30) cc_final: 0.8976 (tm-30) REVERT: H 899 LYS cc_start: 0.8079 (mttt) cc_final: 0.7695 (tppt) REVERT: H 944 GLN cc_start: 0.8199 (mm110) cc_final: 0.7836 (mm110) REVERT: H 950 LYS cc_start: 0.7805 (ttmt) cc_final: 0.7455 (tppt) REVERT: H 987 ASP cc_start: 0.6520 (OUTLIER) cc_final: 0.6287 (p0) REVERT: I 43 TRP cc_start: 0.8134 (p-90) cc_final: 0.7760 (p90) REVERT: I 200 TYR cc_start: 0.7076 (m-80) cc_final: 0.6515 (m-80) REVERT: I 237 THR cc_start: 0.8128 (t) cc_final: 0.7517 (p) REVERT: I 241 MET cc_start: 0.7488 (ttt) cc_final: 0.7043 (ttt) REVERT: I 247 HIS cc_start: 0.8257 (m90) cc_final: 0.7916 (m90) REVERT: I 409 GLU cc_start: 0.8797 (mm-30) cc_final: 0.8367 (mp0) REVERT: I 425 ASP cc_start: 0.8007 (t0) cc_final: 0.7190 (m-30) REVERT: I 459 THR cc_start: 0.8443 (OUTLIER) cc_final: 0.8230 (t) REVERT: I 525 ASP cc_start: 0.8225 (p0) cc_final: 0.7481 (p0) REVERT: I 578 VAL cc_start: 0.7256 (OUTLIER) cc_final: 0.7019 (p) REVERT: I 632 LEU cc_start: 0.9254 (mp) cc_final: 0.8898 (mp) REVERT: I 731 CYS cc_start: 0.8167 (m) cc_final: 0.7843 (m) REVERT: I 888 CYS cc_start: 0.5216 (t) cc_final: 0.4970 (t) REVERT: I 901 MET cc_start: 0.8109 (ptt) cc_final: 0.7869 (pmm) REVERT: I 946 ASN cc_start: 0.8501 (m-40) cc_final: 0.7648 (t0) REVERT: I 1019 MET cc_start: 0.8396 (ptt) cc_final: 0.7699 (ptp) REVERT: J 23 ARG cc_start: 0.8196 (ptt-90) cc_final: 0.7018 (ttt180) REVERT: J 43 TRP cc_start: 0.8474 (p90) cc_final: 0.8255 (p90) REVERT: J 127 GLN cc_start: 0.7415 (mm110) cc_final: 0.6949 (mm110) REVERT: J 205 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8373 (tt0) REVERT: J 217 SER cc_start: 0.8874 (p) cc_final: 0.8363 (m) REVERT: J 247 HIS cc_start: 0.8563 (m-70) cc_final: 0.7983 (m-70) REVERT: J 250 ASN cc_start: 0.5039 (OUTLIER) cc_final: 0.4477 (p0) REVERT: J 291 TYR cc_start: 0.7594 (t80) cc_final: 0.7146 (t80) REVERT: J 301 LEU cc_start: 0.7000 (mp) cc_final: 0.6645 (mp) REVERT: J 348 GLU cc_start: 0.8262 (mp0) cc_final: 0.8006 (mp0) REVERT: J 409 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8482 (tp30) REVERT: J 413 MET cc_start: 0.7726 (tpt) cc_final: 0.7390 (tpt) REVERT: J 440 ASP cc_start: 0.8041 (t0) cc_final: 0.7685 (m-30) REVERT: J 639 MET cc_start: 0.8141 (mtm) cc_final: 0.7830 (ptm) REVERT: J 656 PHE cc_start: 0.7197 (m-80) cc_final: 0.6849 (m-80) REVERT: J 684 LEU cc_start: 0.8654 (OUTLIER) cc_final: 0.8407 (tt) REVERT: J 889 MET cc_start: 0.7470 (mmm) cc_final: 0.7157 (mmm) REVERT: J 901 MET cc_start: 0.8625 (mtm) cc_final: 0.7915 (pmm) REVERT: J 970 CYS cc_start: 0.9009 (t) cc_final: 0.7878 (p) REVERT: J 997 GLU cc_start: 0.9251 (mt-10) cc_final: 0.8950 (mm-30) REVERT: K 8 ARG cc_start: 0.7660 (ptt90) cc_final: 0.7422 (ptt90) REVERT: K 23 ARG cc_start: 0.7819 (ptt-90) cc_final: 0.6803 (ttt180) REVERT: K 24 HIS cc_start: 0.6502 (m-70) cc_final: 0.5856 (m-70) REVERT: K 127 GLN cc_start: 0.7346 (pp30) cc_final: 0.7037 (pp30) REVERT: K 160 HIS cc_start: 0.6722 (m-70) cc_final: 0.6213 (m170) REVERT: K 223 HIS cc_start: 0.7656 (OUTLIER) cc_final: 0.6950 (t-90) REVERT: K 247 HIS cc_start: 0.8112 (m90) cc_final: 0.7541 (m90) REVERT: K 269 ARG cc_start: 0.8789 (mmt90) cc_final: 0.8313 (mmp80) REVERT: K 325 ARG cc_start: 0.8575 (ttt-90) cc_final: 0.8160 (ttm-80) REVERT: K 349 ARG cc_start: 0.0088 (mtt180) cc_final: -0.1596 (ttm170) REVERT: K 409 GLU cc_start: 0.8658 (mp0) cc_final: 0.8372 (mp0) REVERT: K 411 ASP cc_start: 0.9110 (t0) cc_final: 0.8633 (m-30) REVERT: K 413 MET cc_start: 0.8226 (mmm) cc_final: 0.7486 (mmt) REVERT: K 417 LEU cc_start: 0.8928 (mm) cc_final: 0.8364 (tp) REVERT: K 423 ARG cc_start: 0.7676 (ttm-80) cc_final: 0.7259 (ttm-80) REVERT: K 425 ASP cc_start: 0.8690 (t0) cc_final: 0.8058 (m-30) REVERT: K 433 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7660 (pm20) REVERT: K 486 ASP cc_start: 0.9209 (m-30) cc_final: 0.8813 (m-30) REVERT: K 631 ILE cc_start: 0.8795 (mm) cc_final: 0.8388 (pt) REVERT: K 719 MET cc_start: 0.7218 (pp-130) cc_final: 0.6384 (ppp) REVERT: K 903 PHE cc_start: 0.7023 (OUTLIER) cc_final: 0.5934 (m-10) REVERT: K 989 ARG cc_start: 0.8553 (mtt180) cc_final: 0.8114 (mtm-85) REVERT: K 1010 GLU cc_start: 0.9102 (mt-10) cc_final: 0.8716 (pt0) REVERT: K 1019 MET cc_start: 0.6842 (pmm) cc_final: 0.6250 (pmm) REVERT: L 23 ARG cc_start: 0.8003 (ptt-90) cc_final: 0.6749 (ptm-80) REVERT: L 84 GLN cc_start: 0.7994 (mt0) cc_final: 0.7499 (mt0) REVERT: L 88 GLU cc_start: 0.6835 (pp20) cc_final: 0.6580 (pp20) REVERT: L 101 TYR cc_start: 0.8212 (OUTLIER) cc_final: 0.7484 (t80) REVERT: L 200 TYR cc_start: 0.8080 (m-80) cc_final: 0.7388 (m-80) REVERT: L 205 GLU cc_start: 0.8822 (tp30) cc_final: 0.8280 (tp30) REVERT: L 209 ARG cc_start: 0.4149 (ttt180) cc_final: 0.3448 (mmm160) REVERT: L 240 GLN cc_start: 0.8236 (mt0) cc_final: 0.8004 (mt0) REVERT: L 247 HIS cc_start: 0.8095 (m90) cc_final: 0.7817 (m90) REVERT: L 274 GLN cc_start: 0.8573 (mt0) cc_final: 0.8108 (pm20) REVERT: L 337 ASP cc_start: 0.7167 (m-30) cc_final: 0.6589 (t0) REVERT: L 347 GLN cc_start: 0.7815 (mm-40) cc_final: 0.7165 (mt0) REVERT: L 349 ARG cc_start: -0.0892 (mtt180) cc_final: -0.1576 (mtt180) REVERT: L 413 MET cc_start: 0.8716 (tpp) cc_final: 0.8021 (mpp) REVERT: L 419 GLN cc_start: 0.8561 (tm-30) cc_final: 0.7716 (tm-30) REVERT: L 495 GLN cc_start: 0.8225 (mm-40) cc_final: 0.7927 (tt0) REVERT: L 497 ILE cc_start: 0.7827 (pt) cc_final: 0.7386 (mp) REVERT: L 525 ASP cc_start: 0.8309 (p0) cc_final: 0.7963 (p0) REVERT: L 534 MET cc_start: 0.9320 (mmm) cc_final: 0.8907 (mmm) REVERT: L 537 LYS cc_start: 0.8924 (mmmt) cc_final: 0.8659 (mmmt) REVERT: L 650 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7682 (tt0) REVERT: L 708 ILE cc_start: 0.7761 (pt) cc_final: 0.7126 (pt) REVERT: L 746 SER cc_start: 0.8708 (t) cc_final: 0.8375 (p) REVERT: L 809 MET cc_start: 0.8992 (ptp) cc_final: 0.8489 (ptp) REVERT: L 812 ASN cc_start: 0.8763 (m-40) cc_final: 0.8501 (m110) REVERT: L 823 ASP cc_start: 0.7395 (t0) cc_final: 0.6838 (m-30) REVERT: L 997 GLU cc_start: 0.8696 (mt-10) cc_final: 0.8469 (mm-30) REVERT: R 37 PHE cc_start: 0.8917 (OUTLIER) cc_final: 0.8117 (m-80) REVERT: R 56 MET cc_start: 0.8224 (mtm) cc_final: 0.8013 (mmm) REVERT: R 86 TYR cc_start: 0.7822 (m-10) cc_final: 0.7527 (m-10) REVERT: R 90 ASP cc_start: 0.8725 (t0) cc_final: 0.8018 (t0) REVERT: R 192 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8168 (mm-30) REVERT: R 216 TRP cc_start: 0.8689 (m-90) cc_final: 0.8389 (m-90) REVERT: R 240 GLN cc_start: 0.9060 (tp40) cc_final: 0.8794 (tp40) REVERT: R 287 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7639 (pp20) REVERT: R 387 GLN cc_start: 0.9068 (tm-30) cc_final: 0.8448 (tm-30) REVERT: R 394 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7461 (mm-30) REVERT: R 454 GLN cc_start: 0.9229 (tp-100) cc_final: 0.8848 (tm-30) REVERT: R 529 MET cc_start: 0.7031 (ptp) cc_final: 0.5893 (ppp) REVERT: R 551 TYR cc_start: 0.8964 (t80) cc_final: 0.8704 (t80) REVERT: R 556 SER cc_start: 0.7876 (m) cc_final: 0.7387 (t) REVERT: R 636 ARG cc_start: 0.8617 (mtp180) cc_final: 0.8341 (mtp-110) REVERT: R 661 TYR cc_start: 0.8235 (m-80) cc_final: 0.7642 (m-80) REVERT: R 679 THR cc_start: 0.9257 (p) cc_final: 0.8953 (t) REVERT: R 704 THR cc_start: 0.8498 (m) cc_final: 0.8191 (p) REVERT: R 713 ASP cc_start: 0.8588 (t70) cc_final: 0.8264 (t70) REVERT: R 766 GLU cc_start: 0.9073 (pp20) cc_final: 0.8743 (pt0) REVERT: R 776 ASP cc_start: 0.7616 (p0) cc_final: 0.6811 (p0) REVERT: R 780 GLU cc_start: 0.8839 (tt0) cc_final: 0.8308 (tt0) REVERT: R 786 PHE cc_start: 0.9210 (m-80) cc_final: 0.8941 (m-80) REVERT: R 820 GLN cc_start: 0.8472 (OUTLIER) cc_final: 0.7954 (mt0) REVERT: R 829 VAL cc_start: 0.8557 (t) cc_final: 0.8333 (t) REVERT: R 886 TRP cc_start: 0.8282 (m100) cc_final: 0.7490 (m100) REVERT: R 910 MET cc_start: 0.8931 (ttp) cc_final: 0.8697 (mtm) REVERT: R 919 TYR cc_start: 0.8216 (m-80) cc_final: 0.7887 (m-10) REVERT: R 976 ASP cc_start: 0.8509 (m-30) cc_final: 0.7741 (t0) REVERT: R 995 TRP cc_start: 0.9182 (t-100) cc_final: 0.8863 (t-100) REVERT: R 1147 MET cc_start: 0.8440 (mmt) cc_final: 0.7818 (mmm) REVERT: U 334 GLU cc_start: 0.7069 (OUTLIER) cc_final: 0.6768 (mm-30) REVERT: U 362 THR cc_start: 0.8453 (m) cc_final: 0.8030 (p) REVERT: U 377 MET cc_start: 0.7694 (mmt) cc_final: 0.6917 (mmm) REVERT: U 437 MET cc_start: 0.8661 (tpp) cc_final: 0.8439 (tpp) REVERT: U 439 ARG cc_start: 0.8817 (tpt90) cc_final: 0.8390 (tpt90) REVERT: U 452 MET cc_start: 0.7250 (OUTLIER) cc_final: 0.6616 (pmm) REVERT: U 453 GLU cc_start: 0.6906 (mt-10) cc_final: 0.6528 (mm-30) REVERT: U 474 ASP cc_start: 0.8039 (p0) cc_final: 0.7671 (t70) REVERT: U 490 ASP cc_start: 0.7664 (OUTLIER) cc_final: 0.6976 (p0) REVERT: U 553 GLU cc_start: 0.9208 (mp0) cc_final: 0.8700 (mp0) REVERT: U 557 MET cc_start: 0.7720 (mtt) cc_final: 0.7500 (mtt) REVERT: U 584 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7436 (mm-40) REVERT: U 695 LYS cc_start: 0.9060 (tptt) cc_final: 0.8630 (tttm) REVERT: U 711 MET cc_start: 0.4838 (ppp) cc_final: 0.4237 (ppp) REVERT: a 263 CYS cc_start: 0.8251 (t) cc_final: 0.7834 (t) REVERT: a 324 MET cc_start: 0.7685 (ppp) cc_final: 0.7038 (ppp) REVERT: a 337 GLN cc_start: 0.8763 (tp40) cc_final: 0.8540 (tp40) REVERT: a 394 LEU cc_start: 0.9498 (mm) cc_final: 0.9242 (mt) REVERT: a 444 MET cc_start: 0.3848 (mpp) cc_final: 0.3482 (mmt) REVERT: a 538 ASP cc_start: 0.8481 (m-30) cc_final: 0.8244 (m-30) REVERT: a 628 ASP cc_start: 0.8635 (t0) cc_final: 0.8190 (t0) REVERT: a 804 LYS cc_start: 0.9286 (ptmt) cc_final: 0.9002 (ptpp) REVERT: a 806 MET cc_start: 0.9396 (mmt) cc_final: 0.9068 (mmt) REVERT: a 825 MET cc_start: 0.9183 (mmt) cc_final: 0.8925 (mmm) REVERT: a 956 ARG cc_start: 0.7871 (mmp-170) cc_final: 0.7201 (mmt180) REVERT: a 994 MET cc_start: 0.9182 (ppp) cc_final: 0.8659 (ppp) REVERT: a 1056 TRP cc_start: 0.8749 (p90) cc_final: 0.8275 (p90) REVERT: a 1218 GLN cc_start: 0.7587 (pm20) cc_final: 0.7321 (pt0) REVERT: b 251 ASP cc_start: 0.7910 (t0) cc_final: 0.7493 (t0) REVERT: b 272 VAL cc_start: 0.9483 (t) cc_final: 0.9248 (p) REVERT: b 313 ASN cc_start: 0.9084 (m-40) cc_final: 0.8861 (m-40) REVERT: b 350 ASN cc_start: 0.9498 (t0) cc_final: 0.9011 (t0) REVERT: b 485 GLU cc_start: 0.8453 (tt0) cc_final: 0.8038 (tt0) REVERT: b 490 TYR cc_start: 0.9016 (m-10) cc_final: 0.8807 (m-80) REVERT: b 557 SER cc_start: 0.9294 (m) cc_final: 0.8991 (p) REVERT: b 636 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.8782 (mm) REVERT: b 641 ASP cc_start: 0.8772 (t70) cc_final: 0.8469 (t70) REVERT: b 739 LEU cc_start: 0.9363 (tp) cc_final: 0.9130 (tp) REVERT: b 890 LYS cc_start: 0.9164 (pttp) cc_final: 0.8944 (pttm) REVERT: b 981 ASP cc_start: 0.8273 (p0) cc_final: 0.8046 (p0) REVERT: b 1117 MET cc_start: 0.8754 (mmm) cc_final: 0.8319 (mmm) REVERT: b 1191 SER cc_start: 0.9212 (m) cc_final: 0.8598 (p) REVERT: b 1203 GLU cc_start: 0.2760 (mm-30) cc_final: 0.1876 (mm-30) REVERT: b 1230 GLU cc_start: 0.8733 (OUTLIER) cc_final: 0.8174 (pm20) REVERT: b 1244 GLN cc_start: 0.9227 (pt0) cc_final: 0.8919 (pt0) REVERT: c 272 VAL cc_start: 0.9254 (t) cc_final: 0.8920 (m) REVERT: c 293 GLN cc_start: 0.8749 (mp10) cc_final: 0.8228 (mp10) REVERT: c 364 GLU cc_start: 0.8965 (tp30) cc_final: 0.8670 (tp30) REVERT: c 400 GLU cc_start: 0.8816 (mp0) cc_final: 0.8230 (tt0) REVERT: c 466 MET cc_start: 0.8940 (tpp) cc_final: 0.8577 (tpp) REVERT: c 572 SER cc_start: 0.8835 (t) cc_final: 0.8284 (p) REVERT: c 709 ILE cc_start: 0.9358 (mm) cc_final: 0.9012 (mm) REVERT: c 818 GLU cc_start: 0.8150 (mt-10) cc_final: 0.7811 (mt-10) REVERT: c 867 THR cc_start: 0.8638 (OUTLIER) cc_final: 0.7571 (p) REVERT: c 901 TYR cc_start: 0.8761 (m-80) cc_final: 0.8357 (m-10) REVERT: c 921 ASP cc_start: 0.9155 (m-30) cc_final: 0.8878 (m-30) REVERT: c 1044 ASP cc_start: 0.8407 (OUTLIER) cc_final: 0.7948 (p0) REVERT: c 1093 MET cc_start: 0.8842 (mmt) cc_final: 0.7840 (mmm) REVERT: c 1140 GLU cc_start: 0.8968 (mt-10) cc_final: 0.8724 (mt-10) REVERT: c 1154 ARG cc_start: 0.8935 (OUTLIER) cc_final: 0.8571 (ptt-90) REVERT: c 1169 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8851 (mm-30) REVERT: c 1199 ILE cc_start: 0.9359 (mp) cc_final: 0.9132 (mp) REVERT: c 1203 GLU cc_start: 0.8630 (pt0) cc_final: 0.8064 (pm20) REVERT: c 1249 GLU cc_start: 0.8554 (mp0) cc_final: 0.8068 (pm20) REVERT: c 1262 TYR cc_start: 0.9097 (m-10) cc_final: 0.7721 (m-10) REVERT: d 195 ASP cc_start: 0.9087 (m-30) cc_final: 0.8769 (m-30) REVERT: d 229 ASN cc_start: 0.9233 (p0) cc_final: 0.9023 (p0) REVERT: d 243 LYS cc_start: 0.8863 (mmpt) cc_final: 0.8390 (mmtt) REVERT: d 329 GLU cc_start: 0.7984 (pm20) cc_final: 0.7769 (pm20) REVERT: d 364 GLU cc_start: 0.9172 (mm-30) cc_final: 0.8714 (tp30) REVERT: d 466 MET cc_start: 0.8981 (tpp) cc_final: 0.8735 (tpp) REVERT: d 557 SER cc_start: 0.8553 (t) cc_final: 0.7962 (p) REVERT: d 558 ASN cc_start: 0.9240 (m-40) cc_final: 0.8810 (m110) REVERT: d 565 GLU cc_start: 0.8096 (tp30) cc_final: 0.7748 (mm-30) REVERT: d 587 ASP cc_start: 0.9269 (t0) cc_final: 0.8860 (t0) REVERT: d 624 GLU cc_start: 0.8520 (mp0) cc_final: 0.8303 (mp0) REVERT: d 665 ASP cc_start: 0.9264 (OUTLIER) cc_final: 0.8891 (p0) REVERT: d 886 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.9060 (tt) REVERT: d 1127 ASP cc_start: 0.8682 (p0) cc_final: 0.8211 (p0) REVERT: d 1131 LYS cc_start: 0.8972 (ttmt) cc_final: 0.8619 (ttmt) REVERT: d 1169 GLU cc_start: 0.9212 (mm-30) cc_final: 0.8634 (mt-10) REVERT: d 1181 MET cc_start: 0.8770 (ttp) cc_final: 0.8433 (ttp) REVERT: d 1199 ILE cc_start: 0.9263 (tp) cc_final: 0.8834 (pt) REVERT: d 1252 ASP cc_start: 0.8216 (t0) cc_final: 0.7737 (t0) REVERT: d 1255 ASN cc_start: 0.8262 (m110) cc_final: 0.7470 (m110) REVERT: e 222 GLU cc_start: 0.5721 (pm20) cc_final: 0.5379 (pm20) REVERT: e 329 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8557 (mm-30) REVERT: e 406 MET cc_start: 0.8960 (mtm) cc_final: 0.8718 (mtm) REVERT: e 438 GLN cc_start: 0.9099 (tp40) cc_final: 0.8646 (tp40) REVERT: e 480 GLU cc_start: 0.8426 (pp20) cc_final: 0.7761 (pp20) REVERT: e 513 GLU cc_start: 0.8527 (mp0) cc_final: 0.7868 (mp0) REVERT: e 582 ARG cc_start: 0.8497 (mtm110) cc_final: 0.8208 (mtm110) REVERT: e 615 LYS cc_start: 0.8853 (ptmm) cc_final: 0.8492 (tptt) REVERT: e 628 ASP cc_start: 0.8994 (m-30) cc_final: 0.8302 (m-30) REVERT: e 641 ASP cc_start: 0.8281 (t0) cc_final: 0.7841 (t0) REVERT: e 664 MET cc_start: 0.8228 (mtp) cc_final: 0.8024 (mtp) REVERT: e 689 MET cc_start: 0.8761 (tpp) cc_final: 0.8435 (mmm) REVERT: e 758 THR cc_start: 0.9266 (m) cc_final: 0.8889 (p) REVERT: e 839 ASP cc_start: 0.7929 (t0) cc_final: 0.7650 (t0) REVERT: e 908 MET cc_start: 0.8667 (tpp) cc_final: 0.8434 (ttp) REVERT: e 956 ARG cc_start: 0.8683 (mtm-85) cc_final: 0.8430 (mtm-85) REVERT: e 981 ASP cc_start: 0.8896 (t0) cc_final: 0.8451 (t70) REVERT: e 982 MET cc_start: 0.8915 (tmm) cc_final: 0.8071 (tmm) REVERT: e 994 MET cc_start: 0.9334 (ppp) cc_final: 0.8393 (ppp) REVERT: e 1029 GLU cc_start: 0.8662 (tt0) cc_final: 0.8406 (tm-30) REVERT: e 1087 MET cc_start: 0.9565 (mmm) cc_final: 0.9354 (mmm) REVERT: e 1100 MET cc_start: 0.4905 (ttt) cc_final: 0.4494 (tpt) REVERT: e 1117 MET cc_start: 0.9270 (mmp) cc_final: 0.9016 (mmt) REVERT: e 1127 ASP cc_start: 0.9011 (m-30) cc_final: 0.8780 (m-30) REVERT: e 1134 GLU cc_start: 0.8691 (mp0) cc_final: 0.8475 (mp0) outliers start: 690 outliers final: 534 residues processed: 3394 average time/residue: 1.1691 time to fit residues: 7118.9143 Evaluate side-chains 3399 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 567 poor density : 2832 time to evaluate : 12.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 1 residue 59 ILE Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 136 SER Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 1 residue 161 ILE Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 49 ASN Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 93 ASN Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 133 LEU Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 3 residue 136 SER Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain 5 residue 156 GLU Chi-restraints excluded: chain A residue 152 THR Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 320 SER Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 616 ASP Chi-restraints excluded: chain A residue 672 SER Chi-restraints excluded: chain A residue 704 GLN Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 849 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 925 CYS Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1135 LEU Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1187 ASP Chi-restraints excluded: chain A residue 1189 ASP Chi-restraints excluded: chain A residue 1212 THR Chi-restraints excluded: chain A residue 1249 GLU Chi-restraints excluded: chain A residue 1251 VAL Chi-restraints excluded: chain A residue 1270 VAL Chi-restraints excluded: chain A residue 1272 MET Chi-restraints excluded: chain B residue 184 HIS Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 603 VAL Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 727 PHE Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 737 GLU Chi-restraints excluded: chain B residue 751 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 772 MET Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1102 VAL Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1208 SER Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 440 MET Chi-restraints excluded: chain C residue 460 SER Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 519 ILE Chi-restraints excluded: chain C residue 540 SER Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 686 ARG Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 905 ILE Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 954 SER Chi-restraints excluded: chain C residue 982 MET Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1044 ASP Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1212 THR Chi-restraints excluded: chain C residue 1244 GLN Chi-restraints excluded: chain D residue 225 SER Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 435 ASP Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 458 THR Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 582 ARG Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 729 SER Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 770 GLU Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 821 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 896 VAL Chi-restraints excluded: chain D residue 932 VAL Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1192 SER Chi-restraints excluded: chain D residue 1200 ILE Chi-restraints excluded: chain D residue 1252 ASP Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 347 ARG Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 469 LEU Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 555 ILE Chi-restraints excluded: chain E residue 580 LYS Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 639 THR Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 811 LEU Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 833 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 886 LEU Chi-restraints excluded: chain E residue 887 LEU Chi-restraints excluded: chain E residue 899 VAL Chi-restraints excluded: chain E residue 903 ASP Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 981 ASP Chi-restraints excluded: chain E residue 1052 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1102 VAL Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1199 ILE Chi-restraints excluded: chain E residue 1216 SER Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 194 ASP Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 279 LEU Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 365 THR Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 458 ASP Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 581 VAL Chi-restraints excluded: chain H residue 665 THR Chi-restraints excluded: chain H residue 725 VAL Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 826 LEU Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 926 VAL Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 987 ASP Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 1019 MET Chi-restraints excluded: chain I residue 3 ASN Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 173 LEU Chi-restraints excluded: chain I residue 201 SER Chi-restraints excluded: chain I residue 235 LEU Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 301 LEU Chi-restraints excluded: chain I residue 304 LEU Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 420 LEU Chi-restraints excluded: chain I residue 459 THR Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 720 THR Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 945 THR Chi-restraints excluded: chain I residue 984 LEU Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 193 SER Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 466 GLN Chi-restraints excluded: chain J residue 577 ASP Chi-restraints excluded: chain J residue 620 THR Chi-restraints excluded: chain J residue 676 ASP Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 697 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 946 ASN Chi-restraints excluded: chain J residue 963 MET Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain J residue 1011 LEU Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 60 PHE Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 223 HIS Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 328 SER Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 562 LEU Chi-restraints excluded: chain K residue 581 VAL Chi-restraints excluded: chain K residue 709 ILE Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 718 ASN Chi-restraints excluded: chain K residue 731 CYS Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 759 SER Chi-restraints excluded: chain K residue 821 ASP Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 903 PHE Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 101 TYR Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 135 LEU Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 166 VAL Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 235 LEU Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 420 LEU Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 738 ARG Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 933 ILE Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 6 LEU Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 318 THR Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 347 LEU Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 567 VAL Chi-restraints excluded: chain R residue 583 ASN Chi-restraints excluded: chain R residue 599 LEU Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 672 ASP Chi-restraints excluded: chain R residue 716 VAL Chi-restraints excluded: chain R residue 723 LEU Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 787 ILE Chi-restraints excluded: chain R residue 820 GLN Chi-restraints excluded: chain R residue 888 PHE Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1039 MET Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1150 LEU Chi-restraints excluded: chain R residue 1186 SER Chi-restraints excluded: chain R residue 1194 LYS Chi-restraints excluded: chain R residue 1221 ILE Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain U residue 250 SER Chi-restraints excluded: chain U residue 292 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 386 SER Chi-restraints excluded: chain U residue 417 SER Chi-restraints excluded: chain U residue 452 MET Chi-restraints excluded: chain U residue 490 ASP Chi-restraints excluded: chain U residue 533 GLU Chi-restraints excluded: chain U residue 543 LEU Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 576 TYR Chi-restraints excluded: chain U residue 595 LEU Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 670 THR Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 312 SER Chi-restraints excluded: chain a residue 359 LEU Chi-restraints excluded: chain a residue 372 LEU Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 509 ILE Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 821 VAL Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 839 ASP Chi-restraints excluded: chain a residue 847 VAL Chi-restraints excluded: chain a residue 908 MET Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 987 LEU Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1105 GLU Chi-restraints excluded: chain a residue 1114 LEU Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1247 LEU Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 236 SER Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 729 SER Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 822 ILE Chi-restraints excluded: chain b residue 887 LEU Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1055 LEU Chi-restraints excluded: chain b residue 1112 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1178 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1252 ASP Chi-restraints excluded: chain b residue 1268 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 225 SER Chi-restraints excluded: chain c residue 256 VAL Chi-restraints excluded: chain c residue 513 GLU Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 632 LEU Chi-restraints excluded: chain c residue 687 CYS Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 701 ILE Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 850 THR Chi-restraints excluded: chain c residue 867 THR Chi-restraints excluded: chain c residue 975 THR Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1044 ASP Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1154 ARG Chi-restraints excluded: chain c residue 1175 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1272 MET Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 272 VAL Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 339 LEU Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 605 THR Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 738 VAL Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 870 THR Chi-restraints excluded: chain d residue 878 ASP Chi-restraints excluded: chain d residue 886 LEU Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 945 VAL Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 980 SER Chi-restraints excluded: chain d residue 1084 SER Chi-restraints excluded: chain d residue 1118 ASN Chi-restraints excluded: chain d residue 1119 THR Chi-restraints excluded: chain d residue 1135 LEU Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 267 LYS Chi-restraints excluded: chain e residue 268 ILE Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 331 ASN Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 347 ARG Chi-restraints excluded: chain e residue 359 LEU Chi-restraints excluded: chain e residue 364 GLU Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 611 SER Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 739 LEU Chi-restraints excluded: chain e residue 802 LEU Chi-restraints excluded: chain e residue 811 LEU Chi-restraints excluded: chain e residue 841 ASP Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 983 LEU Chi-restraints excluded: chain e residue 1005 ASN Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1066 VAL Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1216 SER Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Chi-restraints excluded: chain e residue 1264 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1098 optimal weight: 0.9980 chunk 709 optimal weight: 9.9990 chunk 1060 optimal weight: 0.9990 chunk 535 optimal weight: 0.6980 chunk 349 optimal weight: 9.9990 chunk 344 optimal weight: 9.9990 chunk 1129 optimal weight: 7.9990 chunk 1210 optimal weight: 8.9990 chunk 878 optimal weight: 1.9990 chunk 165 optimal weight: 3.9990 chunk 1396 optimal weight: 1.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 3 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 49 ASN ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 544 GLN A 550 GLN ** A1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 868 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 569 GLN C1233 ASN ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 585 ASN ** D 682 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1033 HIS ** D1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 GLN H 160 HIS ** H 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 747 HIS ** I 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 352 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 223 HIS ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 496 GLN R1014 HIS R1195 HIS ** R1196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 584 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 502 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 184 HIS b 710 HIS b 787 GLN ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 340 ASN ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c1233 ASN ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 942 GLN ** e1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.5922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 149806 Z= 0.178 Angle : 0.651 12.568 204646 Z= 0.318 Chirality : 0.044 0.299 23179 Planarity : 0.004 0.070 26460 Dihedral : 5.018 59.996 20440 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 12.61 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.15 % Favored : 93.83 % Rotamer: Outliers : 3.74 % Allowed : 21.35 % Favored : 74.91 % 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: -0.91 (0.06), residues: 18445 helix: 1.09 (0.07), residues: 6618 sheet: -1.05 (0.11), residues: 2063 loop : -1.78 (0.06), residues: 9764 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP L 82 HIS 0.014 0.001 HIS I 747 PHE 0.033 0.001 PHE U 351 TYR 0.038 0.001 TYR J 25 ARG 0.008 0.000 ARG U 646 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3649 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 605 poor density : 3044 time to evaluate : 12.494 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 2 LYS cc_start: 0.7053 (OUTLIER) cc_final: 0.6733 (mtmt) REVERT: 1 94 GLU cc_start: 0.6231 (tp30) cc_final: 0.5933 (tp30) REVERT: 1 97 GLU cc_start: 0.7334 (tm-30) cc_final: 0.6798 (tm-30) REVERT: 1 117 LYS cc_start: 0.8998 (mptt) cc_final: 0.8642 (mmmt) REVERT: 1 142 GLU cc_start: 0.8417 (mt-10) cc_final: 0.8124 (mm-30) REVERT: 2 51 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7780 (pm20) REVERT: 2 78 GLU cc_start: 0.8455 (pt0) cc_final: 0.8185 (pt0) REVERT: 2 131 ASN cc_start: 0.9196 (m-40) cc_final: 0.8819 (m-40) REVERT: 2 132 GLU cc_start: 0.8864 (tt0) cc_final: 0.8641 (tt0) REVERT: 3 64 LYS cc_start: 0.7801 (ptpp) cc_final: 0.7556 (ptpp) REVERT: 3 99 ARG cc_start: 0.8687 (mtp85) cc_final: 0.8218 (mtp85) REVERT: 3 101 GLU cc_start: 0.8387 (mt-10) cc_final: 0.8007 (tt0) REVERT: 3 103 ASP cc_start: 0.8986 (m-30) cc_final: 0.8609 (m-30) REVERT: 3 112 ASP cc_start: 0.8153 (t0) cc_final: 0.7808 (t0) REVERT: 3 132 GLU cc_start: 0.8498 (tt0) cc_final: 0.8103 (tp30) REVERT: 3 142 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8201 (mm-30) REVERT: 4 53 TYR cc_start: 0.8788 (t80) cc_final: 0.8234 (t80) REVERT: 4 54 LYS cc_start: 0.8591 (tmtt) cc_final: 0.8271 (tmtt) REVERT: 4 73 MET cc_start: 0.8747 (pmm) cc_final: 0.7806 (ptp) REVERT: 4 119 GLN cc_start: 0.8765 (mt0) cc_final: 0.8023 (mt0) REVERT: 4 145 SER cc_start: 0.9116 (m) cc_final: 0.8616 (t) REVERT: 4 150 MET cc_start: 0.8158 (tpp) cc_final: 0.7778 (tpp) REVERT: 4 154 ILE cc_start: 0.8922 (mt) cc_final: 0.8491 (mt) REVERT: 5 131 ASN cc_start: 0.9507 (m-40) cc_final: 0.8805 (m110) REVERT: 5 159 SER cc_start: 0.9370 (t) cc_final: 0.9037 (p) REVERT: 5 163 SER cc_start: 0.9215 (p) cc_final: 0.8754 (p) REVERT: A 329 GLU cc_start: 0.8544 (mt-10) cc_final: 0.8284 (mt-10) REVERT: A 502 ASN cc_start: 0.8811 (t0) cc_final: 0.8152 (t0) REVERT: A 582 ARG cc_start: 0.8475 (mmm-85) cc_final: 0.8127 (tpp-160) REVERT: A 605 THR cc_start: 0.9335 (m) cc_final: 0.8850 (p) REVERT: A 609 ASP cc_start: 0.8347 (t0) cc_final: 0.7884 (t0) REVERT: A 655 MET cc_start: 0.8995 (tpp) cc_final: 0.8525 (tpt) REVERT: A 659 PHE cc_start: 0.8942 (m-10) cc_final: 0.8590 (m-10) REVERT: A 698 ASP cc_start: 0.8055 (t0) cc_final: 0.7843 (t0) REVERT: A 781 TYR cc_start: 0.8077 (m-80) cc_final: 0.7599 (m-10) REVERT: A 846 MET cc_start: 0.9331 (ppp) cc_final: 0.8982 (ppp) REVERT: A 975 THR cc_start: 0.9350 (OUTLIER) cc_final: 0.9126 (t) REVERT: A 1029 GLU cc_start: 0.8715 (tm-30) cc_final: 0.8418 (tm-30) REVERT: A 1082 ARG cc_start: 0.8940 (mtt90) cc_final: 0.7311 (ptt180) REVERT: A 1097 GLU cc_start: 0.8627 (tt0) cc_final: 0.8209 (tp30) REVERT: A 1135 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8893 (pt) REVERT: A 1233 ASN cc_start: 0.8748 (t0) cc_final: 0.8412 (t0) REVERT: B 243 LYS cc_start: 0.8456 (ptpp) cc_final: 0.8166 (ptpp) REVERT: B 269 VAL cc_start: 0.9233 (t) cc_final: 0.9018 (m) REVERT: B 361 MET cc_start: 0.9074 (tmm) cc_final: 0.8616 (tmm) REVERT: B 455 ASP cc_start: 0.8389 (p0) cc_final: 0.8084 (p0) REVERT: B 550 GLN cc_start: 0.8556 (pt0) cc_final: 0.8018 (pm20) REVERT: B 575 SER cc_start: 0.9145 (t) cc_final: 0.8904 (p) REVERT: B 641 ASP cc_start: 0.8491 (t0) cc_final: 0.8277 (t0) REVERT: B 720 ARG cc_start: 0.7900 (ttp80) cc_final: 0.7613 (ttm110) REVERT: B 732 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8280 (pp) REVERT: B 786 THR cc_start: 0.8244 (OUTLIER) cc_final: 0.7968 (p) REVERT: B 791 SER cc_start: 0.8464 (m) cc_final: 0.7789 (t) REVERT: B 863 SER cc_start: 0.9154 (t) cc_final: 0.8850 (p) REVERT: B 1009 PHE cc_start: 0.8458 (m-80) cc_final: 0.8232 (m-80) REVERT: B 1029 GLU cc_start: 0.8170 (tm-30) cc_final: 0.7931 (tm-30) REVERT: B 1080 ASP cc_start: 0.8015 (p0) cc_final: 0.7246 (p0) REVERT: B 1093 MET cc_start: 0.9059 (mtt) cc_final: 0.8801 (mtt) REVERT: B 1101 MET cc_start: 0.4275 (pmm) cc_final: 0.3599 (pmm) REVERT: B 1140 GLU cc_start: 0.7612 (tp30) cc_final: 0.7214 (tp30) REVERT: B 1171 THR cc_start: 0.8845 (OUTLIER) cc_final: 0.8193 (p) REVERT: B 1230 GLU cc_start: 0.8225 (mp0) cc_final: 0.7798 (mp0) REVERT: B 1247 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8734 (tt) REVERT: C 398 ASP cc_start: 0.8123 (t0) cc_final: 0.7563 (t0) REVERT: C 400 GLU cc_start: 0.8833 (mm-30) cc_final: 0.7919 (mm-30) REVERT: C 435 ASP cc_start: 0.8326 (t0) cc_final: 0.8088 (t0) REVERT: C 440 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8389 (mpp) REVERT: C 455 ASP cc_start: 0.8116 (t0) cc_final: 0.7457 (t0) REVERT: C 537 GLN cc_start: 0.8689 (tp40) cc_final: 0.8414 (tp40) REVERT: C 550 GLN cc_start: 0.8955 (pm20) cc_final: 0.8426 (pm20) REVERT: C 634 LEU cc_start: 0.9175 (mm) cc_final: 0.8902 (mm) REVERT: C 641 ASP cc_start: 0.9452 (t0) cc_final: 0.8989 (t70) REVERT: C 667 GLN cc_start: 0.8354 (pm20) cc_final: 0.7785 (mt0) REVERT: C 686 ARG cc_start: 0.8332 (OUTLIER) cc_final: 0.7920 (ptp-110) REVERT: C 807 THR cc_start: 0.9327 (m) cc_final: 0.9060 (p) REVERT: C 863 SER cc_start: 0.9243 (m) cc_final: 0.8800 (p) REVERT: C 890 LYS cc_start: 0.9205 (tmmt) cc_final: 0.8493 (tmmt) REVERT: C 894 ASP cc_start: 0.8333 (t0) cc_final: 0.8001 (t0) REVERT: C 967 GLU cc_start: 0.8698 (tp30) cc_final: 0.8307 (tp30) REVERT: C 978 ASP cc_start: 0.9061 (t70) cc_final: 0.8662 (t0) REVERT: C 994 MET cc_start: 0.8032 (mtp) cc_final: 0.7170 (ttm) REVERT: C 1014 GLU cc_start: 0.4943 (mm-30) cc_final: 0.3729 (mm-30) REVERT: C 1022 ASP cc_start: 0.9135 (t70) cc_final: 0.8918 (t0) REVERT: C 1239 ASP cc_start: 0.8977 (m-30) cc_final: 0.8585 (p0) REVERT: D 364 GLU cc_start: 0.9324 (mm-30) cc_final: 0.8921 (mm-30) REVERT: D 449 ASP cc_start: 0.8588 (m-30) cc_final: 0.8289 (m-30) REVERT: D 525 ILE cc_start: 0.9274 (OUTLIER) cc_final: 0.9047 (tp) REVERT: D 550 GLN cc_start: 0.8615 (pt0) cc_final: 0.8319 (pm20) REVERT: D 582 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.8094 (mmp80) REVERT: D 720 ARG cc_start: 0.8346 (tmm160) cc_final: 0.7673 (tmm160) REVERT: D 846 MET cc_start: 0.8812 (tmm) cc_final: 0.8387 (tmm) REVERT: D 878 ASP cc_start: 0.7489 (t0) cc_final: 0.6941 (t0) REVERT: D 896 VAL cc_start: 0.8806 (OUTLIER) cc_final: 0.8586 (m) REVERT: D 906 TYR cc_start: 0.8966 (t80) cc_final: 0.8478 (t80) REVERT: D 967 GLU cc_start: 0.8413 (tp30) cc_final: 0.8118 (tp30) REVERT: D 978 ASP cc_start: 0.8735 (t70) cc_final: 0.8263 (t70) REVERT: D 1014 GLU cc_start: 0.5594 (mm-30) cc_final: 0.5088 (mm-30) REVERT: D 1022 ASP cc_start: 0.8852 (t0) cc_final: 0.8343 (t0) REVERT: D 1080 ASP cc_start: 0.7911 (t0) cc_final: 0.7602 (t70) REVERT: D 1147 MET cc_start: 0.8059 (mmt) cc_final: 0.7426 (mmt) REVERT: E 293 GLN cc_start: 0.8567 (mt0) cc_final: 0.8272 (mt0) REVERT: E 302 SER cc_start: 0.9315 (m) cc_final: 0.8931 (p) REVERT: E 319 ASP cc_start: 0.9006 (t0) cc_final: 0.8585 (t0) REVERT: E 375 HIS cc_start: 0.9105 (OUTLIER) cc_final: 0.8315 (p90) REVERT: E 435 ASP cc_start: 0.8252 (t0) cc_final: 0.7998 (t0) REVERT: E 444 MET cc_start: 0.8920 (mmt) cc_final: 0.8533 (mmt) REVERT: E 523 MET cc_start: 0.9299 (tmm) cc_final: 0.8952 (ttt) REVERT: E 533 GLN cc_start: 0.8784 (tp40) cc_final: 0.8134 (tm-30) REVERT: E 709 ILE cc_start: 0.9134 (mt) cc_final: 0.8916 (mm) REVERT: E 780 ARG cc_start: 0.8532 (mmp80) cc_final: 0.8273 (mmp80) REVERT: E 781 TYR cc_start: 0.8156 (m-10) cc_final: 0.7586 (m-10) REVERT: E 812 GLN cc_start: 0.9129 (OUTLIER) cc_final: 0.8377 (tm-30) REVERT: E 846 MET cc_start: 0.9229 (ppp) cc_final: 0.8878 (ppp) REVERT: E 926 GLU cc_start: 0.8527 (tp30) cc_final: 0.8277 (tp30) REVERT: E 978 ASP cc_start: 0.8843 (t0) cc_final: 0.8516 (t0) REVERT: E 985 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8070 (mm-30) REVERT: E 1023 CYS cc_start: 0.9363 (m) cc_final: 0.8932 (m) REVERT: E 1087 MET cc_start: 0.8879 (ttp) cc_final: 0.8670 (ttm) REVERT: E 1105 GLU cc_start: 0.8432 (mm-30) cc_final: 0.8138 (tp30) REVERT: E 1181 MET cc_start: 0.8888 (ttp) cc_final: 0.8457 (ttm) REVERT: H 61 ARG cc_start: 0.7062 (ttp80) cc_final: 0.6792 (ttp80) REVERT: H 69 ASP cc_start: 0.6619 (t0) cc_final: 0.6351 (t0) REVERT: H 81 GLN cc_start: 0.8995 (mp10) cc_final: 0.8687 (mp10) REVERT: H 86 MET cc_start: 0.7890 (ttp) cc_final: 0.7616 (mtp) REVERT: H 142 MET cc_start: 0.6180 (tmm) cc_final: 0.5698 (pmm) REVERT: H 175 MET cc_start: 0.5563 (mmm) cc_final: 0.5076 (mmm) REVERT: H 183 ASP cc_start: 0.7613 (t70) cc_final: 0.7059 (t0) REVERT: H 271 ARG cc_start: 0.8828 (mmm-85) cc_final: 0.8204 (mmt180) REVERT: H 278 ARG cc_start: 0.5829 (mtm180) cc_final: 0.5213 (ttm-80) REVERT: H 367 TYR cc_start: 0.8490 (t80) cc_final: 0.8242 (t80) REVERT: H 372 ARG cc_start: 0.7929 (ttt-90) cc_final: 0.7725 (ttt-90) REVERT: H 379 MET cc_start: 0.7253 (mpp) cc_final: 0.6311 (mtp) REVERT: H 409 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7481 (mt-10) REVERT: H 419 GLN cc_start: 0.7907 (tt0) cc_final: 0.7134 (tm-30) REVERT: H 553 ASP cc_start: 0.6750 (t0) cc_final: 0.6355 (t0) REVERT: H 566 PHE cc_start: 0.5447 (t80) cc_final: 0.5196 (t80) REVERT: H 718 ASN cc_start: 0.8903 (m110) cc_final: 0.7715 (p0) REVERT: H 719 MET cc_start: 0.5888 (pp-130) cc_final: 0.5157 (ppp) REVERT: H 731 CYS cc_start: 0.8407 (m) cc_final: 0.8060 (m) REVERT: H 799 ASN cc_start: 0.8718 (m-40) cc_final: 0.8444 (p0) REVERT: H 814 GLU cc_start: 0.9250 (tp30) cc_final: 0.9008 (tm-30) REVERT: H 899 LYS cc_start: 0.8186 (mttt) cc_final: 0.7598 (tptt) REVERT: H 944 GLN cc_start: 0.8223 (mm110) cc_final: 0.7878 (mm110) REVERT: H 987 ASP cc_start: 0.6583 (OUTLIER) cc_final: 0.6272 (p0) REVERT: H 1019 MET cc_start: 0.6853 (OUTLIER) cc_final: 0.6023 (ptp) REVERT: I 43 TRP cc_start: 0.8128 (p-90) cc_final: 0.7752 (p90) REVERT: I 200 TYR cc_start: 0.7338 (m-80) cc_final: 0.6558 (m-80) REVERT: I 202 ASP cc_start: 0.8399 (t0) cc_final: 0.8136 (t0) REVERT: I 237 THR cc_start: 0.8156 (t) cc_final: 0.7551 (p) REVERT: I 241 MET cc_start: 0.7479 (ttt) cc_final: 0.6760 (ttt) REVERT: I 247 HIS cc_start: 0.8217 (m90) cc_final: 0.7885 (m90) REVERT: I 409 GLU cc_start: 0.8797 (mm-30) cc_final: 0.8380 (mp0) REVERT: I 425 ASP cc_start: 0.8052 (t0) cc_final: 0.7214 (m-30) REVERT: I 525 ASP cc_start: 0.8195 (p0) cc_final: 0.7458 (p0) REVERT: I 578 VAL cc_start: 0.7194 (OUTLIER) cc_final: 0.6960 (p) REVERT: I 632 LEU cc_start: 0.9247 (mp) cc_final: 0.8881 (mp) REVERT: I 731 CYS cc_start: 0.8167 (m) cc_final: 0.7845 (m) REVERT: I 778 ARG cc_start: 0.8315 (tpt-90) cc_final: 0.8063 (tpm170) REVERT: I 888 CYS cc_start: 0.5061 (t) cc_final: 0.4817 (t) REVERT: I 901 MET cc_start: 0.8083 (ptt) cc_final: 0.7865 (pmm) REVERT: I 946 ASN cc_start: 0.8483 (m-40) cc_final: 0.7639 (t0) REVERT: I 1019 MET cc_start: 0.8399 (ptt) cc_final: 0.7712 (ptp) REVERT: J 23 ARG cc_start: 0.8219 (ptt-90) cc_final: 0.7027 (ttt180) REVERT: J 31 TYR cc_start: 0.8978 (t80) cc_final: 0.8732 (t80) REVERT: J 127 GLN cc_start: 0.7398 (mm110) cc_final: 0.6916 (mm110) REVERT: J 205 GLU cc_start: 0.8675 (mm-30) cc_final: 0.8465 (tt0) REVERT: J 217 SER cc_start: 0.8876 (p) cc_final: 0.8357 (m) REVERT: J 247 HIS cc_start: 0.8564 (m-70) cc_final: 0.7965 (m-70) REVERT: J 250 ASN cc_start: 0.4852 (OUTLIER) cc_final: 0.4297 (p0) REVERT: J 291 TYR cc_start: 0.7595 (t80) cc_final: 0.7185 (t80) REVERT: J 301 LEU cc_start: 0.6948 (mp) cc_final: 0.6565 (mp) REVERT: J 348 GLU cc_start: 0.8084 (mp0) cc_final: 0.7633 (mm-30) REVERT: J 409 GLU cc_start: 0.8924 (mm-30) cc_final: 0.8483 (tp30) REVERT: J 413 MET cc_start: 0.7693 (tpt) cc_final: 0.7373 (tpt) REVERT: J 440 ASP cc_start: 0.7982 (t0) cc_final: 0.7706 (m-30) REVERT: J 639 MET cc_start: 0.8032 (mtm) cc_final: 0.7822 (ptm) REVERT: J 684 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8354 (tt) REVERT: J 696 TYR cc_start: 0.8253 (p90) cc_final: 0.7928 (p90) REVERT: J 738 ARG cc_start: 0.7399 (ptp-170) cc_final: 0.7059 (ptm-80) REVERT: J 889 MET cc_start: 0.7491 (mmm) cc_final: 0.7166 (mmm) REVERT: J 970 CYS cc_start: 0.9006 (t) cc_final: 0.7870 (p) REVERT: J 997 GLU cc_start: 0.9291 (mt-10) cc_final: 0.8928 (mp0) REVERT: K 23 ARG cc_start: 0.7857 (ptt-90) cc_final: 0.6538 (ptm-80) REVERT: K 24 HIS cc_start: 0.6456 (m-70) cc_final: 0.5870 (m-70) REVERT: K 127 GLN cc_start: 0.7285 (pp30) cc_final: 0.6989 (pp30) REVERT: K 160 HIS cc_start: 0.6644 (m-70) cc_final: 0.6171 (m170) REVERT: K 247 HIS cc_start: 0.8151 (m90) cc_final: 0.7575 (m90) REVERT: K 269 ARG cc_start: 0.8814 (mmt90) cc_final: 0.8329 (mmp80) REVERT: K 325 ARG cc_start: 0.8555 (ttt-90) cc_final: 0.8110 (ttm-80) REVERT: K 349 ARG cc_start: 0.0038 (mtt180) cc_final: -0.1797 (ttm170) REVERT: K 411 ASP cc_start: 0.9102 (t0) cc_final: 0.8635 (m-30) REVERT: K 413 MET cc_start: 0.8175 (mmm) cc_final: 0.7511 (mmt) REVERT: K 417 LEU cc_start: 0.8936 (mm) cc_final: 0.8416 (tp) REVERT: K 423 ARG cc_start: 0.7655 (ttm-80) cc_final: 0.7238 (ttm-80) REVERT: K 425 ASP cc_start: 0.8762 (t0) cc_final: 0.8134 (m-30) REVERT: K 433 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7617 (pm20) REVERT: K 486 ASP cc_start: 0.9193 (m-30) cc_final: 0.8757 (m-30) REVERT: K 631 ILE cc_start: 0.8743 (mm) cc_final: 0.8368 (pt) REVERT: K 719 MET cc_start: 0.7193 (pp-130) cc_final: 0.6404 (ppp) REVERT: K 903 PHE cc_start: 0.6979 (OUTLIER) cc_final: 0.5887 (m-10) REVERT: K 989 ARG cc_start: 0.8511 (mtt180) cc_final: 0.8122 (mtm-85) REVERT: K 1010 GLU cc_start: 0.9101 (mt-10) cc_final: 0.8745 (pt0) REVERT: K 1019 MET cc_start: 0.6778 (pmm) cc_final: 0.6231 (pmm) REVERT: L 21 ARG cc_start: 0.8004 (ptp-170) cc_final: 0.7578 (ptt-90) REVERT: L 23 ARG cc_start: 0.7980 (ptt-90) cc_final: 0.6751 (ptm-80) REVERT: L 84 GLN cc_start: 0.7851 (mt0) cc_final: 0.7495 (mt0) REVERT: L 101 TYR cc_start: 0.8273 (m-80) cc_final: 0.7620 (t80) REVERT: L 200 TYR cc_start: 0.8084 (m-80) cc_final: 0.7425 (m-80) REVERT: L 205 GLU cc_start: 0.8818 (tp30) cc_final: 0.8286 (tp30) REVERT: L 209 ARG cc_start: 0.4132 (ttt180) cc_final: 0.3448 (mmm160) REVERT: L 224 TYR cc_start: 0.8399 (m-80) cc_final: 0.8090 (t80) REVERT: L 247 HIS cc_start: 0.8032 (m90) cc_final: 0.7758 (m90) REVERT: L 274 GLN cc_start: 0.8490 (mt0) cc_final: 0.8043 (pm20) REVERT: L 337 ASP cc_start: 0.7166 (m-30) cc_final: 0.6573 (t0) REVERT: L 347 GLN cc_start: 0.7796 (mm-40) cc_final: 0.7169 (mt0) REVERT: L 349 ARG cc_start: -0.0966 (mtt180) cc_final: -0.1698 (mtt180) REVERT: L 374 GLN cc_start: 0.8880 (mp10) cc_final: 0.8421 (mp10) REVERT: L 413 MET cc_start: 0.8753 (tpp) cc_final: 0.7964 (mpp) REVERT: L 419 GLN cc_start: 0.8569 (tm-30) cc_final: 0.7929 (tm-30) REVERT: L 495 GLN cc_start: 0.8159 (mm-40) cc_final: 0.7820 (tt0) REVERT: L 497 ILE cc_start: 0.7832 (pt) cc_final: 0.7402 (mp) REVERT: L 525 ASP cc_start: 0.8295 (p0) cc_final: 0.7930 (p0) REVERT: L 534 MET cc_start: 0.9318 (mmm) cc_final: 0.8923 (mmm) REVERT: L 537 LYS cc_start: 0.8917 (mmmt) cc_final: 0.8649 (mmmt) REVERT: L 650 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.7653 (tt0) REVERT: L 708 ILE cc_start: 0.7756 (pt) cc_final: 0.7331 (pt) REVERT: L 718 ASN cc_start: 0.9217 (m-40) cc_final: 0.8803 (p0) REVERT: L 746 SER cc_start: 0.8699 (t) cc_final: 0.8363 (p) REVERT: L 809 MET cc_start: 0.8988 (ptp) cc_final: 0.8495 (ptp) REVERT: L 812 ASN cc_start: 0.8754 (m-40) cc_final: 0.8503 (m110) REVERT: L 823 ASP cc_start: 0.7437 (t0) cc_final: 0.6854 (m-30) REVERT: L 827 ASP cc_start: 0.8405 (t0) cc_final: 0.8068 (t0) REVERT: L 989 ARG cc_start: 0.8386 (mtp-110) cc_final: 0.7876 (mtt90) REVERT: L 997 GLU cc_start: 0.8725 (mt-10) cc_final: 0.8433 (mm-30) REVERT: R 37 PHE cc_start: 0.9102 (OUTLIER) cc_final: 0.8165 (m-80) REVERT: R 86 TYR cc_start: 0.8000 (m-10) cc_final: 0.7750 (m-10) REVERT: R 90 ASP cc_start: 0.8808 (t0) cc_final: 0.8146 (t0) REVERT: R 192 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8318 (mm-30) REVERT: R 216 TRP cc_start: 0.8658 (m-90) cc_final: 0.8314 (m-90) REVERT: R 240 GLN cc_start: 0.9091 (tp40) cc_final: 0.8789 (tp40) REVERT: R 287 GLU cc_start: 0.7978 (tm-30) cc_final: 0.7633 (pp20) REVERT: R 311 MET cc_start: 0.7806 (mmt) cc_final: 0.7240 (mmm) REVERT: R 387 GLN cc_start: 0.9059 (tm-30) cc_final: 0.8455 (tm-30) REVERT: R 394 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7548 (mm-30) REVERT: R 454 GLN cc_start: 0.9196 (tp-100) cc_final: 0.8832 (tm-30) REVERT: R 528 ILE cc_start: 0.4888 (tt) cc_final: 0.4502 (tp) REVERT: R 529 MET cc_start: 0.6994 (ptp) cc_final: 0.5887 (ppp) REVERT: R 551 TYR cc_start: 0.8954 (t80) cc_final: 0.8695 (t80) REVERT: R 556 SER cc_start: 0.7873 (m) cc_final: 0.7392 (t) REVERT: R 661 TYR cc_start: 0.8219 (m-80) cc_final: 0.7700 (m-80) REVERT: R 679 THR cc_start: 0.9267 (p) cc_final: 0.8973 (t) REVERT: R 704 THR cc_start: 0.8398 (m) cc_final: 0.8163 (p) REVERT: R 766 GLU cc_start: 0.9104 (pp20) cc_final: 0.8809 (pt0) REVERT: R 776 ASP cc_start: 0.7601 (p0) cc_final: 0.6748 (p0) REVERT: R 780 GLU cc_start: 0.8830 (tt0) cc_final: 0.8287 (tt0) REVERT: R 786 PHE cc_start: 0.9200 (m-80) cc_final: 0.8915 (m-80) REVERT: R 820 GLN cc_start: 0.8464 (OUTLIER) cc_final: 0.7957 (mt0) REVERT: R 829 VAL cc_start: 0.8586 (t) cc_final: 0.8371 (t) REVERT: R 886 TRP cc_start: 0.8241 (m100) cc_final: 0.7468 (m100) REVERT: R 910 MET cc_start: 0.8931 (ttp) cc_final: 0.8716 (mtm) REVERT: R 919 TYR cc_start: 0.8071 (m-80) cc_final: 0.7742 (m-10) REVERT: R 976 ASP cc_start: 0.8522 (m-30) cc_final: 0.7732 (t0) REVERT: R 995 TRP cc_start: 0.9241 (t-100) cc_final: 0.8835 (t-100) REVERT: R 1015 LYS cc_start: 0.9308 (mmmm) cc_final: 0.9048 (mmmm) REVERT: R 1147 MET cc_start: 0.8534 (mmt) cc_final: 0.7879 (mmm) REVERT: R 1162 ILE cc_start: 0.9470 (mm) cc_final: 0.9262 (mm) REVERT: U 165 ARG cc_start: 0.7035 (mmt180) cc_final: 0.6823 (mmt180) REVERT: U 257 MET cc_start: 0.8931 (mtm) cc_final: 0.8728 (ptp) REVERT: U 334 GLU cc_start: 0.7058 (OUTLIER) cc_final: 0.6774 (mm-30) REVERT: U 362 THR cc_start: 0.8469 (m) cc_final: 0.8058 (p) REVERT: U 377 MET cc_start: 0.7775 (mmt) cc_final: 0.7521 (mmm) REVERT: U 439 ARG cc_start: 0.8814 (tpt90) cc_final: 0.8386 (tpt90) REVERT: U 452 MET cc_start: 0.7163 (OUTLIER) cc_final: 0.6563 (pmm) REVERT: U 453 GLU cc_start: 0.7240 (mt-10) cc_final: 0.6682 (mm-30) REVERT: U 474 ASP cc_start: 0.8088 (p0) cc_final: 0.7696 (t70) REVERT: U 505 ASP cc_start: 0.8924 (m-30) cc_final: 0.8660 (m-30) REVERT: U 553 GLU cc_start: 0.9169 (mp0) cc_final: 0.8601 (mp0) REVERT: U 592 LEU cc_start: 0.8817 (mt) cc_final: 0.8477 (mp) REVERT: U 695 LYS cc_start: 0.9014 (tptt) cc_final: 0.8587 (tttm) REVERT: U 711 MET cc_start: 0.4788 (ppp) cc_final: 0.4170 (ppp) REVERT: a 221 THR cc_start: 0.7781 (t) cc_final: 0.7435 (t) REVERT: a 263 CYS cc_start: 0.8337 (t) cc_final: 0.7867 (t) REVERT: a 323 ILE cc_start: 0.9226 (mt) cc_final: 0.8999 (mm) REVERT: a 324 MET cc_start: 0.7688 (ppp) cc_final: 0.7067 (ppp) REVERT: a 394 LEU cc_start: 0.9488 (mm) cc_final: 0.9228 (mt) REVERT: a 444 MET cc_start: 0.4295 (mpp) cc_final: 0.3755 (mmt) REVERT: a 538 ASP cc_start: 0.8466 (m-30) cc_final: 0.8228 (m-30) REVERT: a 628 ASP cc_start: 0.8563 (t0) cc_final: 0.8172 (t0) REVERT: a 804 LYS cc_start: 0.9284 (ptmt) cc_final: 0.8561 (ptpp) REVERT: a 806 MET cc_start: 0.9321 (mmt) cc_final: 0.9017 (mmt) REVERT: a 825 MET cc_start: 0.9141 (mmt) cc_final: 0.8905 (mmm) REVERT: a 994 MET cc_start: 0.9150 (ppp) cc_final: 0.8633 (ppp) REVERT: a 1056 TRP cc_start: 0.8727 (p90) cc_final: 0.8245 (p90) REVERT: a 1218 GLN cc_start: 0.7449 (pm20) cc_final: 0.7151 (pt0) REVERT: b 251 ASP cc_start: 0.7835 (t0) cc_final: 0.7433 (t0) REVERT: b 313 ASN cc_start: 0.9055 (m-40) cc_final: 0.8820 (m-40) REVERT: b 350 ASN cc_start: 0.9500 (t0) cc_final: 0.8965 (t0) REVERT: b 480 GLU cc_start: 0.8572 (pp20) cc_final: 0.8305 (pp20) REVERT: b 485 GLU cc_start: 0.8418 (tt0) cc_final: 0.8005 (tt0) REVERT: b 490 TYR cc_start: 0.8965 (m-10) cc_final: 0.8759 (m-80) REVERT: b 557 SER cc_start: 0.9266 (m) cc_final: 0.8957 (p) REVERT: b 636 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.8657 (mm) REVERT: b 655 MET cc_start: 0.9329 (ttm) cc_final: 0.8832 (mmm) REVERT: b 672 SER cc_start: 0.9291 (t) cc_final: 0.8983 (p) REVERT: b 739 LEU cc_start: 0.9266 (tp) cc_final: 0.9030 (tp) REVERT: b 890 LYS cc_start: 0.9109 (pttp) cc_final: 0.8711 (pttm) REVERT: b 981 ASP cc_start: 0.8219 (p0) cc_final: 0.7977 (p0) REVERT: b 1117 MET cc_start: 0.8844 (mmm) cc_final: 0.8416 (mmm) REVERT: b 1191 SER cc_start: 0.9212 (m) cc_final: 0.8646 (p) REVERT: b 1203 GLU cc_start: 0.2856 (mm-30) cc_final: 0.2030 (mm-30) REVERT: b 1230 GLU cc_start: 0.8718 (OUTLIER) cc_final: 0.8174 (pm20) REVERT: b 1244 GLN cc_start: 0.9208 (pt0) cc_final: 0.8887 (pt0) REVERT: c 272 VAL cc_start: 0.9294 (t) cc_final: 0.8963 (m) REVERT: c 293 GLN cc_start: 0.8679 (mp10) cc_final: 0.8191 (mp10) REVERT: c 364 GLU cc_start: 0.8773 (tp30) cc_final: 0.8423 (tp30) REVERT: c 400 GLU cc_start: 0.8789 (mp0) cc_final: 0.8181 (tt0) REVERT: c 466 MET cc_start: 0.8924 (tpp) cc_final: 0.8413 (tpp) REVERT: c 572 SER cc_start: 0.8815 (t) cc_final: 0.8263 (p) REVERT: c 709 ILE cc_start: 0.9362 (mm) cc_final: 0.9019 (mm) REVERT: c 818 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7766 (mt-10) REVERT: c 901 TYR cc_start: 0.8723 (m-80) cc_final: 0.8331 (m-10) REVERT: c 921 ASP cc_start: 0.9121 (m-30) cc_final: 0.8834 (m-30) REVERT: c 1080 ASP cc_start: 0.8831 (p0) cc_final: 0.8482 (t0) REVERT: c 1093 MET cc_start: 0.8824 (mmt) cc_final: 0.7836 (mmm) REVERT: c 1124 GLN cc_start: 0.9002 (tp40) cc_final: 0.8655 (tp40) REVERT: c 1140 GLU cc_start: 0.8973 (mt-10) cc_final: 0.8704 (mt-10) REVERT: c 1154 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8564 (ptt-90) REVERT: c 1203 GLU cc_start: 0.8555 (pt0) cc_final: 0.7207 (tp30) REVERT: c 1249 GLU cc_start: 0.8626 (mp0) cc_final: 0.8152 (pm20) REVERT: c 1262 TYR cc_start: 0.9033 (m-10) cc_final: 0.7713 (m-10) REVERT: d 195 ASP cc_start: 0.9075 (m-30) cc_final: 0.8753 (m-30) REVERT: d 229 ASN cc_start: 0.9178 (p0) cc_final: 0.8933 (p0) REVERT: d 243 LYS cc_start: 0.8854 (mmpt) cc_final: 0.8376 (mmtt) REVERT: d 466 MET cc_start: 0.8987 (tpp) cc_final: 0.8705 (tpp) REVERT: d 484 THR cc_start: 0.8949 (m) cc_final: 0.8741 (p) REVERT: d 557 SER cc_start: 0.8552 (t) cc_final: 0.7960 (p) REVERT: d 558 ASN cc_start: 0.9226 (m-40) cc_final: 0.8804 (m110) REVERT: d 565 GLU cc_start: 0.8102 (tp30) cc_final: 0.7801 (tm-30) REVERT: d 587 ASP cc_start: 0.9274 (t0) cc_final: 0.8873 (t0) REVERT: d 624 GLU cc_start: 0.8542 (mp0) cc_final: 0.8334 (mp0) REVERT: d 656 MET cc_start: 0.9423 (tpp) cc_final: 0.9097 (tpp) REVERT: d 665 ASP cc_start: 0.9262 (OUTLIER) cc_final: 0.8885 (p0) REVERT: d 793 MET cc_start: 0.9082 (tpt) cc_final: 0.8617 (tpt) REVERT: d 1127 ASP cc_start: 0.8594 (p0) cc_final: 0.8173 (p0) REVERT: d 1131 LYS cc_start: 0.8970 (ttmt) cc_final: 0.8677 (ttmt) REVERT: d 1169 GLU cc_start: 0.9181 (mm-30) cc_final: 0.8638 (mt-10) REVERT: d 1181 MET cc_start: 0.8709 (ttp) cc_final: 0.8366 (ttp) REVERT: e 329 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8524 (mm-30) REVERT: e 406 MET cc_start: 0.8937 (mtm) cc_final: 0.8693 (mtm) REVERT: e 438 GLN cc_start: 0.9031 (tp40) cc_final: 0.8604 (tp40) REVERT: e 480 GLU cc_start: 0.8417 (pp20) cc_final: 0.7795 (pp20) REVERT: e 513 GLU cc_start: 0.8451 (mp0) cc_final: 0.8036 (mp0) REVERT: e 582 ARG cc_start: 0.8454 (mtm110) cc_final: 0.8161 (mtm110) REVERT: e 615 LYS cc_start: 0.8824 (ptmm) cc_final: 0.8488 (tptt) REVERT: e 628 ASP cc_start: 0.8994 (m-30) cc_final: 0.8260 (m-30) REVERT: e 641 ASP cc_start: 0.8168 (t0) cc_final: 0.7737 (t0) REVERT: e 664 MET cc_start: 0.8277 (mtp) cc_final: 0.8070 (mtp) REVERT: e 758 THR cc_start: 0.9234 (m) cc_final: 0.8806 (p) REVERT: e 839 ASP cc_start: 0.7811 (t0) cc_final: 0.7417 (t70) REVERT: e 908 MET cc_start: 0.8657 (tpp) cc_final: 0.8437 (ttp) REVERT: e 956 ARG cc_start: 0.8676 (mtm-85) cc_final: 0.8434 (mtm-85) REVERT: e 981 ASP cc_start: 0.8797 (t0) cc_final: 0.8404 (t70) REVERT: e 982 MET cc_start: 0.8920 (tmm) cc_final: 0.7991 (tmm) REVERT: e 985 GLU cc_start: 0.8521 (mt-10) cc_final: 0.8248 (mt-10) REVERT: e 994 MET cc_start: 0.9315 (ppp) cc_final: 0.8413 (ppp) REVERT: e 1029 GLU cc_start: 0.8667 (tt0) cc_final: 0.8413 (tm-30) REVERT: e 1030 VAL cc_start: 0.9658 (p) cc_final: 0.9436 (p) REVERT: e 1087 MET cc_start: 0.9547 (mmm) cc_final: 0.9338 (mmm) REVERT: e 1100 MET cc_start: 0.4823 (ttt) cc_final: 0.4470 (tpt) REVERT: e 1127 ASP cc_start: 0.9016 (m-30) cc_final: 0.8795 (m-30) outliers start: 605 outliers final: 483 residues processed: 3422 average time/residue: 1.2573 time to fit residues: 7784.2759 Evaluate side-chains 3401 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 513 poor density : 2888 time to evaluate : 12.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 2 LYS Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 133 LEU Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 50 CYS Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 5 residue 49 ASN Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 148 LYS Chi-restraints excluded: chain 5 residue 156 GLU Chi-restraints excluded: chain 5 residue 161 ILE Chi-restraints excluded: chain A residue 152 THR Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 320 SER Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 595 LEU Chi-restraints excluded: chain A residue 616 ASP Chi-restraints excluded: chain A residue 672 SER Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 950 ASP Chi-restraints excluded: chain A residue 975 THR Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1135 LEU Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1187 ASP Chi-restraints excluded: chain A residue 1212 THR Chi-restraints excluded: chain A residue 1249 GLU Chi-restraints excluded: chain A residue 1251 VAL Chi-restraints excluded: chain A residue 1270 VAL Chi-restraints excluded: chain A residue 1272 MET Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 603 VAL Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 727 PHE Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 737 GLU Chi-restraints excluded: chain B residue 751 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 772 MET Chi-restraints excluded: chain B residue 786 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1171 THR Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1208 SER Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1247 LEU Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 440 MET Chi-restraints excluded: chain C residue 460 SER Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 519 ILE Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 638 LEU Chi-restraints excluded: chain C residue 686 ARG Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 982 MET Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1027 THR Chi-restraints excluded: chain C residue 1044 ASP Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1256 VAL Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 582 ARG Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 634 LEU Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 770 GLU Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 821 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 896 VAL Chi-restraints excluded: chain D residue 932 VAL Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1135 LEU Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1246 GLN Chi-restraints excluded: chain D residue 1252 ASP Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 469 LEU Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 811 LEU Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 833 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 887 LEU Chi-restraints excluded: chain E residue 890 LYS Chi-restraints excluded: chain E residue 899 VAL Chi-restraints excluded: chain E residue 903 ASP Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 1052 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1102 VAL Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1199 ILE Chi-restraints excluded: chain E residue 1216 SER Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain E residue 1270 VAL Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 194 ASP Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 279 LEU Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 365 THR Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 581 VAL Chi-restraints excluded: chain H residue 665 THR Chi-restraints excluded: chain H residue 725 VAL Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 926 VAL Chi-restraints excluded: chain H residue 963 MET Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 987 ASP Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 1019 MET Chi-restraints excluded: chain I residue 3 ASN Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 201 SER Chi-restraints excluded: chain I residue 235 LEU Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 304 LEU Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 420 LEU Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 826 LEU Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 945 THR Chi-restraints excluded: chain I residue 984 LEU Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 193 SER Chi-restraints excluded: chain J residue 240 GLN Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 296 SER Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 676 ASP Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 697 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 922 LEU Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 963 MET Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain J residue 1011 LEU Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 60 PHE Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 98 LEU Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 562 LEU Chi-restraints excluded: chain K residue 718 ASN Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 759 SER Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 903 PHE Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 223 HIS Chi-restraints excluded: chain L residue 235 LEU Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 420 LEU Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 738 ARG Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 878 ILE Chi-restraints excluded: chain L residue 933 ILE Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 6 LEU Chi-restraints excluded: chain R residue 28 GLU Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 187 LEU Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 347 LEU Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 567 VAL Chi-restraints excluded: chain R residue 583 ASN Chi-restraints excluded: chain R residue 599 LEU Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 723 LEU Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 787 ILE Chi-restraints excluded: chain R residue 820 GLN Chi-restraints excluded: chain R residue 888 PHE Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1039 MET Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1084 LEU Chi-restraints excluded: chain R residue 1129 LEU Chi-restraints excluded: chain R residue 1150 LEU Chi-restraints excluded: chain R residue 1186 SER Chi-restraints excluded: chain R residue 1194 LYS Chi-restraints excluded: chain R residue 1221 ILE Chi-restraints excluded: chain R residue 1240 ILE Chi-restraints excluded: chain U residue 6 VAL Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain U residue 250 SER Chi-restraints excluded: chain U residue 292 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 340 ILE Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 386 SER Chi-restraints excluded: chain U residue 417 SER Chi-restraints excluded: chain U residue 452 MET Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 576 TYR Chi-restraints excluded: chain U residue 595 LEU Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 359 LEU Chi-restraints excluded: chain a residue 372 LEU Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 448 VAL Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 509 ILE Chi-restraints excluded: chain a residue 520 ILE Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 661 THR Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 754 THR Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 839 ASP Chi-restraints excluded: chain a residue 847 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 987 LEU Chi-restraints excluded: chain a residue 988 LEU Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1105 GLU Chi-restraints excluded: chain a residue 1114 LEU Chi-restraints excluded: chain a residue 1118 ASN Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 236 SER Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 366 VAL Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 729 SER Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 772 MET Chi-restraints excluded: chain b residue 887 LEU Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1000 GLN Chi-restraints excluded: chain b residue 1055 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1118 ASN Chi-restraints excluded: chain b residue 1178 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1252 ASP Chi-restraints excluded: chain b residue 1257 VAL Chi-restraints excluded: chain b residue 1268 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 256 VAL Chi-restraints excluded: chain c residue 340 ASN Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 632 LEU Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 790 VAL Chi-restraints excluded: chain c residue 850 THR Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1084 SER Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1154 ARG Chi-restraints excluded: chain c residue 1175 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 536 LEU Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 605 THR Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 626 LEU Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 738 VAL Chi-restraints excluded: chain d residue 786 THR Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 870 THR Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 980 SER Chi-restraints excluded: chain d residue 984 LEU Chi-restraints excluded: chain d residue 1118 ASN Chi-restraints excluded: chain d residue 1119 THR Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 305 VAL Chi-restraints excluded: chain e residue 319 ASP Chi-restraints excluded: chain e residue 331 ASN Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 347 ARG Chi-restraints excluded: chain e residue 364 GLU Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 611 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 739 LEU Chi-restraints excluded: chain e residue 762 THR Chi-restraints excluded: chain e residue 802 LEU Chi-restraints excluded: chain e residue 811 LEU Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 945 VAL Chi-restraints excluded: chain e residue 983 LEU Chi-restraints excluded: chain e residue 1005 ASN Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1066 VAL Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1190 ILE Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1615 optimal weight: 10.0000 chunk 1701 optimal weight: 1.9990 chunk 1552 optimal weight: 9.9990 chunk 1655 optimal weight: 8.9990 chunk 996 optimal weight: 7.9990 chunk 721 optimal weight: 6.9990 chunk 1299 optimal weight: 20.0000 chunk 507 optimal weight: 9.9990 chunk 1495 optimal weight: 1.9990 chunk 1565 optimal weight: 6.9990 chunk 1649 optimal weight: 0.9980 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 75 ASN 5 49 ASN ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 550 GLN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1116 GLN ** C1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 585 ASN ** D 692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1033 HIS D1116 GLN ** D1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS ** H 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 347 GLN ** I 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 925 GLN ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 954 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1018 GLN ** R1196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 536 ASN ** a 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 502 ASN ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 184 HIS b 710 HIS ** c 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 340 ASN ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 779 GLN ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d1255 ASN e 527 ASN ** e 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8183 moved from start: 0.6224 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 149806 Z= 0.278 Angle : 0.696 16.905 204646 Z= 0.341 Chirality : 0.046 0.350 23179 Planarity : 0.005 0.073 26460 Dihedral : 5.070 59.807 20440 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 13.76 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.00 % Favored : 92.96 % Rotamer: Outliers : 3.99 % Allowed : 21.39 % Favored : 74.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.90 (0.06), residues: 18445 helix: 1.08 (0.07), residues: 6641 sheet: -1.10 (0.11), residues: 2063 loop : -1.75 (0.06), residues: 9741 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP L 82 HIS 0.013 0.001 HIS U 542 PHE 0.037 0.002 PHE L 716 TYR 0.041 0.002 TYR K 25 ARG 0.010 0.001 ARG 5 153 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3570 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 645 poor density : 2925 time to evaluate : 12.432 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 97 GLU cc_start: 0.7453 (tm-30) cc_final: 0.6942 (tm-30) REVERT: 1 117 LYS cc_start: 0.9049 (mptt) cc_final: 0.8681 (mmmt) REVERT: 1 142 GLU cc_start: 0.8448 (mt-10) cc_final: 0.8182 (mm-30) REVERT: 2 51 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7867 (pm20) REVERT: 2 78 GLU cc_start: 0.8496 (pt0) cc_final: 0.8255 (pt0) REVERT: 2 131 ASN cc_start: 0.9223 (m-40) cc_final: 0.8805 (m-40) REVERT: 2 132 GLU cc_start: 0.8845 (tt0) cc_final: 0.8506 (tt0) REVERT: 3 3 ARG cc_start: 0.8393 (mmm160) cc_final: 0.8182 (mmm160) REVERT: 3 99 ARG cc_start: 0.8697 (mtp85) cc_final: 0.8255 (mtp85) REVERT: 3 103 ASP cc_start: 0.9007 (m-30) cc_final: 0.8632 (m-30) REVERT: 3 112 ASP cc_start: 0.8383 (t0) cc_final: 0.8073 (t0) REVERT: 3 132 GLU cc_start: 0.8534 (tt0) cc_final: 0.7978 (tt0) REVERT: 3 142 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8282 (mm-30) REVERT: 4 53 TYR cc_start: 0.8833 (t80) cc_final: 0.8275 (t80) REVERT: 4 54 LYS cc_start: 0.8648 (tmtt) cc_final: 0.8303 (tmtt) REVERT: 4 73 MET cc_start: 0.8660 (pmm) cc_final: 0.7660 (ptp) REVERT: 4 119 GLN cc_start: 0.8766 (mt0) cc_final: 0.8014 (mt0) REVERT: 4 145 SER cc_start: 0.9083 (m) cc_final: 0.8574 (t) REVERT: 4 150 MET cc_start: 0.8386 (tpp) cc_final: 0.8098 (tpp) REVERT: 4 154 ILE cc_start: 0.8959 (mt) cc_final: 0.8529 (mt) REVERT: 5 67 GLU cc_start: 0.7891 (tp30) cc_final: 0.7391 (tp30) REVERT: 5 120 VAL cc_start: 0.7942 (t) cc_final: 0.7527 (p) REVERT: 5 131 ASN cc_start: 0.9524 (m-40) cc_final: 0.8912 (m110) REVERT: 5 132 GLU cc_start: 0.8407 (tp30) cc_final: 0.7713 (tp30) REVERT: 5 163 SER cc_start: 0.9277 (OUTLIER) cc_final: 0.8829 (p) REVERT: A 222 GLU cc_start: 0.9212 (tp30) cc_final: 0.9007 (tp30) REVERT: A 329 GLU cc_start: 0.8584 (mt-10) cc_final: 0.8333 (mt-10) REVERT: A 502 ASN cc_start: 0.8849 (t0) cc_final: 0.8115 (t0) REVERT: A 605 THR cc_start: 0.9315 (m) cc_final: 0.8868 (p) REVERT: A 609 ASP cc_start: 0.8277 (t0) cc_final: 0.7830 (t0) REVERT: A 655 MET cc_start: 0.9033 (tpp) cc_final: 0.8573 (tpt) REVERT: A 664 MET cc_start: 0.6941 (mpp) cc_final: 0.6649 (pmm) REVERT: A 698 ASP cc_start: 0.8104 (t0) cc_final: 0.7884 (t0) REVERT: A 781 TYR cc_start: 0.8185 (m-80) cc_final: 0.7531 (m-10) REVERT: A 846 MET cc_start: 0.9298 (ppp) cc_final: 0.8957 (ppp) REVERT: A 975 THR cc_start: 0.9380 (OUTLIER) cc_final: 0.9160 (t) REVERT: A 1029 GLU cc_start: 0.8696 (tm-30) cc_final: 0.8333 (tm-30) REVERT: A 1082 ARG cc_start: 0.8975 (mtt90) cc_final: 0.7292 (ptt180) REVERT: A 1097 GLU cc_start: 0.8647 (tt0) cc_final: 0.8197 (tp30) REVERT: A 1135 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8911 (pt) REVERT: A 1233 ASN cc_start: 0.8846 (t0) cc_final: 0.8570 (t0) REVERT: A 1255 ASN cc_start: 0.9068 (OUTLIER) cc_final: 0.8610 (p0) REVERT: B 243 LYS cc_start: 0.8507 (ptpp) cc_final: 0.8104 (ptpp) REVERT: B 361 MET cc_start: 0.9071 (tmm) cc_final: 0.8610 (tmm) REVERT: B 455 ASP cc_start: 0.8420 (p0) cc_final: 0.8117 (p0) REVERT: B 464 ARG cc_start: 0.4533 (mmt180) cc_final: 0.4149 (mmt180) REVERT: B 575 SER cc_start: 0.9151 (t) cc_final: 0.8888 (p) REVERT: B 582 ARG cc_start: 0.8215 (ttp80) cc_final: 0.7952 (ttp80) REVERT: B 720 ARG cc_start: 0.7998 (ttp80) cc_final: 0.7767 (ttm110) REVERT: B 732 LEU cc_start: 0.8914 (OUTLIER) cc_final: 0.8391 (pp) REVERT: B 791 SER cc_start: 0.8652 (m) cc_final: 0.7961 (t) REVERT: B 863 SER cc_start: 0.9185 (t) cc_final: 0.8941 (p) REVERT: B 890 LYS cc_start: 0.8580 (pttm) cc_final: 0.8328 (pttp) REVERT: B 1009 PHE cc_start: 0.8566 (m-80) cc_final: 0.8336 (m-80) REVERT: B 1080 ASP cc_start: 0.8033 (p0) cc_final: 0.7254 (p0) REVERT: B 1101 MET cc_start: 0.4539 (pmm) cc_final: 0.3629 (pmm) REVERT: B 1140 GLU cc_start: 0.7619 (tp30) cc_final: 0.7205 (tp30) REVERT: B 1230 GLU cc_start: 0.8194 (mp0) cc_final: 0.7717 (mp0) REVERT: B 1247 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8700 (tt) REVERT: C 398 ASP cc_start: 0.8204 (t0) cc_final: 0.7664 (t0) REVERT: C 400 GLU cc_start: 0.8857 (mm-30) cc_final: 0.7970 (mm-30) REVERT: C 435 ASP cc_start: 0.8356 (t0) cc_final: 0.8131 (t0) REVERT: C 455 ASP cc_start: 0.8380 (t0) cc_final: 0.7743 (t0) REVERT: C 537 GLN cc_start: 0.8787 (tp40) cc_final: 0.8453 (tp40) REVERT: C 550 GLN cc_start: 0.8993 (pm20) cc_final: 0.8665 (pm20) REVERT: C 557 SER cc_start: 0.9457 (t) cc_final: 0.9056 (p) REVERT: C 634 LEU cc_start: 0.9284 (mm) cc_final: 0.9023 (mm) REVERT: C 641 ASP cc_start: 0.9466 (t0) cc_final: 0.8963 (t70) REVERT: C 667 GLN cc_start: 0.8391 (pm20) cc_final: 0.8174 (mt0) REVERT: C 686 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.7966 (ptp-110) REVERT: C 806 MET cc_start: 0.9298 (mmp) cc_final: 0.9043 (mmp) REVERT: C 818 GLU cc_start: 0.8166 (mt-10) cc_final: 0.7623 (mt-10) REVERT: C 863 SER cc_start: 0.9321 (m) cc_final: 0.8868 (p) REVERT: C 894 ASP cc_start: 0.8250 (t0) cc_final: 0.7953 (t0) REVERT: C 978 ASP cc_start: 0.9100 (t70) cc_final: 0.8684 (t0) REVERT: C 994 MET cc_start: 0.8046 (mtp) cc_final: 0.7810 (ttp) REVERT: C 1014 GLU cc_start: 0.5419 (mm-30) cc_final: 0.4068 (mm-30) REVERT: C 1022 ASP cc_start: 0.9148 (t70) cc_final: 0.8942 (t0) REVERT: C 1034 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8482 (mm-30) REVERT: C 1239 ASP cc_start: 0.9035 (m-30) cc_final: 0.8628 (p0) REVERT: D 364 GLU cc_start: 0.9318 (mm-30) cc_final: 0.8676 (mm-30) REVERT: D 446 GLU cc_start: 0.8239 (mt-10) cc_final: 0.8006 (mt-10) REVERT: D 449 ASP cc_start: 0.8543 (m-30) cc_final: 0.8247 (m-30) REVERT: D 525 ILE cc_start: 0.9356 (OUTLIER) cc_final: 0.9133 (tp) REVERT: D 550 GLN cc_start: 0.8645 (pt0) cc_final: 0.8396 (pm20) REVERT: D 582 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.8058 (mmp80) REVERT: D 609 ASP cc_start: 0.9254 (t0) cc_final: 0.8743 (t70) REVERT: D 711 ARG cc_start: 0.8943 (tpp80) cc_final: 0.8619 (tpp80) REVERT: D 720 ARG cc_start: 0.8396 (tmm160) cc_final: 0.7655 (tmm160) REVERT: D 846 MET cc_start: 0.8807 (tmm) cc_final: 0.8431 (tmm) REVERT: D 859 GLN cc_start: 0.4876 (tt0) cc_final: 0.4612 (tt0) REVERT: D 878 ASP cc_start: 0.7740 (t0) cc_final: 0.7229 (t0) REVERT: D 896 VAL cc_start: 0.8923 (OUTLIER) cc_final: 0.8710 (m) REVERT: D 906 TYR cc_start: 0.8998 (t80) cc_final: 0.8525 (t80) REVERT: D 967 GLU cc_start: 0.8513 (tp30) cc_final: 0.8160 (tp30) REVERT: D 978 ASP cc_start: 0.8779 (t70) cc_final: 0.8321 (t70) REVERT: D 1014 GLU cc_start: 0.5694 (mm-30) cc_final: 0.5229 (mm-30) REVERT: D 1022 ASP cc_start: 0.8923 (t0) cc_final: 0.8431 (t0) REVERT: D 1080 ASP cc_start: 0.7878 (t0) cc_final: 0.7586 (t70) REVERT: D 1249 GLU cc_start: 0.8180 (mp0) cc_final: 0.7703 (mp0) REVERT: E 293 GLN cc_start: 0.8623 (mt0) cc_final: 0.8304 (mt0) REVERT: E 302 SER cc_start: 0.9294 (m) cc_final: 0.8860 (p) REVERT: E 319 ASP cc_start: 0.9039 (t0) cc_final: 0.8437 (t70) REVERT: E 375 HIS cc_start: 0.9260 (OUTLIER) cc_final: 0.8644 (p90) REVERT: E 435 ASP cc_start: 0.8246 (t0) cc_final: 0.7970 (t0) REVERT: E 444 MET cc_start: 0.8936 (mmt) cc_final: 0.8477 (mmt) REVERT: E 523 MET cc_start: 0.9313 (tmm) cc_final: 0.9019 (ttt) REVERT: E 533 GLN cc_start: 0.8877 (tp40) cc_final: 0.8263 (tm-30) REVERT: E 709 ILE cc_start: 0.9149 (mt) cc_final: 0.8885 (mm) REVERT: E 781 TYR cc_start: 0.8180 (m-10) cc_final: 0.7554 (m-10) REVERT: E 812 GLN cc_start: 0.9125 (OUTLIER) cc_final: 0.8236 (tm-30) REVERT: E 846 MET cc_start: 0.9211 (ppp) cc_final: 0.8839 (ppp) REVERT: E 913 GLU cc_start: 0.7678 (pt0) cc_final: 0.7250 (tt0) REVERT: E 978 ASP cc_start: 0.8934 (t0) cc_final: 0.8554 (t0) REVERT: E 985 GLU cc_start: 0.8747 (mm-30) cc_final: 0.8139 (mm-30) REVERT: E 1023 CYS cc_start: 0.9380 (m) cc_final: 0.8842 (m) REVERT: E 1087 MET cc_start: 0.8902 (ttp) cc_final: 0.8688 (ttm) REVERT: E 1105 GLU cc_start: 0.8503 (mm-30) cc_final: 0.8255 (tp30) REVERT: E 1181 MET cc_start: 0.8923 (ttp) cc_final: 0.8485 (ttm) REVERT: E 1206 ASP cc_start: 0.8611 (m-30) cc_final: 0.8404 (m-30) REVERT: H 34 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7921 (tt) REVERT: H 68 PHE cc_start: 0.8265 (m-10) cc_final: 0.7915 (m-80) REVERT: H 69 ASP cc_start: 0.6770 (t0) cc_final: 0.6540 (t0) REVERT: H 86 MET cc_start: 0.8059 (ttp) cc_final: 0.7799 (mtp) REVERT: H 112 ASN cc_start: 0.7280 (t0) cc_final: 0.6784 (t0) REVERT: H 135 LEU cc_start: 0.7388 (mp) cc_final: 0.7178 (mp) REVERT: H 175 MET cc_start: 0.5781 (mmm) cc_final: 0.5327 (mmm) REVERT: H 183 ASP cc_start: 0.7653 (t70) cc_final: 0.7104 (t0) REVERT: H 271 ARG cc_start: 0.8863 (mmm-85) cc_final: 0.8217 (mmt180) REVERT: H 278 ARG cc_start: 0.5984 (mtm180) cc_final: 0.5407 (ttm-80) REVERT: H 349 ARG cc_start: 0.0088 (mtt180) cc_final: -0.1491 (ttm-80) REVERT: H 367 TYR cc_start: 0.8475 (t80) cc_final: 0.8075 (t80) REVERT: H 379 MET cc_start: 0.7214 (mpp) cc_final: 0.6297 (mtp) REVERT: H 419 GLN cc_start: 0.8040 (tt0) cc_final: 0.7146 (tm-30) REVERT: H 422 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8362 (pt) REVERT: H 599 LEU cc_start: 0.9134 (tp) cc_final: 0.8858 (mt) REVERT: H 718 ASN cc_start: 0.8966 (m110) cc_final: 0.7754 (p0) REVERT: H 719 MET cc_start: 0.6115 (pp-130) cc_final: 0.5386 (ppp) REVERT: H 731 CYS cc_start: 0.8521 (m) cc_final: 0.8158 (m) REVERT: H 738 ARG cc_start: 0.5744 (ptm-80) cc_final: 0.5280 (tmt170) REVERT: H 799 ASN cc_start: 0.8761 (m-40) cc_final: 0.8508 (p0) REVERT: H 814 GLU cc_start: 0.9288 (tp30) cc_final: 0.9011 (tm-30) REVERT: H 899 LYS cc_start: 0.8376 (mttt) cc_final: 0.7831 (tptt) REVERT: H 944 GLN cc_start: 0.8357 (mm110) cc_final: 0.8136 (mm110) REVERT: H 950 LYS cc_start: 0.7827 (ttmt) cc_final: 0.7467 (tppt) REVERT: H 987 ASP cc_start: 0.6627 (OUTLIER) cc_final: 0.5989 (p0) REVERT: H 1019 MET cc_start: 0.7040 (OUTLIER) cc_final: 0.6602 (ptp) REVERT: I 13 LEU cc_start: 0.6853 (pt) cc_final: 0.6376 (pt) REVERT: I 42 PRO cc_start: 0.8457 (Cg_endo) cc_final: 0.8075 (Cg_exo) REVERT: I 202 ASP cc_start: 0.8324 (t0) cc_final: 0.7960 (t0) REVERT: I 210 PHE cc_start: 0.6911 (t80) cc_final: 0.6638 (t80) REVERT: I 237 THR cc_start: 0.7916 (t) cc_final: 0.7212 (p) REVERT: I 241 MET cc_start: 0.7560 (ttt) cc_final: 0.7060 (ttt) REVERT: I 247 HIS cc_start: 0.8192 (m90) cc_final: 0.7815 (m90) REVERT: I 409 GLU cc_start: 0.8815 (mm-30) cc_final: 0.8404 (mp0) REVERT: I 425 ASP cc_start: 0.8208 (t0) cc_final: 0.7324 (m-30) REVERT: I 525 ASP cc_start: 0.8230 (p0) cc_final: 0.7656 (p0) REVERT: I 578 VAL cc_start: 0.7506 (OUTLIER) cc_final: 0.7289 (p) REVERT: I 632 LEU cc_start: 0.9279 (mp) cc_final: 0.8944 (mp) REVERT: I 778 ARG cc_start: 0.8266 (tpt-90) cc_final: 0.8010 (tpm170) REVERT: I 901 MET cc_start: 0.8140 (ptt) cc_final: 0.7850 (pmm) REVERT: I 946 ASN cc_start: 0.8488 (m-40) cc_final: 0.7724 (t0) REVERT: I 1019 MET cc_start: 0.8248 (ptt) cc_final: 0.7506 (ptp) REVERT: J 8 ARG cc_start: 0.7856 (ptm-80) cc_final: 0.7539 (ppt170) REVERT: J 23 ARG cc_start: 0.8246 (ptt-90) cc_final: 0.7038 (ttt180) REVERT: J 112 ASN cc_start: 0.7328 (t0) cc_final: 0.6998 (t0) REVERT: J 127 GLN cc_start: 0.7653 (mm110) cc_final: 0.7129 (mm110) REVERT: J 205 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8360 (tt0) REVERT: J 217 SER cc_start: 0.8897 (p) cc_final: 0.8342 (m) REVERT: J 247 HIS cc_start: 0.8530 (m-70) cc_final: 0.8033 (m-70) REVERT: J 250 ASN cc_start: 0.5025 (OUTLIER) cc_final: 0.4450 (p0) REVERT: J 291 TYR cc_start: 0.7659 (t80) cc_final: 0.7191 (t80) REVERT: J 297 LEU cc_start: 0.8132 (tp) cc_final: 0.7730 (tp) REVERT: J 301 LEU cc_start: 0.7071 (mp) cc_final: 0.6675 (mp) REVERT: J 348 GLU cc_start: 0.8058 (mp0) cc_final: 0.7684 (mm-30) REVERT: J 409 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8567 (tp30) REVERT: J 413 MET cc_start: 0.7839 (tpt) cc_final: 0.7541 (tpt) REVERT: J 440 ASP cc_start: 0.7953 (t0) cc_final: 0.7729 (m-30) REVERT: J 639 MET cc_start: 0.8127 (mtm) cc_final: 0.7280 (ptm) REVERT: J 684 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8384 (tt) REVERT: J 901 MET cc_start: 0.8203 (mtm) cc_final: 0.7986 (pmm) REVERT: J 970 CYS cc_start: 0.8967 (t) cc_final: 0.7835 (p) REVERT: J 997 GLU cc_start: 0.9125 (mt-10) cc_final: 0.8696 (mp0) REVERT: K 8 ARG cc_start: 0.7057 (ptt90) cc_final: 0.6628 (ptt90) REVERT: K 23 ARG cc_start: 0.7977 (ptt-90) cc_final: 0.6705 (ttt180) REVERT: K 24 HIS cc_start: 0.6359 (m-70) cc_final: 0.6003 (m170) REVERT: K 127 GLN cc_start: 0.7714 (pp30) cc_final: 0.7445 (pp30) REVERT: K 160 HIS cc_start: 0.6475 (m-70) cc_final: 0.5911 (m170) REVERT: K 247 HIS cc_start: 0.8211 (m90) cc_final: 0.7626 (m90) REVERT: K 269 ARG cc_start: 0.8855 (mmt90) cc_final: 0.8385 (mmp80) REVERT: K 325 ARG cc_start: 0.8658 (ttt-90) cc_final: 0.8231 (ttm-80) REVERT: K 349 ARG cc_start: 0.0134 (mtt180) cc_final: -0.1671 (ttm170) REVERT: K 411 ASP cc_start: 0.9185 (t0) cc_final: 0.8636 (m-30) REVERT: K 423 ARG cc_start: 0.7911 (ttm-80) cc_final: 0.7519 (ttm-80) REVERT: K 425 ASP cc_start: 0.8793 (t0) cc_final: 0.8239 (m-30) REVERT: K 433 GLU cc_start: 0.8211 (mm-30) cc_final: 0.7590 (pm20) REVERT: K 486 ASP cc_start: 0.9201 (m-30) cc_final: 0.8802 (m-30) REVERT: K 510 GLN cc_start: 0.7200 (mm110) cc_final: 0.6911 (mp10) REVERT: K 631 ILE cc_start: 0.8793 (mm) cc_final: 0.8418 (pt) REVERT: K 719 MET cc_start: 0.7348 (pp-130) cc_final: 0.6454 (ppp) REVERT: K 989 ARG cc_start: 0.8557 (mtt180) cc_final: 0.8316 (mtt90) REVERT: K 1010 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8715 (pt0) REVERT: K 1016 MET cc_start: 0.8086 (mtm) cc_final: 0.7596 (mmm) REVERT: K 1019 MET cc_start: 0.6814 (pmm) cc_final: 0.6216 (pmm) REVERT: L 23 ARG cc_start: 0.7778 (ptt-90) cc_final: 0.6458 (ptm-80) REVERT: L 25 TYR cc_start: 0.6533 (OUTLIER) cc_final: 0.4788 (m-80) REVERT: L 84 GLN cc_start: 0.7888 (mt0) cc_final: 0.7534 (mt0) REVERT: L 101 TYR cc_start: 0.8440 (OUTLIER) cc_final: 0.7713 (t80) REVERT: L 200 TYR cc_start: 0.8049 (m-80) cc_final: 0.7579 (m-80) REVERT: L 205 GLU cc_start: 0.8820 (tp30) cc_final: 0.8195 (tp30) REVERT: L 209 ARG cc_start: 0.3424 (ttt180) cc_final: 0.2801 (mmm160) REVERT: L 224 TYR cc_start: 0.8530 (m-80) cc_final: 0.8051 (t80) REVERT: L 247 HIS cc_start: 0.8018 (m90) cc_final: 0.7718 (m90) REVERT: L 274 GLN cc_start: 0.8519 (mt0) cc_final: 0.8069 (pm20) REVERT: L 337 ASP cc_start: 0.7335 (m-30) cc_final: 0.6750 (t70) REVERT: L 347 GLN cc_start: 0.7843 (mm-40) cc_final: 0.7161 (mt0) REVERT: L 349 ARG cc_start: -0.0843 (mtt180) cc_final: -0.1622 (mtt180) REVERT: L 413 MET cc_start: 0.8755 (tpp) cc_final: 0.7998 (mpp) REVERT: L 419 GLN cc_start: 0.8586 (tm-30) cc_final: 0.7944 (tm-30) REVERT: L 495 GLN cc_start: 0.8259 (mm-40) cc_final: 0.7944 (tt0) REVERT: L 497 ILE cc_start: 0.8234 (pt) cc_final: 0.7744 (mp) REVERT: L 525 ASP cc_start: 0.8283 (p0) cc_final: 0.7561 (p0) REVERT: L 534 MET cc_start: 0.9311 (mmm) cc_final: 0.8938 (mmm) REVERT: L 537 LYS cc_start: 0.8915 (mmmt) cc_final: 0.8656 (mmmt) REVERT: L 650 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7674 (tt0) REVERT: L 708 ILE cc_start: 0.7782 (pt) cc_final: 0.7382 (pt) REVERT: L 718 ASN cc_start: 0.9187 (m-40) cc_final: 0.8919 (p0) REVERT: L 738 ARG cc_start: 0.7894 (OUTLIER) cc_final: 0.7577 (ttm-80) REVERT: L 746 SER cc_start: 0.8744 (t) cc_final: 0.8361 (p) REVERT: L 812 ASN cc_start: 0.8806 (m-40) cc_final: 0.8495 (m110) REVERT: L 823 ASP cc_start: 0.7520 (t0) cc_final: 0.6883 (m-30) REVERT: L 989 ARG cc_start: 0.8278 (mtp-110) cc_final: 0.7799 (mtt90) REVERT: L 997 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8470 (mm-30) REVERT: R 14 GLU cc_start: 0.7911 (pm20) cc_final: 0.7619 (pm20) REVERT: R 37 PHE cc_start: 0.9111 (OUTLIER) cc_final: 0.8324 (m-80) REVERT: R 86 TYR cc_start: 0.8051 (m-10) cc_final: 0.7772 (m-10) REVERT: R 90 ASP cc_start: 0.8864 (t0) cc_final: 0.8211 (t0) REVERT: R 192 GLU cc_start: 0.8562 (mm-30) cc_final: 0.8309 (mm-30) REVERT: R 240 GLN cc_start: 0.9128 (tp40) cc_final: 0.8855 (tp40) REVERT: R 287 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7652 (pp20) REVERT: R 311 MET cc_start: 0.7873 (mmt) cc_final: 0.7186 (mmm) REVERT: R 387 GLN cc_start: 0.9114 (tm-30) cc_final: 0.8609 (tm-30) REVERT: R 394 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7552 (mm-30) REVERT: R 454 GLN cc_start: 0.9212 (tp-100) cc_final: 0.8824 (tm-30) REVERT: R 529 MET cc_start: 0.7144 (ptp) cc_final: 0.5974 (ppp) REVERT: R 551 TYR cc_start: 0.8945 (t80) cc_final: 0.8715 (t80) REVERT: R 556 SER cc_start: 0.7920 (m) cc_final: 0.7412 (t) REVERT: R 661 TYR cc_start: 0.8304 (m-80) cc_final: 0.7592 (m-80) REVERT: R 679 THR cc_start: 0.9335 (p) cc_final: 0.9060 (t) REVERT: R 704 THR cc_start: 0.8391 (m) cc_final: 0.8157 (p) REVERT: R 766 GLU cc_start: 0.9176 (pp20) cc_final: 0.8882 (pt0) REVERT: R 780 GLU cc_start: 0.8821 (tt0) cc_final: 0.8314 (tt0) REVERT: R 786 PHE cc_start: 0.9279 (m-80) cc_final: 0.9033 (m-80) REVERT: R 820 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.8003 (mt0) REVERT: R 829 VAL cc_start: 0.8603 (t) cc_final: 0.8390 (t) REVERT: R 886 TRP cc_start: 0.8456 (m100) cc_final: 0.7701 (m100) REVERT: R 976 ASP cc_start: 0.8522 (m-30) cc_final: 0.7698 (t0) REVERT: R 995 TRP cc_start: 0.9230 (t-100) cc_final: 0.8876 (t-100) REVERT: R 1015 LYS cc_start: 0.9305 (mmmm) cc_final: 0.9016 (mmtp) REVERT: R 1063 MET cc_start: 0.8517 (mmm) cc_final: 0.8280 (mmm) REVERT: R 1147 MET cc_start: 0.8550 (mmt) cc_final: 0.7913 (mmm) REVERT: U 50 MET cc_start: 0.8791 (mtp) cc_final: 0.8316 (mtt) REVERT: U 66 ARG cc_start: 0.8494 (tpt-90) cc_final: 0.8213 (tpt-90) REVERT: U 257 MET cc_start: 0.8931 (mtm) cc_final: 0.8611 (ptp) REVERT: U 334 GLU cc_start: 0.7092 (OUTLIER) cc_final: 0.6765 (mm-30) REVERT: U 362 THR cc_start: 0.8566 (m) cc_final: 0.8242 (p) REVERT: U 377 MET cc_start: 0.7748 (mmt) cc_final: 0.7495 (mmm) REVERT: U 423 MET cc_start: 0.8563 (mmp) cc_final: 0.8273 (mmm) REVERT: U 437 MET cc_start: 0.8536 (tpp) cc_final: 0.8300 (tpp) REVERT: U 439 ARG cc_start: 0.8877 (tpt90) cc_final: 0.8478 (tpt90) REVERT: U 452 MET cc_start: 0.7311 (OUTLIER) cc_final: 0.6686 (pmm) REVERT: U 453 GLU cc_start: 0.7003 (mt-10) cc_final: 0.6571 (mm-30) REVERT: U 474 ASP cc_start: 0.8003 (p0) cc_final: 0.7562 (t70) REVERT: U 505 ASP cc_start: 0.8930 (m-30) cc_final: 0.8661 (m-30) REVERT: U 553 GLU cc_start: 0.9187 (mp0) cc_final: 0.8569 (mp0) REVERT: U 592 LEU cc_start: 0.8911 (mt) cc_final: 0.8601 (mp) REVERT: U 599 TRP cc_start: 0.9260 (m100) cc_final: 0.8440 (m100) REVERT: U 711 MET cc_start: 0.4841 (ppp) cc_final: 0.4225 (ppp) REVERT: a 221 THR cc_start: 0.7875 (t) cc_final: 0.7542 (t) REVERT: a 319 ASP cc_start: 0.8820 (t70) cc_final: 0.7940 (t0) REVERT: a 324 MET cc_start: 0.7733 (ppp) cc_final: 0.7126 (ppp) REVERT: a 394 LEU cc_start: 0.9500 (mm) cc_final: 0.9272 (mt) REVERT: a 444 MET cc_start: 0.3576 (mpp) cc_final: 0.3348 (mmt) REVERT: a 469 LEU cc_start: 0.9640 (tp) cc_final: 0.9411 (tp) REVERT: a 538 ASP cc_start: 0.8589 (m-30) cc_final: 0.8329 (m-30) REVERT: a 628 ASP cc_start: 0.8647 (t0) cc_final: 0.8186 (t0) REVERT: a 779 GLN cc_start: 0.9586 (OUTLIER) cc_final: 0.8825 (tt0) REVERT: a 804 LYS cc_start: 0.9333 (ptmt) cc_final: 0.8617 (ptpp) REVERT: a 806 MET cc_start: 0.9377 (mmt) cc_final: 0.9065 (mmt) REVERT: a 825 MET cc_start: 0.9165 (mmt) cc_final: 0.8911 (mmm) REVERT: a 1056 TRP cc_start: 0.8840 (p90) cc_final: 0.8289 (p90) REVERT: a 1169 GLU cc_start: 0.9036 (tp30) cc_final: 0.8402 (mm-30) REVERT: a 1218 GLN cc_start: 0.7568 (pm20) cc_final: 0.7300 (pt0) REVERT: b 251 ASP cc_start: 0.7880 (t0) cc_final: 0.7443 (t0) REVERT: b 313 ASN cc_start: 0.9099 (m-40) cc_final: 0.8861 (m-40) REVERT: b 485 GLU cc_start: 0.8449 (tt0) cc_final: 0.8059 (tt0) REVERT: b 490 TYR cc_start: 0.9049 (m-10) cc_final: 0.8846 (m-80) REVERT: b 557 SER cc_start: 0.9294 (m) cc_final: 0.9001 (p) REVERT: b 636 LEU cc_start: 0.9380 (OUTLIER) cc_final: 0.8794 (mm) REVERT: b 641 ASP cc_start: 0.8744 (t70) cc_final: 0.8443 (t70) REVERT: b 739 LEU cc_start: 0.9311 (tp) cc_final: 0.9084 (tp) REVERT: b 806 MET cc_start: 0.9306 (mtm) cc_final: 0.9083 (mtm) REVERT: b 890 LYS cc_start: 0.9172 (pttp) cc_final: 0.8936 (pttp) REVERT: b 981 ASP cc_start: 0.8281 (p0) cc_final: 0.8037 (p0) REVERT: b 1022 ASP cc_start: 0.8894 (t70) cc_final: 0.8504 (t0) REVERT: b 1117 MET cc_start: 0.8857 (mmm) cc_final: 0.8451 (mmm) REVERT: b 1191 SER cc_start: 0.9374 (m) cc_final: 0.8881 (p) REVERT: b 1203 GLU cc_start: 0.2883 (mm-30) cc_final: 0.1601 (mm-30) REVERT: b 1230 GLU cc_start: 0.8724 (OUTLIER) cc_final: 0.8201 (pm20) REVERT: b 1244 GLN cc_start: 0.9251 (pt0) cc_final: 0.8944 (pt0) REVERT: c 219 HIS cc_start: 0.6289 (OUTLIER) cc_final: 0.5934 (p90) REVERT: c 272 VAL cc_start: 0.9294 (t) cc_final: 0.8938 (m) REVERT: c 293 GLN cc_start: 0.8819 (mp10) cc_final: 0.8322 (mp10) REVERT: c 364 GLU cc_start: 0.8871 (tp30) cc_final: 0.8473 (tp30) REVERT: c 400 GLU cc_start: 0.8827 (mp0) cc_final: 0.8291 (tt0) REVERT: c 444 MET cc_start: 0.3185 (mpt) cc_final: 0.2951 (mmt) REVERT: c 446 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8279 (mt-10) REVERT: c 466 MET cc_start: 0.8989 (tpp) cc_final: 0.8470 (tpp) REVERT: c 572 SER cc_start: 0.8797 (t) cc_final: 0.8239 (p) REVERT: c 709 ILE cc_start: 0.9384 (mm) cc_final: 0.9051 (mm) REVERT: c 779 GLN cc_start: 0.7779 (OUTLIER) cc_final: 0.7066 (tt0) REVERT: c 818 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7773 (mt-10) REVERT: c 901 TYR cc_start: 0.8816 (m-80) cc_final: 0.8401 (m-10) REVERT: c 921 ASP cc_start: 0.9157 (m-30) cc_final: 0.8905 (m-30) REVERT: c 948 TYR cc_start: 0.8349 (OUTLIER) cc_final: 0.7390 (t80) REVERT: c 1080 ASP cc_start: 0.8903 (p0) cc_final: 0.8428 (t0) REVERT: c 1093 MET cc_start: 0.8848 (mmt) cc_final: 0.7854 (mmm) REVERT: c 1140 GLU cc_start: 0.8944 (mt-10) cc_final: 0.8722 (mt-10) REVERT: c 1154 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8522 (ptt-90) REVERT: c 1203 GLU cc_start: 0.8596 (pt0) cc_final: 0.8087 (pm20) REVERT: c 1249 GLU cc_start: 0.8693 (mp0) cc_final: 0.8215 (pm20) REVERT: c 1262 TYR cc_start: 0.9111 (m-10) cc_final: 0.7782 (m-10) REVERT: d 195 ASP cc_start: 0.9115 (m-30) cc_final: 0.8786 (m-30) REVERT: d 229 ASN cc_start: 0.9296 (p0) cc_final: 0.9062 (p0) REVERT: d 243 LYS cc_start: 0.8810 (mmpt) cc_final: 0.8343 (mmtt) REVERT: d 285 PHE cc_start: 0.8195 (t80) cc_final: 0.7957 (t80) REVERT: d 337 GLN cc_start: 0.8808 (pt0) cc_final: 0.8358 (pp30) REVERT: d 364 GLU cc_start: 0.9177 (mm-30) cc_final: 0.8705 (tp30) REVERT: d 466 MET cc_start: 0.9097 (tpp) cc_final: 0.8804 (tpp) REVERT: d 557 SER cc_start: 0.8729 (t) cc_final: 0.8191 (p) REVERT: d 558 ASN cc_start: 0.9223 (m-40) cc_final: 0.8768 (m110) REVERT: d 565 GLU cc_start: 0.8028 (tp30) cc_final: 0.7770 (tm-30) REVERT: d 587 ASP cc_start: 0.9265 (t0) cc_final: 0.8849 (t0) REVERT: d 624 GLU cc_start: 0.8606 (mp0) cc_final: 0.8398 (mp0) REVERT: d 656 MET cc_start: 0.9436 (tpp) cc_final: 0.9109 (tpp) REVERT: d 665 ASP cc_start: 0.9223 (OUTLIER) cc_final: 0.8873 (p0) REVERT: d 886 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.9065 (tt) REVERT: d 1093 MET cc_start: 0.8816 (mmt) cc_final: 0.7991 (mmm) REVERT: d 1131 LYS cc_start: 0.9033 (ttmt) cc_final: 0.8671 (ttmt) REVERT: d 1169 GLU cc_start: 0.9218 (mm-30) cc_final: 0.8648 (mt-10) REVERT: d 1181 MET cc_start: 0.8773 (ttp) cc_final: 0.8401 (ttp) REVERT: d 1252 ASP cc_start: 0.8191 (t0) cc_final: 0.7871 (t0) REVERT: d 1255 ASN cc_start: 0.8170 (m110) cc_final: 0.7530 (m110) REVERT: e 267 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8740 (ptpt) REVERT: e 329 GLU cc_start: 0.9100 (mm-30) cc_final: 0.8694 (mm-30) REVERT: e 353 MET cc_start: 0.9255 (mmm) cc_final: 0.8973 (mmt) REVERT: e 406 MET cc_start: 0.8991 (mtm) cc_final: 0.8741 (mtm) REVERT: e 438 GLN cc_start: 0.9090 (tp40) cc_final: 0.8772 (tp40) REVERT: e 480 GLU cc_start: 0.8460 (pp20) cc_final: 0.7804 (pp20) REVERT: e 513 GLU cc_start: 0.8481 (mp0) cc_final: 0.7914 (mp0) REVERT: e 527 ASN cc_start: 0.7906 (OUTLIER) cc_final: 0.7369 (p0) REVERT: e 615 LYS cc_start: 0.8888 (ptmm) cc_final: 0.8573 (tptt) REVERT: e 628 ASP cc_start: 0.9061 (m-30) cc_final: 0.8424 (m-30) REVERT: e 641 ASP cc_start: 0.8300 (t0) cc_final: 0.7788 (t0) REVERT: e 664 MET cc_start: 0.8282 (mtp) cc_final: 0.8058 (mtp) REVERT: e 758 THR cc_start: 0.9272 (m) cc_final: 0.8843 (p) REVERT: e 839 ASP cc_start: 0.7838 (t0) cc_final: 0.7587 (t70) REVERT: e 908 MET cc_start: 0.8710 (tpp) cc_final: 0.8481 (ttp) REVERT: e 956 ARG cc_start: 0.8720 (mtm-85) cc_final: 0.8475 (mtm-85) REVERT: e 981 ASP cc_start: 0.8867 (t0) cc_final: 0.8444 (t70) REVERT: e 982 MET cc_start: 0.8971 (tmm) cc_final: 0.8132 (tmm) REVERT: e 985 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8174 (mt-10) REVERT: e 994 MET cc_start: 0.9296 (ppp) cc_final: 0.8398 (ppp) REVERT: e 1029 GLU cc_start: 0.8666 (tt0) cc_final: 0.8379 (tm-30) REVERT: e 1087 MET cc_start: 0.9531 (mmm) cc_final: 0.9321 (mmm) REVERT: e 1100 MET cc_start: 0.4854 (ttt) cc_final: 0.4459 (tpt) REVERT: e 1105 GLU cc_start: 0.7803 (pp20) cc_final: 0.7491 (pp20) REVERT: e 1127 ASP cc_start: 0.9040 (m-30) cc_final: 0.8809 (m-30) outliers start: 645 outliers final: 513 residues processed: 3335 average time/residue: 1.1827 time to fit residues: 7075.0127 Evaluate side-chains 3363 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 552 poor density : 2811 time to evaluate : 11.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 139 VAL Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 93 ASN Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 133 LEU Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 48 SER Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 49 ASN Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain 5 residue 148 LYS Chi-restraints excluded: chain 5 residue 156 GLU Chi-restraints excluded: chain 5 residue 161 ILE Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 152 THR Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 298 GLU Chi-restraints excluded: chain A residue 320 SER Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain A residue 616 ASP Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 672 SER Chi-restraints excluded: chain A residue 687 CYS Chi-restraints excluded: chain A residue 704 GLN Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 849 VAL Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 975 THR Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1135 LEU Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1212 THR Chi-restraints excluded: chain A residue 1249 GLU Chi-restraints excluded: chain A residue 1251 VAL Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain A residue 1272 MET Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 727 PHE Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 737 GLU Chi-restraints excluded: chain B residue 751 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1208 SER Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1247 LEU Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 460 SER Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 495 SER Chi-restraints excluded: chain C residue 519 ILE Chi-restraints excluded: chain C residue 540 SER Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 686 ARG Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 905 ILE Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 954 SER Chi-restraints excluded: chain C residue 982 MET Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1027 THR Chi-restraints excluded: chain C residue 1044 ASP Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 347 ARG Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 458 THR Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 582 ARG Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 639 THR Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 770 GLU Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 821 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 896 VAL Chi-restraints excluded: chain D residue 932 VAL Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1192 SER Chi-restraints excluded: chain D residue 1252 ASP Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 469 LEU Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 833 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 887 LEU Chi-restraints excluded: chain E residue 890 LYS Chi-restraints excluded: chain E residue 938 ILE Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 981 ASP Chi-restraints excluded: chain E residue 1052 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1102 VAL Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1199 ILE Chi-restraints excluded: chain E residue 1216 SER Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 34 LEU Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 194 ASP Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 279 LEU Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 335 VAL Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 422 LEU Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 581 VAL Chi-restraints excluded: chain H residue 725 VAL Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 987 ASP Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 1019 MET Chi-restraints excluded: chain I residue 3 ASN Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 235 LEU Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 301 LEU Chi-restraints excluded: chain I residue 304 LEU Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 420 LEU Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 697 VAL Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 788 LEU Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 886 VAL Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 945 THR Chi-restraints excluded: chain I residue 984 LEU Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 60 PHE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 223 HIS Chi-restraints excluded: chain J residue 240 GLN Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 697 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 922 LEU Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 946 ASN Chi-restraints excluded: chain J residue 963 MET Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain J residue 1011 LEU Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 60 PHE Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 562 LEU Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 720 THR Chi-restraints excluded: chain K residue 731 CYS Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 759 SER Chi-restraints excluded: chain K residue 821 ASP Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 901 MET Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain L residue 25 TYR Chi-restraints excluded: chain L residue 28 HIS Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 101 TYR Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 166 VAL Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 235 LEU Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 309 THR Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 738 ARG Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 878 ILE Chi-restraints excluded: chain L residue 956 ARG Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 6 LEU Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 135 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 187 LEU Chi-restraints excluded: chain R residue 193 ILE Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 343 VAL Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 567 VAL Chi-restraints excluded: chain R residue 583 ASN Chi-restraints excluded: chain R residue 599 LEU Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 716 VAL Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 787 ILE Chi-restraints excluded: chain R residue 820 GLN Chi-restraints excluded: chain R residue 888 PHE Chi-restraints excluded: chain R residue 1018 GLN Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1129 LEU Chi-restraints excluded: chain R residue 1134 LEU Chi-restraints excluded: chain R residue 1150 LEU Chi-restraints excluded: chain R residue 1194 LYS Chi-restraints excluded: chain R residue 1221 ILE Chi-restraints excluded: chain R residue 1240 ILE Chi-restraints excluded: chain U residue 21 LEU Chi-restraints excluded: chain U residue 27 ASP Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain U residue 250 SER Chi-restraints excluded: chain U residue 292 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 386 SER Chi-restraints excluded: chain U residue 417 SER Chi-restraints excluded: chain U residue 452 MET Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 582 SER Chi-restraints excluded: chain U residue 595 LEU Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 312 SER Chi-restraints excluded: chain a residue 359 LEU Chi-restraints excluded: chain a residue 372 LEU Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 509 ILE Chi-restraints excluded: chain a residue 520 ILE Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 662 ILE Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 779 GLN Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 821 VAL Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 847 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 948 TYR Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1070 ASP Chi-restraints excluded: chain a residue 1084 SER Chi-restraints excluded: chain a residue 1105 GLU Chi-restraints excluded: chain a residue 1114 LEU Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 236 SER Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 448 VAL Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 547 SER Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 729 SER Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 887 LEU Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1000 GLN Chi-restraints excluded: chain b residue 1055 LEU Chi-restraints excluded: chain b residue 1112 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1178 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1252 ASP Chi-restraints excluded: chain b residue 1268 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 219 HIS Chi-restraints excluded: chain c residue 256 VAL Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 632 LEU Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 779 GLN Chi-restraints excluded: chain c residue 790 VAL Chi-restraints excluded: chain c residue 850 THR Chi-restraints excluded: chain c residue 865 SER Chi-restraints excluded: chain c residue 905 ILE Chi-restraints excluded: chain c residue 948 TYR Chi-restraints excluded: chain c residue 975 THR Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1154 ARG Chi-restraints excluded: chain c residue 1175 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 605 THR Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 626 LEU Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 738 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 786 THR Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 870 THR Chi-restraints excluded: chain d residue 886 LEU Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 932 VAL Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 1119 THR Chi-restraints excluded: chain d residue 1135 LEU Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 267 LYS Chi-restraints excluded: chain e residue 305 VAL Chi-restraints excluded: chain e residue 331 ASN Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 347 ARG Chi-restraints excluded: chain e residue 364 GLU Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 393 SER Chi-restraints excluded: chain e residue 527 ASN Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 611 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 739 LEU Chi-restraints excluded: chain e residue 762 THR Chi-restraints excluded: chain e residue 802 LEU Chi-restraints excluded: chain e residue 836 VAL Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 867 THR Chi-restraints excluded: chain e residue 945 VAL Chi-restraints excluded: chain e residue 983 LEU Chi-restraints excluded: chain e residue 1005 ASN Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1190 ILE Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1087 optimal weight: 7.9990 chunk 1750 optimal weight: 0.7980 chunk 1068 optimal weight: 7.9990 chunk 830 optimal weight: 10.0000 chunk 1216 optimal weight: 7.9990 chunk 1836 optimal weight: 3.9990 chunk 1689 optimal weight: 7.9990 chunk 1462 optimal weight: 4.9990 chunk 151 optimal weight: 9.9990 chunk 1129 optimal weight: 9.9990 chunk 896 optimal weight: 40.0000 overall best weight: 5.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 550 GLN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1116 GLN ** C1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 550 GLN D 585 ASN ** D 692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1033 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 GLN H 24 HIS ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1014 HIS ** R1196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 451 GLN ** a 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 667 GLN b 710 HIS ** c 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 340 ASN ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 369 ASN e 527 ASN ** e 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8186 moved from start: 0.6254 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.212 149806 Z= 0.357 Angle : 0.766 59.199 204646 Z= 0.395 Chirality : 0.047 0.728 23179 Planarity : 0.005 0.124 26460 Dihedral : 5.054 59.885 20438 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 15.19 Ramachandran Plot: Outliers : 0.04 % Allowed : 6.96 % Favored : 93.00 % Rotamer: Outliers : 3.82 % Allowed : 21.80 % Favored : 74.38 % Cbeta Deviations : 0.01 % 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: -0.91 (0.06), residues: 18445 helix: 1.08 (0.07), residues: 6639 sheet: -1.11 (0.11), residues: 2073 loop : -1.76 (0.06), residues: 9733 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP I 43 HIS 0.022 0.001 HIS I 747 PHE 0.057 0.002 PHE H 114 TYR 0.090 0.002 TYR L 130 ARG 0.029 0.001 ARG D 780 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36890 Ramachandran restraints generated. 18445 Oldfield, 0 Emsley, 18445 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3420 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 619 poor density : 2801 time to evaluate : 12.372 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 97 GLU cc_start: 0.7429 (tm-30) cc_final: 0.6942 (tm-30) REVERT: 1 117 LYS cc_start: 0.9049 (mptt) cc_final: 0.8681 (mmmt) REVERT: 1 142 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8181 (mm-30) REVERT: 2 51 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7871 (pm20) REVERT: 2 78 GLU cc_start: 0.8497 (pt0) cc_final: 0.8256 (pt0) REVERT: 2 82 ASP cc_start: 0.8531 (p0) cc_final: 0.8278 (p0) REVERT: 2 131 ASN cc_start: 0.9226 (m-40) cc_final: 0.8809 (m-40) REVERT: 2 132 GLU cc_start: 0.8850 (tt0) cc_final: 0.8530 (tt0) REVERT: 3 3 ARG cc_start: 0.8397 (mmm160) cc_final: 0.8178 (mmm160) REVERT: 3 99 ARG cc_start: 0.8697 (mtp85) cc_final: 0.8256 (mtp85) REVERT: 3 101 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8248 (mt-10) REVERT: 3 103 ASP cc_start: 0.9006 (m-30) cc_final: 0.8633 (m-30) REVERT: 3 112 ASP cc_start: 0.8386 (t0) cc_final: 0.8084 (t0) REVERT: 3 132 GLU cc_start: 0.8540 (tt0) cc_final: 0.7981 (tt0) REVERT: 3 142 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8282 (mm-30) REVERT: 4 53 TYR cc_start: 0.8834 (t80) cc_final: 0.8278 (t80) REVERT: 4 54 LYS cc_start: 0.8651 (tmtt) cc_final: 0.8307 (tmtt) REVERT: 4 73 MET cc_start: 0.8663 (pmm) cc_final: 0.7667 (ptp) REVERT: 4 119 GLN cc_start: 0.8771 (mt0) cc_final: 0.8022 (mt0) REVERT: 4 145 SER cc_start: 0.9096 (m) cc_final: 0.8573 (t) REVERT: 4 150 MET cc_start: 0.8388 (tpp) cc_final: 0.8100 (tpp) REVERT: 4 154 ILE cc_start: 0.8962 (mt) cc_final: 0.8531 (mt) REVERT: 5 120 VAL cc_start: 0.7947 (t) cc_final: 0.7533 (p) REVERT: 5 131 ASN cc_start: 0.9524 (m-40) cc_final: 0.8912 (m110) REVERT: 5 163 SER cc_start: 0.9280 (OUTLIER) cc_final: 0.8832 (p) REVERT: A 222 GLU cc_start: 0.9215 (tp30) cc_final: 0.9005 (tp30) REVERT: A 329 GLU cc_start: 0.8587 (mt-10) cc_final: 0.8336 (mt-10) REVERT: A 502 ASN cc_start: 0.8822 (t0) cc_final: 0.8118 (t0) REVERT: A 605 THR cc_start: 0.9316 (m) cc_final: 0.8872 (p) REVERT: A 609 ASP cc_start: 0.8281 (t0) cc_final: 0.7833 (t0) REVERT: A 655 MET cc_start: 0.9034 (tpp) cc_final: 0.8230 (tmm) REVERT: A 664 MET cc_start: 0.6926 (mpp) cc_final: 0.6647 (pmm) REVERT: A 698 ASP cc_start: 0.8106 (t0) cc_final: 0.7885 (t0) REVERT: A 846 MET cc_start: 0.9297 (ppp) cc_final: 0.8962 (ppp) REVERT: A 1029 GLU cc_start: 0.8698 (tm-30) cc_final: 0.8334 (tm-30) REVERT: A 1082 ARG cc_start: 0.8975 (mtt90) cc_final: 0.7292 (ptt180) REVERT: A 1097 GLU cc_start: 0.8649 (tt0) cc_final: 0.8199 (tp30) REVERT: A 1135 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8914 (pt) REVERT: A 1233 ASN cc_start: 0.8849 (t0) cc_final: 0.8574 (t0) REVERT: A 1255 ASN cc_start: 0.9073 (OUTLIER) cc_final: 0.8615 (p0) REVERT: B 184 HIS cc_start: 0.7594 (OUTLIER) cc_final: 0.6898 (t-90) REVERT: B 243 LYS cc_start: 0.8509 (ptpp) cc_final: 0.8107 (ptpp) REVERT: B 361 MET cc_start: 0.9070 (tmm) cc_final: 0.8611 (tmm) REVERT: B 455 ASP cc_start: 0.8425 (p0) cc_final: 0.8125 (p0) REVERT: B 464 ARG cc_start: 0.4542 (mmt180) cc_final: 0.4146 (mmt180) REVERT: B 575 SER cc_start: 0.9153 (t) cc_final: 0.8890 (p) REVERT: B 582 ARG cc_start: 0.8216 (ttp80) cc_final: 0.7968 (ttp80) REVERT: B 720 ARG cc_start: 0.8002 (ttp80) cc_final: 0.7771 (ttm110) REVERT: B 732 LEU cc_start: 0.8917 (OUTLIER) cc_final: 0.8396 (pp) REVERT: B 791 SER cc_start: 0.8655 (m) cc_final: 0.7967 (t) REVERT: B 863 SER cc_start: 0.9191 (t) cc_final: 0.8943 (p) REVERT: B 890 LYS cc_start: 0.8583 (pttm) cc_final: 0.8334 (pttp) REVERT: B 1009 PHE cc_start: 0.8570 (m-80) cc_final: 0.8334 (m-80) REVERT: B 1080 ASP cc_start: 0.8035 (p0) cc_final: 0.7263 (p0) REVERT: B 1101 MET cc_start: 0.4480 (pmm) cc_final: 0.3636 (pmm) REVERT: B 1140 GLU cc_start: 0.7624 (tp30) cc_final: 0.7210 (tp30) REVERT: B 1230 GLU cc_start: 0.8196 (mp0) cc_final: 0.7719 (mp0) REVERT: B 1247 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8702 (tt) REVERT: C 398 ASP cc_start: 0.8205 (t0) cc_final: 0.7667 (t0) REVERT: C 400 GLU cc_start: 0.8860 (mm-30) cc_final: 0.7975 (mm-30) REVERT: C 428 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.7752 (tpp80) REVERT: C 435 ASP cc_start: 0.8379 (t0) cc_final: 0.8131 (t0) REVERT: C 455 ASP cc_start: 0.8386 (t0) cc_final: 0.7748 (t0) REVERT: C 550 GLN cc_start: 0.8991 (pm20) cc_final: 0.8667 (pm20) REVERT: C 557 SER cc_start: 0.9482 (t) cc_final: 0.9069 (p) REVERT: C 634 LEU cc_start: 0.9285 (mm) cc_final: 0.9025 (mm) REVERT: C 641 ASP cc_start: 0.9468 (t0) cc_final: 0.8963 (t70) REVERT: C 667 GLN cc_start: 0.8386 (pm20) cc_final: 0.8180 (mt0) REVERT: C 686 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.7970 (ptp-110) REVERT: C 818 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7628 (mt-10) REVERT: C 863 SER cc_start: 0.9319 (m) cc_final: 0.8868 (p) REVERT: C 894 ASP cc_start: 0.8254 (t0) cc_final: 0.7958 (t0) REVERT: C 978 ASP cc_start: 0.9103 (t70) cc_final: 0.8684 (t0) REVERT: C 994 MET cc_start: 0.8050 (mtp) cc_final: 0.7810 (ttp) REVERT: C 1014 GLU cc_start: 0.5425 (mm-30) cc_final: 0.4136 (mm-30) REVERT: C 1022 ASP cc_start: 0.9151 (t70) cc_final: 0.8942 (t0) REVERT: C 1034 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8483 (mm-30) REVERT: C 1239 ASP cc_start: 0.9038 (m-30) cc_final: 0.8632 (p0) REVERT: D 364 GLU cc_start: 0.9317 (mm-30) cc_final: 0.8679 (mm-30) REVERT: D 446 GLU cc_start: 0.8244 (mt-10) cc_final: 0.8013 (mt-10) REVERT: D 449 ASP cc_start: 0.8547 (m-30) cc_final: 0.8250 (m-30) REVERT: D 525 ILE cc_start: 0.9356 (OUTLIER) cc_final: 0.9136 (tp) REVERT: D 582 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.8069 (mmp80) REVERT: D 609 ASP cc_start: 0.9255 (t0) cc_final: 0.8743 (t70) REVERT: D 711 ARG cc_start: 0.8950 (tpp80) cc_final: 0.8623 (tpp80) REVERT: D 720 ARG cc_start: 0.8393 (tmm160) cc_final: 0.7676 (tmm160) REVERT: D 846 MET cc_start: 0.8809 (tmm) cc_final: 0.8439 (tmm) REVERT: D 859 GLN cc_start: 0.4888 (tt0) cc_final: 0.4617 (tt0) REVERT: D 878 ASP cc_start: 0.7782 (t0) cc_final: 0.7360 (t0) REVERT: D 896 VAL cc_start: 0.8930 (OUTLIER) cc_final: 0.8724 (m) REVERT: D 906 TYR cc_start: 0.8995 (t80) cc_final: 0.8529 (t80) REVERT: D 967 GLU cc_start: 0.8516 (tp30) cc_final: 0.8163 (tp30) REVERT: D 978 ASP cc_start: 0.8779 (t70) cc_final: 0.8318 (t70) REVERT: D 981 ASP cc_start: 0.8992 (p0) cc_final: 0.8726 (p0) REVERT: D 1014 GLU cc_start: 0.5697 (mm-30) cc_final: 0.5246 (mm-30) REVERT: D 1022 ASP cc_start: 0.8925 (t0) cc_final: 0.8434 (t0) REVERT: D 1080 ASP cc_start: 0.7883 (t0) cc_final: 0.7590 (t70) REVERT: D 1249 GLU cc_start: 0.8112 (mp0) cc_final: 0.7696 (mp0) REVERT: E 293 GLN cc_start: 0.8603 (mt0) cc_final: 0.8284 (mt0) REVERT: E 302 SER cc_start: 0.9297 (m) cc_final: 0.8862 (p) REVERT: E 319 ASP cc_start: 0.8942 (t0) cc_final: 0.8440 (t70) REVERT: E 375 HIS cc_start: 0.9262 (OUTLIER) cc_final: 0.8648 (p90) REVERT: E 435 ASP cc_start: 0.8249 (t0) cc_final: 0.7966 (t0) REVERT: E 444 MET cc_start: 0.8865 (mmt) cc_final: 0.8454 (mmt) REVERT: E 523 MET cc_start: 0.9314 (tmm) cc_final: 0.9023 (ttt) REVERT: E 709 ILE cc_start: 0.9148 (mt) cc_final: 0.8883 (mm) REVERT: E 781 TYR cc_start: 0.8215 (m-10) cc_final: 0.7597 (m-10) REVERT: E 812 GLN cc_start: 0.9127 (OUTLIER) cc_final: 0.8238 (tm-30) REVERT: E 846 MET cc_start: 0.9209 (ppp) cc_final: 0.8836 (ppp) REVERT: E 913 GLU cc_start: 0.7684 (pt0) cc_final: 0.7256 (tt0) REVERT: E 978 ASP cc_start: 0.8938 (t0) cc_final: 0.8556 (t0) REVERT: E 985 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8143 (mm-30) REVERT: E 1023 CYS cc_start: 0.9384 (m) cc_final: 0.8845 (m) REVERT: E 1087 MET cc_start: 0.8905 (ttp) cc_final: 0.8689 (ttm) REVERT: E 1105 GLU cc_start: 0.8506 (mm-30) cc_final: 0.8256 (tp30) REVERT: E 1181 MET cc_start: 0.8925 (ttp) cc_final: 0.8494 (ttm) REVERT: E 1206 ASP cc_start: 0.8614 (m-30) cc_final: 0.8413 (m-30) REVERT: H 34 LEU cc_start: 0.8170 (OUTLIER) cc_final: 0.7922 (tt) REVERT: H 68 PHE cc_start: 0.8264 (m-10) cc_final: 0.7918 (m-80) REVERT: H 69 ASP cc_start: 0.6771 (t0) cc_final: 0.6545 (t0) REVERT: H 86 MET cc_start: 0.8061 (ttp) cc_final: 0.7800 (mtp) REVERT: H 112 ASN cc_start: 0.7178 (t0) cc_final: 0.6949 (t0) REVERT: H 135 LEU cc_start: 0.7391 (mp) cc_final: 0.7182 (mp) REVERT: H 158 GLN cc_start: 0.6810 (mp10) cc_final: 0.6535 (mp10) REVERT: H 175 MET cc_start: 0.5793 (mmm) cc_final: 0.5332 (mmm) REVERT: H 183 ASP cc_start: 0.7654 (t70) cc_final: 0.7104 (t0) REVERT: H 271 ARG cc_start: 0.8862 (mmm-85) cc_final: 0.8218 (mmt180) REVERT: H 278 ARG cc_start: 0.5986 (mtm180) cc_final: 0.5411 (ttm-80) REVERT: H 349 ARG cc_start: 0.0098 (mtt180) cc_final: -0.1481 (ttm-80) REVERT: H 367 TYR cc_start: 0.8466 (t80) cc_final: 0.8083 (t80) REVERT: H 379 MET cc_start: 0.7300 (mpp) cc_final: 0.6410 (mtp) REVERT: H 419 GLN cc_start: 0.8043 (tt0) cc_final: 0.7146 (tm-30) REVERT: H 422 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8362 (pt) REVERT: H 718 ASN cc_start: 0.8967 (m110) cc_final: 0.7755 (p0) REVERT: H 719 MET cc_start: 0.6120 (pp-130) cc_final: 0.5389 (ppp) REVERT: H 731 CYS cc_start: 0.8526 (m) cc_final: 0.8163 (m) REVERT: H 738 ARG cc_start: 0.5747 (ptm-80) cc_final: 0.5284 (tmt170) REVERT: H 799 ASN cc_start: 0.8763 (m-40) cc_final: 0.8510 (p0) REVERT: H 814 GLU cc_start: 0.9291 (tp30) cc_final: 0.9013 (tm-30) REVERT: H 899 LYS cc_start: 0.8383 (mttt) cc_final: 0.7833 (tptt) REVERT: H 944 GLN cc_start: 0.8361 (mm110) cc_final: 0.8141 (mm110) REVERT: H 950 LYS cc_start: 0.7829 (ttmt) cc_final: 0.7469 (tppt) REVERT: H 987 ASP cc_start: 0.6270 (OUTLIER) cc_final: 0.5971 (p0) REVERT: H 1019 MET cc_start: 0.7040 (OUTLIER) cc_final: 0.6606 (ptp) REVERT: I 13 LEU cc_start: 0.6922 (pt) cc_final: 0.6381 (pt) REVERT: I 101 TYR cc_start: 0.6856 (OUTLIER) cc_final: 0.6605 (t80) REVERT: I 202 ASP cc_start: 0.8328 (t0) cc_final: 0.7964 (t0) REVERT: I 210 PHE cc_start: 0.6932 (t80) cc_final: 0.6684 (t80) REVERT: I 237 THR cc_start: 0.7917 (t) cc_final: 0.7216 (p) REVERT: I 241 MET cc_start: 0.7529 (ttt) cc_final: 0.7054 (ttt) REVERT: I 247 HIS cc_start: 0.8178 (m90) cc_final: 0.7815 (m90) REVERT: I 409 GLU cc_start: 0.8815 (mm-30) cc_final: 0.8405 (mp0) REVERT: I 425 ASP cc_start: 0.8211 (t0) cc_final: 0.7325 (m-30) REVERT: I 525 ASP cc_start: 0.8232 (p0) cc_final: 0.7657 (p0) REVERT: I 578 VAL cc_start: 0.7519 (OUTLIER) cc_final: 0.7273 (p) REVERT: I 632 LEU cc_start: 0.9280 (mp) cc_final: 0.8944 (mp) REVERT: I 778 ARG cc_start: 0.8268 (tpt-90) cc_final: 0.8010 (tpm170) REVERT: I 901 MET cc_start: 0.8142 (ptt) cc_final: 0.7851 (pmm) REVERT: I 946 ASN cc_start: 0.8489 (m-40) cc_final: 0.7723 (t0) REVERT: I 951 PHE cc_start: 0.7283 (m-80) cc_final: 0.7073 (m-80) REVERT: I 1019 MET cc_start: 0.8198 (ptt) cc_final: 0.7488 (ptp) REVERT: J 8 ARG cc_start: 0.7860 (ptm-80) cc_final: 0.7541 (ppt170) REVERT: J 23 ARG cc_start: 0.8274 (ptt-90) cc_final: 0.7048 (ttt180) REVERT: J 112 ASN cc_start: 0.7290 (t0) cc_final: 0.7007 (t0) REVERT: J 127 GLN cc_start: 0.7659 (mm110) cc_final: 0.7133 (mm110) REVERT: J 205 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8438 (tt0) REVERT: J 217 SER cc_start: 0.8898 (p) cc_final: 0.8344 (m) REVERT: J 247 HIS cc_start: 0.8528 (m-70) cc_final: 0.8033 (m-70) REVERT: J 250 ASN cc_start: 0.5029 (OUTLIER) cc_final: 0.4449 (p0) REVERT: J 291 TYR cc_start: 0.7659 (t80) cc_final: 0.7191 (t80) REVERT: J 297 LEU cc_start: 0.8149 (tp) cc_final: 0.7759 (tp) REVERT: J 301 LEU cc_start: 0.7078 (mp) cc_final: 0.6680 (mp) REVERT: J 348 GLU cc_start: 0.8060 (mp0) cc_final: 0.7687 (mm-30) REVERT: J 409 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8568 (tp30) REVERT: J 413 MET cc_start: 0.7874 (tpt) cc_final: 0.7460 (tpp) REVERT: J 417 LEU cc_start: 0.8839 (mp) cc_final: 0.8638 (mp) REVERT: J 440 ASP cc_start: 0.7984 (t0) cc_final: 0.7741 (m-30) REVERT: J 579 ASP cc_start: 0.7697 (p0) cc_final: 0.7349 (p0) REVERT: J 684 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8393 (tt) REVERT: J 901 MET cc_start: 0.8204 (mtm) cc_final: 0.7988 (pmm) REVERT: J 970 CYS cc_start: 0.8967 (t) cc_final: 0.7836 (p) REVERT: J 993 LEU cc_start: 0.8242 (mt) cc_final: 0.7975 (mm) REVERT: J 997 GLU cc_start: 0.9115 (mt-10) cc_final: 0.8699 (mp0) REVERT: K 23 ARG cc_start: 0.7961 (ptt-90) cc_final: 0.6701 (ttt180) REVERT: K 24 HIS cc_start: 0.6318 (m-70) cc_final: 0.6007 (m170) REVERT: K 127 GLN cc_start: 0.7713 (pp30) cc_final: 0.7452 (pp30) REVERT: K 160 HIS cc_start: 0.6477 (m-70) cc_final: 0.5909 (m170) REVERT: K 247 HIS cc_start: 0.8213 (m90) cc_final: 0.7630 (m90) REVERT: K 269 ARG cc_start: 0.8858 (mmt90) cc_final: 0.8388 (mmp80) REVERT: K 325 ARG cc_start: 0.8660 (ttt-90) cc_final: 0.8233 (ttm-80) REVERT: K 349 ARG cc_start: 0.0136 (mtt180) cc_final: -0.1667 (ttm170) REVERT: K 411 ASP cc_start: 0.9183 (t0) cc_final: 0.8633 (m-30) REVERT: K 423 ARG cc_start: 0.7913 (ttm-80) cc_final: 0.7518 (ttm-80) REVERT: K 425 ASP cc_start: 0.8790 (t0) cc_final: 0.8243 (m-30) REVERT: K 433 GLU cc_start: 0.8211 (mm-30) cc_final: 0.7591 (pm20) REVERT: K 486 ASP cc_start: 0.9202 (m-30) cc_final: 0.8804 (m-30) REVERT: K 510 GLN cc_start: 0.7208 (mm110) cc_final: 0.6915 (mp10) REVERT: K 631 ILE cc_start: 0.8795 (mm) cc_final: 0.8419 (pt) REVERT: K 719 MET cc_start: 0.7351 (pp-130) cc_final: 0.6454 (ppp) REVERT: K 989 ARG cc_start: 0.8557 (mtt180) cc_final: 0.8317 (mtt90) REVERT: K 1010 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8714 (pt0) REVERT: K 1019 MET cc_start: 0.6809 (pmm) cc_final: 0.6216 (pmm) REVERT: L 23 ARG cc_start: 0.7749 (ptt-90) cc_final: 0.6457 (ptm-80) REVERT: L 25 TYR cc_start: 0.5811 (OUTLIER) cc_final: 0.4824 (m-80) REVERT: L 84 GLN cc_start: 0.7895 (mt0) cc_final: 0.7541 (mt0) REVERT: L 101 TYR cc_start: 0.8439 (OUTLIER) cc_final: 0.7714 (t80) REVERT: L 200 TYR cc_start: 0.8047 (m-80) cc_final: 0.7578 (m-80) REVERT: L 205 GLU cc_start: 0.8822 (tp30) cc_final: 0.8197 (tp30) REVERT: L 209 ARG cc_start: 0.3424 (ttt180) cc_final: 0.2802 (mmm160) REVERT: L 224 TYR cc_start: 0.8530 (m-80) cc_final: 0.8051 (t80) REVERT: L 247 HIS cc_start: 0.8017 (m90) cc_final: 0.7722 (m90) REVERT: L 274 GLN cc_start: 0.8520 (mt0) cc_final: 0.8068 (pm20) REVERT: L 337 ASP cc_start: 0.7332 (m-30) cc_final: 0.6749 (t70) REVERT: L 347 GLN cc_start: 0.7844 (mm-40) cc_final: 0.7160 (mt0) REVERT: L 349 ARG cc_start: -0.0836 (mtt180) cc_final: -0.1779 (mtt-85) REVERT: L 413 MET cc_start: 0.8711 (tpp) cc_final: 0.7998 (mpp) REVERT: L 419 GLN cc_start: 0.8570 (tm-30) cc_final: 0.7944 (tm-30) REVERT: L 495 GLN cc_start: 0.8260 (mm-40) cc_final: 0.7945 (tt0) REVERT: L 497 ILE cc_start: 0.8236 (pt) cc_final: 0.7746 (mp) REVERT: L 525 ASP cc_start: 0.8284 (p0) cc_final: 0.7564 (p0) REVERT: L 534 MET cc_start: 0.9312 (mmm) cc_final: 0.8940 (mmm) REVERT: L 537 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8657 (mmmt) REVERT: L 650 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7677 (tt0) REVERT: L 708 ILE cc_start: 0.7783 (pt) cc_final: 0.7380 (pt) REVERT: L 718 ASN cc_start: 0.9188 (m-40) cc_final: 0.8919 (p0) REVERT: L 738 ARG cc_start: 0.7895 (OUTLIER) cc_final: 0.7580 (ttm-80) REVERT: L 746 SER cc_start: 0.8747 (t) cc_final: 0.8361 (p) REVERT: L 812 ASN cc_start: 0.8754 (m-40) cc_final: 0.8534 (m110) REVERT: L 823 ASP cc_start: 0.7523 (t0) cc_final: 0.6885 (m-30) REVERT: L 989 ARG cc_start: 0.8295 (mtp-110) cc_final: 0.7800 (mtt90) REVERT: L 997 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8484 (mm-30) REVERT: R 14 GLU cc_start: 0.7915 (pm20) cc_final: 0.7620 (pm20) REVERT: R 37 PHE cc_start: 0.9113 (OUTLIER) cc_final: 0.8382 (m-80) REVERT: R 86 TYR cc_start: 0.8047 (m-10) cc_final: 0.7770 (m-10) REVERT: R 90 ASP cc_start: 0.8868 (t0) cc_final: 0.8213 (t0) REVERT: R 192 GLU cc_start: 0.8565 (mm-30) cc_final: 0.8309 (mm-30) REVERT: R 240 GLN cc_start: 0.9131 (tp40) cc_final: 0.8851 (tp40) REVERT: R 255 GLN cc_start: 0.8423 (mt0) cc_final: 0.8161 (mt0) REVERT: R 287 GLU cc_start: 0.7978 (tm-30) cc_final: 0.7655 (pp20) REVERT: R 387 GLN cc_start: 0.9128 (tm-30) cc_final: 0.8609 (tm-30) REVERT: R 394 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7556 (mm-30) REVERT: R 454 GLN cc_start: 0.9215 (tp-100) cc_final: 0.8826 (tm-30) REVERT: R 529 MET cc_start: 0.7139 (ptp) cc_final: 0.6014 (ppp) REVERT: R 551 TYR cc_start: 0.8946 (t80) cc_final: 0.8716 (t80) REVERT: R 556 SER cc_start: 0.7921 (m) cc_final: 0.7410 (t) REVERT: R 636 ARG cc_start: 0.8593 (mtp180) cc_final: 0.8318 (mtp-110) REVERT: R 661 TYR cc_start: 0.8302 (m-80) cc_final: 0.7766 (m-80) REVERT: R 679 THR cc_start: 0.9334 (p) cc_final: 0.9068 (t) REVERT: R 704 THR cc_start: 0.8393 (m) cc_final: 0.8152 (p) REVERT: R 766 GLU cc_start: 0.9176 (pp20) cc_final: 0.8884 (pt0) REVERT: R 780 GLU cc_start: 0.8822 (tt0) cc_final: 0.8310 (tt0) REVERT: R 786 PHE cc_start: 0.9280 (m-80) cc_final: 0.9039 (m-80) REVERT: R 820 GLN cc_start: 0.8535 (OUTLIER) cc_final: 0.8007 (mt0) REVERT: R 829 VAL cc_start: 0.8606 (t) cc_final: 0.8391 (t) REVERT: R 886 TRP cc_start: 0.8442 (m100) cc_final: 0.7702 (m100) REVERT: R 976 ASP cc_start: 0.8523 (m-30) cc_final: 0.7698 (t0) REVERT: R 995 TRP cc_start: 0.9231 (t-100) cc_final: 0.8872 (t-100) REVERT: R 1015 LYS cc_start: 0.9302 (mmmm) cc_final: 0.9007 (mmtp) REVERT: R 1147 MET cc_start: 0.8550 (mmt) cc_final: 0.7913 (mmm) REVERT: U 50 MET cc_start: 0.8779 (mtp) cc_final: 0.8301 (mtt) REVERT: U 66 ARG cc_start: 0.8495 (tpt-90) cc_final: 0.8196 (tpt-90) REVERT: U 257 MET cc_start: 0.8938 (mtm) cc_final: 0.8562 (ptp) REVERT: U 334 GLU cc_start: 0.7104 (OUTLIER) cc_final: 0.6767 (mm-30) REVERT: U 362 THR cc_start: 0.8567 (m) cc_final: 0.8241 (p) REVERT: U 377 MET cc_start: 0.7749 (mmt) cc_final: 0.7494 (mmm) REVERT: U 439 ARG cc_start: 0.8841 (tpt90) cc_final: 0.8464 (tpt90) REVERT: U 447 GLU cc_start: 0.8693 (mm-30) cc_final: 0.7874 (mp0) REVERT: U 452 MET cc_start: 0.7078 (OUTLIER) cc_final: 0.6650 (pmm) REVERT: U 453 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6575 (mm-30) REVERT: U 474 ASP cc_start: 0.8005 (p0) cc_final: 0.7563 (t70) REVERT: U 505 ASP cc_start: 0.8929 (m-30) cc_final: 0.8663 (m-30) REVERT: U 553 GLU cc_start: 0.9166 (mp0) cc_final: 0.8570 (mp0) REVERT: U 592 LEU cc_start: 0.8900 (mt) cc_final: 0.8603 (mp) REVERT: U 599 TRP cc_start: 0.9262 (m100) cc_final: 0.8435 (m100) REVERT: U 711 MET cc_start: 0.4848 (ppp) cc_final: 0.4226 (ppp) REVERT: a 221 THR cc_start: 0.7875 (t) cc_final: 0.7541 (t) REVERT: a 324 MET cc_start: 0.7738 (ppp) cc_final: 0.7129 (ppp) REVERT: a 394 LEU cc_start: 0.9501 (mm) cc_final: 0.9275 (mt) REVERT: a 444 MET cc_start: 0.3581 (mpp) cc_final: 0.3356 (mmt) REVERT: a 469 LEU cc_start: 0.9640 (tp) cc_final: 0.9413 (tp) REVERT: a 538 ASP cc_start: 0.8593 (m-30) cc_final: 0.8333 (m-30) REVERT: a 628 ASP cc_start: 0.8650 (t0) cc_final: 0.8191 (t0) REVERT: a 779 GLN cc_start: 0.9587 (OUTLIER) cc_final: 0.8847 (tt0) REVERT: a 804 LYS cc_start: 0.9337 (ptmt) cc_final: 0.8622 (ptpp) REVERT: a 806 MET cc_start: 0.9380 (mmt) cc_final: 0.9066 (mmt) REVERT: a 825 MET cc_start: 0.9167 (mmt) cc_final: 0.8912 (mmm) REVERT: a 1056 TRP cc_start: 0.8843 (p90) cc_final: 0.8293 (p90) REVERT: a 1169 GLU cc_start: 0.9025 (tp30) cc_final: 0.8405 (mm-30) REVERT: a 1218 GLN cc_start: 0.7569 (pm20) cc_final: 0.7304 (pt0) REVERT: b 251 ASP cc_start: 0.7871 (t0) cc_final: 0.7442 (t0) REVERT: b 313 ASN cc_start: 0.9100 (m-40) cc_final: 0.8862 (m-40) REVERT: b 485 GLU cc_start: 0.8454 (tt0) cc_final: 0.8065 (tt0) REVERT: b 490 TYR cc_start: 0.9050 (m-10) cc_final: 0.8847 (m-80) REVERT: b 557 SER cc_start: 0.9294 (m) cc_final: 0.9002 (p) REVERT: b 636 LEU cc_start: 0.9384 (OUTLIER) cc_final: 0.8801 (mm) REVERT: b 641 ASP cc_start: 0.8749 (t70) cc_final: 0.8452 (t70) REVERT: b 739 LEU cc_start: 0.9313 (tp) cc_final: 0.9086 (tp) REVERT: b 890 LYS cc_start: 0.9174 (pttp) cc_final: 0.8936 (pttp) REVERT: b 981 ASP cc_start: 0.8281 (p0) cc_final: 0.8039 (p0) REVERT: b 1022 ASP cc_start: 0.8898 (t70) cc_final: 0.8511 (t0) REVERT: b 1117 MET cc_start: 0.8843 (mmm) cc_final: 0.8459 (mmm) REVERT: b 1191 SER cc_start: 0.9369 (m) cc_final: 0.8883 (p) REVERT: b 1203 GLU cc_start: 0.2895 (mm-30) cc_final: 0.1695 (mm-30) REVERT: b 1230 GLU cc_start: 0.8727 (OUTLIER) cc_final: 0.8204 (pm20) REVERT: b 1244 GLN cc_start: 0.9253 (pt0) cc_final: 0.8945 (pt0) REVERT: c 219 HIS cc_start: 0.6245 (OUTLIER) cc_final: 0.5939 (p90) REVERT: c 272 VAL cc_start: 0.9295 (t) cc_final: 0.8939 (m) REVERT: c 293 GLN cc_start: 0.8822 (mp10) cc_final: 0.8327 (mp10) REVERT: c 364 GLU cc_start: 0.8874 (tp30) cc_final: 0.8473 (tp30) REVERT: c 400 GLU cc_start: 0.8829 (mp0) cc_final: 0.8340 (tt0) REVERT: c 444 MET cc_start: 0.3188 (mpt) cc_final: 0.2954 (mmt) REVERT: c 466 MET cc_start: 0.8992 (tpp) cc_final: 0.8475 (tpp) REVERT: c 572 SER cc_start: 0.8797 (t) cc_final: 0.8240 (p) REVERT: c 709 ILE cc_start: 0.9384 (mm) cc_final: 0.9053 (mm) REVERT: c 779 GLN cc_start: 0.8048 (OUTLIER) cc_final: 0.7701 (tm-30) REVERT: c 921 ASP cc_start: 0.9160 (m-30) cc_final: 0.8908 (m-30) REVERT: c 1080 ASP cc_start: 0.8910 (p0) cc_final: 0.8429 (t0) REVERT: c 1093 MET cc_start: 0.8852 (mmt) cc_final: 0.7856 (mmm) REVERT: c 1140 GLU cc_start: 0.8946 (mt-10) cc_final: 0.8739 (mt-10) REVERT: c 1154 ARG cc_start: 0.8919 (OUTLIER) cc_final: 0.8523 (ptt-90) REVERT: c 1203 GLU cc_start: 0.8599 (pt0) cc_final: 0.8088 (pm20) REVERT: c 1249 GLU cc_start: 0.8664 (mp0) cc_final: 0.8217 (pm20) REVERT: c 1262 TYR cc_start: 0.9116 (m-10) cc_final: 0.7786 (m-10) REVERT: d 195 ASP cc_start: 0.9117 (m-30) cc_final: 0.8787 (m-30) REVERT: d 229 ASN cc_start: 0.9295 (p0) cc_final: 0.9061 (p0) REVERT: d 243 LYS cc_start: 0.8811 (mmpt) cc_final: 0.8345 (mmtt) REVERT: d 285 PHE cc_start: 0.8196 (t80) cc_final: 0.7964 (t80) REVERT: d 337 GLN cc_start: 0.8812 (pt0) cc_final: 0.8356 (pp30) REVERT: d 364 GLU cc_start: 0.9178 (mm-30) cc_final: 0.8748 (tp30) REVERT: d 557 SER cc_start: 0.8733 (t) cc_final: 0.8195 (p) REVERT: d 558 ASN cc_start: 0.9225 (m-40) cc_final: 0.8771 (m110) REVERT: d 565 GLU cc_start: 0.8029 (tp30) cc_final: 0.7770 (tm-30) REVERT: d 587 ASP cc_start: 0.9266 (t0) cc_final: 0.8851 (t0) REVERT: d 624 GLU cc_start: 0.8609 (mp0) cc_final: 0.8402 (mp0) REVERT: d 665 ASP cc_start: 0.9226 (OUTLIER) cc_final: 0.8877 (p0) REVERT: d 886 LEU cc_start: 0.9270 (OUTLIER) cc_final: 0.9065 (tt) REVERT: d 1093 MET cc_start: 0.8816 (mmt) cc_final: 0.7995 (mmm) REVERT: d 1127 ASP cc_start: 0.8668 (p0) cc_final: 0.8181 (p0) REVERT: d 1131 LYS cc_start: 0.9035 (ttmt) cc_final: 0.8674 (ttmt) REVERT: d 1169 GLU cc_start: 0.9219 (mm-30) cc_final: 0.8651 (mt-10) REVERT: d 1181 MET cc_start: 0.8777 (ttp) cc_final: 0.8401 (ttp) REVERT: d 1252 ASP cc_start: 0.8196 (t0) cc_final: 0.7872 (t0) REVERT: d 1255 ASN cc_start: 0.8172 (m110) cc_final: 0.7530 (m110) REVERT: e 267 LYS cc_start: 0.9023 (OUTLIER) cc_final: 0.8744 (ptpt) REVERT: e 329 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8695 (mm-30) REVERT: e 353 MET cc_start: 0.9256 (mmm) cc_final: 0.8975 (mmt) REVERT: e 406 MET cc_start: 0.8991 (mtm) cc_final: 0.8738 (mtm) REVERT: e 438 GLN cc_start: 0.9092 (tp40) cc_final: 0.8775 (tp40) REVERT: e 480 GLU cc_start: 0.8461 (pp20) cc_final: 0.7810 (pp20) REVERT: e 513 GLU cc_start: 0.8481 (mp0) cc_final: 0.7919 (mp0) REVERT: e 615 LYS cc_start: 0.8840 (ptmm) cc_final: 0.8528 (tptt) REVERT: e 628 ASP cc_start: 0.9062 (m-30) cc_final: 0.8428 (m-30) REVERT: e 641 ASP cc_start: 0.8335 (t0) cc_final: 0.7812 (t0) REVERT: e 664 MET cc_start: 0.8284 (mtp) cc_final: 0.8060 (mtp) REVERT: e 758 THR cc_start: 0.9275 (m) cc_final: 0.8846 (p) REVERT: e 839 ASP cc_start: 0.7833 (t0) cc_final: 0.7437 (t70) REVERT: e 908 MET cc_start: 0.8715 (tpp) cc_final: 0.8487 (ttp) REVERT: e 956 ARG cc_start: 0.8721 (mtm-85) cc_final: 0.8476 (mtm-85) REVERT: e 981 ASP cc_start: 0.8869 (t0) cc_final: 0.8447 (t70) REVERT: e 982 MET cc_start: 0.8974 (tmm) cc_final: 0.8130 (tmm) REVERT: e 985 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8173 (mt-10) REVERT: e 994 MET cc_start: 0.9298 (ppp) cc_final: 0.8366 (ppp) REVERT: e 1029 GLU cc_start: 0.8672 (tt0) cc_final: 0.8382 (tm-30) REVERT: e 1087 MET cc_start: 0.9525 (mmm) cc_final: 0.9297 (mmm) REVERT: e 1100 MET cc_start: 0.4861 (ttt) cc_final: 0.4463 (tpt) REVERT: e 1105 GLU cc_start: 0.7807 (pp20) cc_final: 0.7496 (pp20) REVERT: e 1127 ASP cc_start: 0.9045 (m-30) cc_final: 0.8812 (m-30) outliers start: 619 outliers final: 547 residues processed: 3190 average time/residue: 1.2075 time to fit residues: 6925.4379 Evaluate side-chains 3365 residues out of total 16184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 586 poor density : 2779 time to evaluate : 12.396 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 13 SER Chi-restraints excluded: chain 1 residue 49 ASN Chi-restraints excluded: chain 1 residue 113 THR Chi-restraints excluded: chain 1 residue 121 THR Chi-restraints excluded: chain 1 residue 136 SER Chi-restraints excluded: chain 1 residue 145 SER Chi-restraints excluded: chain 2 residue 47 THR Chi-restraints excluded: chain 2 residue 48 SER Chi-restraints excluded: chain 2 residue 51 GLU Chi-restraints excluded: chain 2 residue 87 THR Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 133 LEU Chi-restraints excluded: chain 2 residue 134 SER Chi-restraints excluded: chain 2 residue 136 SER Chi-restraints excluded: chain 2 residue 165 HIS Chi-restraints excluded: chain 3 residue 42 THR Chi-restraints excluded: chain 3 residue 48 SER Chi-restraints excluded: chain 3 residue 76 ASN Chi-restraints excluded: chain 3 residue 121 THR Chi-restraints excluded: chain 4 residue 66 THR Chi-restraints excluded: chain 4 residue 121 THR Chi-restraints excluded: chain 4 residue 133 LEU Chi-restraints excluded: chain 4 residue 159 SER Chi-restraints excluded: chain 4 residue 162 VAL Chi-restraints excluded: chain 5 residue 47 THR Chi-restraints excluded: chain 5 residue 49 ASN Chi-restraints excluded: chain 5 residue 80 THR Chi-restraints excluded: chain 5 residue 113 THR Chi-restraints excluded: chain 5 residue 121 THR Chi-restraints excluded: chain 5 residue 127 ILE Chi-restraints excluded: chain 5 residue 136 SER Chi-restraints excluded: chain 5 residue 148 LYS Chi-restraints excluded: chain 5 residue 156 GLU Chi-restraints excluded: chain 5 residue 161 ILE Chi-restraints excluded: chain 5 residue 163 SER Chi-restraints excluded: chain A residue 152 THR Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 279 ASP Chi-restraints excluded: chain A residue 320 SER Chi-restraints excluded: chain A residue 370 LEU Chi-restraints excluded: chain A residue 413 THR Chi-restraints excluded: chain A residue 485 GLU Chi-restraints excluded: chain A residue 494 THR Chi-restraints excluded: chain A residue 555 ILE Chi-restraints excluded: chain A residue 616 ASP Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 672 SER Chi-restraints excluded: chain A residue 687 CYS Chi-restraints excluded: chain A residue 704 GLN Chi-restraints excluded: chain A residue 709 ILE Chi-restraints excluded: chain A residue 751 THR Chi-restraints excluded: chain A residue 814 LEU Chi-restraints excluded: chain A residue 847 VAL Chi-restraints excluded: chain A residue 849 VAL Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 895 LEU Chi-restraints excluded: chain A residue 911 ASP Chi-restraints excluded: chain A residue 994 MET Chi-restraints excluded: chain A residue 995 THR Chi-restraints excluded: chain A residue 1070 ASP Chi-restraints excluded: chain A residue 1135 LEU Chi-restraints excluded: chain A residue 1139 ILE Chi-restraints excluded: chain A residue 1175 ILE Chi-restraints excluded: chain A residue 1212 THR Chi-restraints excluded: chain A residue 1249 GLU Chi-restraints excluded: chain A residue 1251 VAL Chi-restraints excluded: chain A residue 1255 ASN Chi-restraints excluded: chain A residue 1272 MET Chi-restraints excluded: chain B residue 184 HIS Chi-restraints excluded: chain B residue 256 VAL Chi-restraints excluded: chain B residue 279 ASP Chi-restraints excluded: chain B residue 302 SER Chi-restraints excluded: chain B residue 308 THR Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 362 LEU Chi-restraints excluded: chain B residue 366 VAL Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 479 ILE Chi-restraints excluded: chain B residue 516 ILE Chi-restraints excluded: chain B residue 543 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 657 VAL Chi-restraints excluded: chain B residue 691 ILE Chi-restraints excluded: chain B residue 702 LEU Chi-restraints excluded: chain B residue 727 PHE Chi-restraints excluded: chain B residue 732 LEU Chi-restraints excluded: chain B residue 737 GLU Chi-restraints excluded: chain B residue 751 THR Chi-restraints excluded: chain B residue 758 THR Chi-restraints excluded: chain B residue 772 MET Chi-restraints excluded: chain B residue 822 ILE Chi-restraints excluded: chain B residue 843 VAL Chi-restraints excluded: chain B residue 847 VAL Chi-restraints excluded: chain B residue 886 LEU Chi-restraints excluded: chain B residue 896 VAL Chi-restraints excluded: chain B residue 988 LEU Chi-restraints excluded: chain B residue 1070 ASP Chi-restraints excluded: chain B residue 1093 MET Chi-restraints excluded: chain B residue 1175 ILE Chi-restraints excluded: chain B residue 1181 MET Chi-restraints excluded: chain B residue 1189 ASP Chi-restraints excluded: chain B residue 1192 SER Chi-restraints excluded: chain B residue 1206 ASP Chi-restraints excluded: chain B residue 1208 SER Chi-restraints excluded: chain B residue 1219 THR Chi-restraints excluded: chain B residue 1243 THR Chi-restraints excluded: chain B residue 1247 LEU Chi-restraints excluded: chain B residue 1256 VAL Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 269 VAL Chi-restraints excluded: chain C residue 275 GLN Chi-restraints excluded: chain C residue 304 ILE Chi-restraints excluded: chain C residue 316 PHE Chi-restraints excluded: chain C residue 376 THR Chi-restraints excluded: chain C residue 428 ARG Chi-restraints excluded: chain C residue 460 SER Chi-restraints excluded: chain C residue 469 LEU Chi-restraints excluded: chain C residue 491 VAL Chi-restraints excluded: chain C residue 495 SER Chi-restraints excluded: chain C residue 519 ILE Chi-restraints excluded: chain C residue 540 SER Chi-restraints excluded: chain C residue 590 SER Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 686 ARG Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 819 LEU Chi-restraints excluded: chain C residue 922 VAL Chi-restraints excluded: chain C residue 954 SER Chi-restraints excluded: chain C residue 982 MET Chi-restraints excluded: chain C residue 988 LEU Chi-restraints excluded: chain C residue 1027 THR Chi-restraints excluded: chain C residue 1044 ASP Chi-restraints excluded: chain C residue 1087 MET Chi-restraints excluded: chain C residue 1171 THR Chi-restraints excluded: chain C residue 1212 THR Chi-restraints excluded: chain D residue 249 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 347 ARG Chi-restraints excluded: chain D residue 390 ASN Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 458 THR Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 546 ILE Chi-restraints excluded: chain D residue 582 ARG Chi-restraints excluded: chain D residue 595 LEU Chi-restraints excluded: chain D residue 610 ASP Chi-restraints excluded: chain D residue 616 ASP Chi-restraints excluded: chain D residue 626 LEU Chi-restraints excluded: chain D residue 687 CYS Chi-restraints excluded: chain D residue 729 SER Chi-restraints excluded: chain D residue 745 HIS Chi-restraints excluded: chain D residue 770 GLU Chi-restraints excluded: chain D residue 800 LEU Chi-restraints excluded: chain D residue 807 THR Chi-restraints excluded: chain D residue 821 VAL Chi-restraints excluded: chain D residue 847 VAL Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 890 LYS Chi-restraints excluded: chain D residue 896 VAL Chi-restraints excluded: chain D residue 932 VAL Chi-restraints excluded: chain D residue 1083 ILE Chi-restraints excluded: chain D residue 1135 LEU Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1182 VAL Chi-restraints excluded: chain D residue 1192 SER Chi-restraints excluded: chain D residue 1252 ASP Chi-restraints excluded: chain D residue 1264 THR Chi-restraints excluded: chain D residue 1268 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain E residue 345 SER Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 469 LEU Chi-restraints excluded: chain E residue 501 VAL Chi-restraints excluded: chain E residue 646 VAL Chi-restraints excluded: chain E residue 672 SER Chi-restraints excluded: chain E residue 687 CYS Chi-restraints excluded: chain E residue 697 ILE Chi-restraints excluded: chain E residue 752 THR Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 812 GLN Chi-restraints excluded: chain E residue 814 LEU Chi-restraints excluded: chain E residue 833 VAL Chi-restraints excluded: chain E residue 847 VAL Chi-restraints excluded: chain E residue 887 LEU Chi-restraints excluded: chain E residue 890 LYS Chi-restraints excluded: chain E residue 938 ILE Chi-restraints excluded: chain E residue 949 LEU Chi-restraints excluded: chain E residue 979 LEU Chi-restraints excluded: chain E residue 981 ASP Chi-restraints excluded: chain E residue 1052 SER Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1102 VAL Chi-restraints excluded: chain E residue 1141 MET Chi-restraints excluded: chain E residue 1192 SER Chi-restraints excluded: chain E residue 1199 ILE Chi-restraints excluded: chain E residue 1216 SER Chi-restraints excluded: chain E residue 1247 LEU Chi-restraints excluded: chain E residue 1255 ASN Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 28 HIS Chi-restraints excluded: chain H residue 34 LEU Chi-restraints excluded: chain H residue 59 LEU Chi-restraints excluded: chain H residue 111 VAL Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 184 ASP Chi-restraints excluded: chain H residue 194 ASP Chi-restraints excluded: chain H residue 235 LEU Chi-restraints excluded: chain H residue 242 VAL Chi-restraints excluded: chain H residue 279 LEU Chi-restraints excluded: chain H residue 309 THR Chi-restraints excluded: chain H residue 335 VAL Chi-restraints excluded: chain H residue 372 ARG Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain H residue 422 LEU Chi-restraints excluded: chain H residue 458 ASP Chi-restraints excluded: chain H residue 552 TYR Chi-restraints excluded: chain H residue 581 VAL Chi-restraints excluded: chain H residue 665 THR Chi-restraints excluded: chain H residue 725 VAL Chi-restraints excluded: chain H residue 751 VAL Chi-restraints excluded: chain H residue 752 LEU Chi-restraints excluded: chain H residue 840 ILE Chi-restraints excluded: chain H residue 963 MET Chi-restraints excluded: chain H residue 984 LEU Chi-restraints excluded: chain H residue 987 ASP Chi-restraints excluded: chain H residue 991 THR Chi-restraints excluded: chain H residue 1019 MET Chi-restraints excluded: chain I residue 3 ASN Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 20 THR Chi-restraints excluded: chain I residue 94 LYS Chi-restraints excluded: chain I residue 101 TYR Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 166 VAL Chi-restraints excluded: chain I residue 173 LEU Chi-restraints excluded: chain I residue 235 LEU Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 250 ASN Chi-restraints excluded: chain I residue 259 SER Chi-restraints excluded: chain I residue 301 LEU Chi-restraints excluded: chain I residue 304 LEU Chi-restraints excluded: chain I residue 360 VAL Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 420 LEU Chi-restraints excluded: chain I residue 578 VAL Chi-restraints excluded: chain I residue 582 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain I residue 597 SER Chi-restraints excluded: chain I residue 738 ARG Chi-restraints excluded: chain I residue 755 THR Chi-restraints excluded: chain I residue 788 LEU Chi-restraints excluded: chain I residue 837 LEU Chi-restraints excluded: chain I residue 886 VAL Chi-restraints excluded: chain I residue 904 ASP Chi-restraints excluded: chain I residue 933 ILE Chi-restraints excluded: chain I residue 945 THR Chi-restraints excluded: chain I residue 984 LEU Chi-restraints excluded: chain I residue 986 TYR Chi-restraints excluded: chain I residue 991 THR Chi-restraints excluded: chain I residue 995 LEU Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 20 THR Chi-restraints excluded: chain J residue 27 LEU Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 60 PHE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 143 ILE Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain J residue 187 LEU Chi-restraints excluded: chain J residue 223 HIS Chi-restraints excluded: chain J residue 240 GLN Chi-restraints excluded: chain J residue 250 ASN Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 588 LEU Chi-restraints excluded: chain J residue 684 LEU Chi-restraints excluded: chain J residue 697 VAL Chi-restraints excluded: chain J residue 755 THR Chi-restraints excluded: chain J residue 759 SER Chi-restraints excluded: chain J residue 922 LEU Chi-restraints excluded: chain J residue 933 ILE Chi-restraints excluded: chain J residue 946 ASN Chi-restraints excluded: chain J residue 963 MET Chi-restraints excluded: chain J residue 991 THR Chi-restraints excluded: chain J residue 1006 VAL Chi-restraints excluded: chain J residue 1011 LEU Chi-restraints excluded: chain K residue 22 THR Chi-restraints excluded: chain K residue 26 THR Chi-restraints excluded: chain K residue 34 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 60 PHE Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 138 VAL Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 149 THR Chi-restraints excluded: chain K residue 162 GLU Chi-restraints excluded: chain K residue 213 THR Chi-restraints excluded: chain K residue 279 LEU Chi-restraints excluded: chain K residue 298 THR Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 420 LEU Chi-restraints excluded: chain K residue 539 SER Chi-restraints excluded: chain K residue 562 LEU Chi-restraints excluded: chain K residue 711 ILE Chi-restraints excluded: chain K residue 720 THR Chi-restraints excluded: chain K residue 731 CYS Chi-restraints excluded: chain K residue 755 THR Chi-restraints excluded: chain K residue 759 SER Chi-restraints excluded: chain K residue 821 ASP Chi-restraints excluded: chain K residue 886 VAL Chi-restraints excluded: chain K residue 901 MET Chi-restraints excluded: chain K residue 984 LEU Chi-restraints excluded: chain K residue 986 TYR Chi-restraints excluded: chain K residue 991 THR Chi-restraints excluded: chain L residue 25 TYR Chi-restraints excluded: chain L residue 28 HIS Chi-restraints excluded: chain L residue 67 VAL Chi-restraints excluded: chain L residue 101 TYR Chi-restraints excluded: chain L residue 104 SER Chi-restraints excluded: chain L residue 160 HIS Chi-restraints excluded: chain L residue 166 VAL Chi-restraints excluded: chain L residue 194 ASP Chi-restraints excluded: chain L residue 235 LEU Chi-restraints excluded: chain L residue 250 ASN Chi-restraints excluded: chain L residue 282 CYS Chi-restraints excluded: chain L residue 304 LEU Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 309 THR Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain L residue 433 GLU Chi-restraints excluded: chain L residue 529 VAL Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 574 VAL Chi-restraints excluded: chain L residue 606 THR Chi-restraints excluded: chain L residue 613 VAL Chi-restraints excluded: chain L residue 637 SER Chi-restraints excluded: chain L residue 650 GLU Chi-restraints excluded: chain L residue 738 ARG Chi-restraints excluded: chain L residue 802 SER Chi-restraints excluded: chain L residue 819 VAL Chi-restraints excluded: chain L residue 840 ILE Chi-restraints excluded: chain L residue 878 ILE Chi-restraints excluded: chain L residue 933 ILE Chi-restraints excluded: chain L residue 991 THR Chi-restraints excluded: chain L residue 1006 VAL Chi-restraints excluded: chain R residue 6 LEU Chi-restraints excluded: chain R residue 37 PHE Chi-restraints excluded: chain R residue 46 LEU Chi-restraints excluded: chain R residue 76 ASP Chi-restraints excluded: chain R residue 103 LEU Chi-restraints excluded: chain R residue 135 THR Chi-restraints excluded: chain R residue 139 ILE Chi-restraints excluded: chain R residue 156 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain R residue 166 SER Chi-restraints excluded: chain R residue 178 ILE Chi-restraints excluded: chain R residue 187 LEU Chi-restraints excluded: chain R residue 193 ILE Chi-restraints excluded: chain R residue 214 VAL Chi-restraints excluded: chain R residue 226 ILE Chi-restraints excluded: chain R residue 307 LYS Chi-restraints excluded: chain R residue 326 SER Chi-restraints excluded: chain R residue 343 VAL Chi-restraints excluded: chain R residue 475 VAL Chi-restraints excluded: chain R residue 512 ASP Chi-restraints excluded: chain R residue 553 MET Chi-restraints excluded: chain R residue 567 VAL Chi-restraints excluded: chain R residue 583 ASN Chi-restraints excluded: chain R residue 599 LEU Chi-restraints excluded: chain R residue 608 GLU Chi-restraints excluded: chain R residue 632 VAL Chi-restraints excluded: chain R residue 716 VAL Chi-restraints excluded: chain R residue 738 MET Chi-restraints excluded: chain R residue 741 ASP Chi-restraints excluded: chain R residue 760 ILE Chi-restraints excluded: chain R residue 787 ILE Chi-restraints excluded: chain R residue 820 GLN Chi-restraints excluded: chain R residue 888 PHE Chi-restraints excluded: chain R residue 1031 LEU Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1075 LEU Chi-restraints excluded: chain R residue 1077 LEU Chi-restraints excluded: chain R residue 1129 LEU Chi-restraints excluded: chain R residue 1134 LEU Chi-restraints excluded: chain R residue 1150 LEU Chi-restraints excluded: chain R residue 1194 LYS Chi-restraints excluded: chain R residue 1221 ILE Chi-restraints excluded: chain R residue 1240 ILE Chi-restraints excluded: chain U residue 21 LEU Chi-restraints excluded: chain U residue 27 ASP Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 58 ASP Chi-restraints excluded: chain U residue 92 SER Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 128 SER Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 139 THR Chi-restraints excluded: chain U residue 206 THR Chi-restraints excluded: chain U residue 247 ASN Chi-restraints excluded: chain U residue 250 SER Chi-restraints excluded: chain U residue 292 VAL Chi-restraints excluded: chain U residue 298 VAL Chi-restraints excluded: chain U residue 303 GLU Chi-restraints excluded: chain U residue 304 VAL Chi-restraints excluded: chain U residue 334 GLU Chi-restraints excluded: chain U residue 371 LEU Chi-restraints excluded: chain U residue 386 SER Chi-restraints excluded: chain U residue 417 SER Chi-restraints excluded: chain U residue 452 MET Chi-restraints excluded: chain U residue 556 LEU Chi-restraints excluded: chain U residue 595 LEU Chi-restraints excluded: chain U residue 605 LEU Chi-restraints excluded: chain U residue 622 VAL Chi-restraints excluded: chain U residue 669 VAL Chi-restraints excluded: chain U residue 705 LEU Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain a residue 312 SER Chi-restraints excluded: chain a residue 359 LEU Chi-restraints excluded: chain a residue 364 GLU Chi-restraints excluded: chain a residue 372 LEU Chi-restraints excluded: chain a residue 386 THR Chi-restraints excluded: chain a residue 398 ASP Chi-restraints excluded: chain a residue 411 MET Chi-restraints excluded: chain a residue 448 VAL Chi-restraints excluded: chain a residue 475 ASN Chi-restraints excluded: chain a residue 491 VAL Chi-restraints excluded: chain a residue 509 ILE Chi-restraints excluded: chain a residue 520 ILE Chi-restraints excluded: chain a residue 532 ILE Chi-restraints excluded: chain a residue 590 SER Chi-restraints excluded: chain a residue 616 ASP Chi-restraints excluded: chain a residue 662 ILE Chi-restraints excluded: chain a residue 750 VAL Chi-restraints excluded: chain a residue 779 GLN Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 809 MET Chi-restraints excluded: chain a residue 821 VAL Chi-restraints excluded: chain a residue 826 LEU Chi-restraints excluded: chain a residue 847 VAL Chi-restraints excluded: chain a residue 945 VAL Chi-restraints excluded: chain a residue 982 MET Chi-restraints excluded: chain a residue 1008 THR Chi-restraints excluded: chain a residue 1011 VAL Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain a residue 1070 ASP Chi-restraints excluded: chain a residue 1105 GLU Chi-restraints excluded: chain a residue 1114 LEU Chi-restraints excluded: chain a residue 1147 MET Chi-restraints excluded: chain a residue 1161 ASN Chi-restraints excluded: chain a residue 1168 GLU Chi-restraints excluded: chain a residue 1170 ILE Chi-restraints excluded: chain a residue 1175 ILE Chi-restraints excluded: chain a residue 1182 VAL Chi-restraints excluded: chain a residue 1264 THR Chi-restraints excluded: chain a residue 1271 VAL Chi-restraints excluded: chain a residue 1272 MET Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 226 SER Chi-restraints excluded: chain b residue 236 SER Chi-restraints excluded: chain b residue 248 LEU Chi-restraints excluded: chain b residue 370 LEU Chi-restraints excluded: chain b residue 419 ILE Chi-restraints excluded: chain b residue 448 VAL Chi-restraints excluded: chain b residue 541 VAL Chi-restraints excluded: chain b residue 547 SER Chi-restraints excluded: chain b residue 578 LEU Chi-restraints excluded: chain b residue 636 LEU Chi-restraints excluded: chain b residue 646 VAL Chi-restraints excluded: chain b residue 723 THR Chi-restraints excluded: chain b residue 729 SER Chi-restraints excluded: chain b residue 751 THR Chi-restraints excluded: chain b residue 887 LEU Chi-restraints excluded: chain b residue 948 TYR Chi-restraints excluded: chain b residue 987 LEU Chi-restraints excluded: chain b residue 1000 GLN Chi-restraints excluded: chain b residue 1055 LEU Chi-restraints excluded: chain b residue 1114 LEU Chi-restraints excluded: chain b residue 1178 VAL Chi-restraints excluded: chain b residue 1189 ASP Chi-restraints excluded: chain b residue 1230 GLU Chi-restraints excluded: chain b residue 1236 THR Chi-restraints excluded: chain b residue 1243 THR Chi-restraints excluded: chain b residue 1252 ASP Chi-restraints excluded: chain b residue 1268 THR Chi-restraints excluded: chain b residue 1274 VAL Chi-restraints excluded: chain c residue 219 HIS Chi-restraints excluded: chain c residue 256 VAL Chi-restraints excluded: chain c residue 340 ASN Chi-restraints excluded: chain c residue 532 ILE Chi-restraints excluded: chain c residue 549 LEU Chi-restraints excluded: chain c residue 632 LEU Chi-restraints excluded: chain c residue 687 CYS Chi-restraints excluded: chain c residue 698 ASP Chi-restraints excluded: chain c residue 702 LEU Chi-restraints excluded: chain c residue 779 GLN Chi-restraints excluded: chain c residue 790 VAL Chi-restraints excluded: chain c residue 850 THR Chi-restraints excluded: chain c residue 865 SER Chi-restraints excluded: chain c residue 905 ILE Chi-restraints excluded: chain c residue 1033 HIS Chi-restraints excluded: chain c residue 1037 LEU Chi-restraints excluded: chain c residue 1102 VAL Chi-restraints excluded: chain c residue 1119 THR Chi-restraints excluded: chain c residue 1154 ARG Chi-restraints excluded: chain c residue 1175 ILE Chi-restraints excluded: chain c residue 1182 VAL Chi-restraints excluded: chain c residue 1185 SER Chi-restraints excluded: chain c residue 1212 THR Chi-restraints excluded: chain c residue 1239 ASP Chi-restraints excluded: chain c residue 1272 MET Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 248 LEU Chi-restraints excluded: chain d residue 332 ILE Chi-restraints excluded: chain d residue 570 THR Chi-restraints excluded: chain d residue 578 LEU Chi-restraints excluded: chain d residue 605 THR Chi-restraints excluded: chain d residue 611 SER Chi-restraints excluded: chain d residue 665 ASP Chi-restraints excluded: chain d residue 723 THR Chi-restraints excluded: chain d residue 731 ASN Chi-restraints excluded: chain d residue 738 VAL Chi-restraints excluded: chain d residue 751 THR Chi-restraints excluded: chain d residue 786 THR Chi-restraints excluded: chain d residue 869 THR Chi-restraints excluded: chain d residue 870 THR Chi-restraints excluded: chain d residue 886 LEU Chi-restraints excluded: chain d residue 922 VAL Chi-restraints excluded: chain d residue 945 VAL Chi-restraints excluded: chain d residue 946 ASP Chi-restraints excluded: chain d residue 1119 THR Chi-restraints excluded: chain d residue 1182 VAL Chi-restraints excluded: chain d residue 1192 SER Chi-restraints excluded: chain d residue 1234 ILE Chi-restraints excluded: chain d residue 1257 VAL Chi-restraints excluded: chain d residue 1268 THR Chi-restraints excluded: chain e residue 233 VAL Chi-restraints excluded: chain e residue 256 VAL Chi-restraints excluded: chain e residue 267 LYS Chi-restraints excluded: chain e residue 268 ILE Chi-restraints excluded: chain e residue 305 VAL Chi-restraints excluded: chain e residue 331 ASN Chi-restraints excluded: chain e residue 344 LEU Chi-restraints excluded: chain e residue 347 ARG Chi-restraints excluded: chain e residue 364 GLU Chi-restraints excluded: chain e residue 391 LEU Chi-restraints excluded: chain e residue 393 SER Chi-restraints excluded: chain e residue 527 ASN Chi-restraints excluded: chain e residue 547 SER Chi-restraints excluded: chain e residue 562 THR Chi-restraints excluded: chain e residue 604 VAL Chi-restraints excluded: chain e residue 611 SER Chi-restraints excluded: chain e residue 619 SER Chi-restraints excluded: chain e residue 632 LEU Chi-restraints excluded: chain e residue 702 LEU Chi-restraints excluded: chain e residue 729 SER Chi-restraints excluded: chain e residue 739 LEU Chi-restraints excluded: chain e residue 762 THR Chi-restraints excluded: chain e residue 836 VAL Chi-restraints excluded: chain e residue 843 VAL Chi-restraints excluded: chain e residue 867 THR Chi-restraints excluded: chain e residue 945 VAL Chi-restraints excluded: chain e residue 983 LEU Chi-restraints excluded: chain e residue 1005 ASN Chi-restraints excluded: chain e residue 1008 THR Chi-restraints excluded: chain e residue 1027 THR Chi-restraints excluded: chain e residue 1040 ILE Chi-restraints excluded: chain e residue 1055 LEU Chi-restraints excluded: chain e residue 1064 ASP Chi-restraints excluded: chain e residue 1065 LEU Chi-restraints excluded: chain e residue 1118 ASN Chi-restraints excluded: chain e residue 1178 VAL Chi-restraints excluded: chain e residue 1189 ASP Chi-restraints excluded: chain e residue 1190 ILE Chi-restraints excluded: chain e residue 1234 ILE Chi-restraints excluded: chain e residue 1251 VAL Chi-restraints excluded: chain e residue 1252 ASP Chi-restraints excluded: chain e residue 1264 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1843 random chunks: chunk 1161 optimal weight: 6.9990 chunk 1557 optimal weight: 1.9990 chunk 447 optimal weight: 5.9990 chunk 1348 optimal weight: 0.7980 chunk 215 optimal weight: 3.9990 chunk 406 optimal weight: 4.9990 chunk 1464 optimal weight: 0.9990 chunk 612 optimal weight: 8.9990 chunk 1503 optimal weight: 6.9990 chunk 185 optimal weight: 8.9990 chunk 269 optimal weight: 2.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 550 GLN ** A1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1116 GLN ** C1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 585 ASN ** D 692 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1033 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1116 GLN ** D1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 GLN H 24 HIS ** H 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 617 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 267 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 455 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 747 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1014 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1018 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 527 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1003 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 710 HIS ** c 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 330 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 731 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1036 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 313 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 524 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 710 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 527 ASN ** e 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1213 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3684 r_free = 0.3684 target = 0.120998 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.087723 restraints weight = 322510.141| |-----------------------------------------------------------------------------| r_work (start): 0.3184 rms_B_bonded: 3.20 r_work: 0.3087 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.3087 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8555 moved from start: 0.6258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.285 149806 Z= 0.307 Angle : 0.758 59.199 204646 Z= 0.388 Chirality : 0.046 1.040 23179 Planarity : 0.005 0.170 26460 Dihedral : 5.058 59.980 20438 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 15.46 Ramachandran Plot: Outliers : 0.05 % Allowed : 6.94 % Favored : 93.01 % Rotamer: Outliers : 3.88 % Allowed : 21.73 % Favored : 74.39 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: -0.90 (0.06), residues: 18445 helix: 1.09 (0.07), residues: 6636 sheet: -1.09 (0.11), residues: 2063 loop : -1.75 (0.06), residues: 9746 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.001 TRP L 82 HIS 0.036 0.001 HIS I 747 PHE 0.038 0.001 PHE H 114 TYR 0.158 0.002 TYR L 130 ARG 0.042 0.000 ARG D 686 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 96259.63 seconds wall clock time: 1646 minutes 50.96 seconds (98810.96 seconds total)