Starting phenix.real_space_refine on Fri Mar 15 13:02:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wjz_32553/03_2024/7wjz_32553.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wjz_32553/03_2024/7wjz_32553.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.34 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wjz_32553/03_2024/7wjz_32553.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wjz_32553/03_2024/7wjz_32553.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wjz_32553/03_2024/7wjz_32553.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wjz_32553/03_2024/7wjz_32553.pdb" } resolution = 3.34 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= 0.001 sd= 0.025 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 282 5.16 5 C 44000 2.51 5 N 11527 2.21 5 O 13349 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 237": "NH1" <-> "NH2" Residue "B ARG 346": "NH1" <-> "NH2" Residue "B ARG 408": "NH1" <-> "NH2" Residue "B ARG 454": "NH1" <-> "NH2" Residue "B PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 457": "NH1" <-> "NH2" Residue "B ARG 466": "NH1" <-> "NH2" Residue "A ARG 16": "NH1" <-> "NH2" Residue "A ARG 19": "NH1" <-> "NH2" Residue "A ARG 72": "NH1" <-> "NH2" Residue "A ARG 87": "NH1" <-> "NH2" Residue "A TYR 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 19": "NH1" <-> "NH2" Residue "C ARG 76": "NH1" <-> "NH2" Residue "C ARG 93": "NH1" <-> "NH2" Residue "C ARG 96": "NH1" <-> "NH2" Residue "C ARG 191": "NH1" <-> "NH2" Residue "I ARG 237": "NH1" <-> "NH2" Residue "I ARG 346": "NH1" <-> "NH2" Residue "I ARG 408": "NH1" <-> "NH2" Residue "I ARG 454": "NH1" <-> "NH2" Residue "I ARG 457": "NH1" <-> "NH2" Residue "I ARG 466": "NH1" <-> "NH2" Residue "I PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 16": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 72": "NH1" <-> "NH2" Residue "D ARG 87": "NH1" <-> "NH2" Residue "D TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 19": "NH1" <-> "NH2" Residue "N ARG 76": "NH1" <-> "NH2" Residue "N ARG 93": "NH1" <-> "NH2" Residue "N ARG 96": "NH1" <-> "NH2" Residue "N ARG 191": "NH1" <-> "NH2" Residue "J ARG 237": "NH1" <-> "NH2" Residue "J ARG 346": "NH1" <-> "NH2" Residue "J ARG 408": "NH1" <-> "NH2" Residue "J ARG 454": "NH1" <-> "NH2" Residue "J ARG 457": "NH1" <-> "NH2" Residue "J ARG 466": "NH1" <-> "NH2" Residue "E ARG 16": "NH1" <-> "NH2" Residue "E ARG 19": "NH1" <-> "NH2" Residue "E ARG 72": "NH1" <-> "NH2" Residue "E ARG 87": "NH1" <-> "NH2" Residue "O ARG 19": "NH1" <-> "NH2" Residue "O ARG 76": "NH1" <-> "NH2" Residue "O ARG 93": "NH1" <-> "NH2" Residue "O ARG 96": "NH1" <-> "NH2" Residue "O PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 191": "NH1" <-> "NH2" Residue "K ARG 237": "NH1" <-> "NH2" Residue "K ARG 346": "NH1" <-> "NH2" Residue "K ARG 408": "NH1" <-> "NH2" Residue "K ARG 454": "NH1" <-> "NH2" Residue "K ARG 457": "NH1" <-> "NH2" Residue "K ARG 466": "NH1" <-> "NH2" Residue "K GLU 471": "OE1" <-> "OE2" Residue "K PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 16": "NH1" <-> "NH2" Residue "F ARG 19": "NH1" <-> "NH2" Residue "F ARG 72": "NH1" <-> "NH2" Residue "F ARG 87": "NH1" <-> "NH2" Residue "F TYR 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 19": "NH1" <-> "NH2" Residue "P ARG 76": "NH1" <-> "NH2" Residue "P ARG 93": "NH1" <-> "NH2" Residue "P ARG 96": "NH1" <-> "NH2" Residue "P ARG 191": "NH1" <-> "NH2" Residue "L ARG 237": "NH1" <-> "NH2" Residue "L ARG 346": "NH1" <-> "NH2" Residue "L ARG 408": "NH1" <-> "NH2" Residue "L ARG 454": "NH1" <-> "NH2" Residue "L ARG 457": "NH1" <-> "NH2" Residue "L ARG 466": "NH1" <-> "NH2" Residue "L GLU 471": "OE1" <-> "OE2" Residue "L PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 16": "NH1" <-> "NH2" Residue "G ARG 19": "NH1" <-> "NH2" Residue "G ARG 72": "NH1" <-> "NH2" Residue "G ARG 87": "NH1" <-> "NH2" Residue "G TYR 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 19": "NH1" <-> "NH2" Residue "Q ARG 76": "NH1" <-> "NH2" Residue "Q ARG 93": "NH1" <-> "NH2" Residue "Q ARG 96": "NH1" <-> "NH2" Residue "Q ARG 191": "NH1" <-> "NH2" Residue "M ARG 237": "NH1" <-> "NH2" Residue "M ARG 346": "NH1" <-> "NH2" Residue "M ARG 408": "NH1" <-> "NH2" Residue "M ARG 454": "NH1" <-> "NH2" Residue "M ARG 457": "NH1" <-> "NH2" Residue "M ARG 466": "NH1" <-> "NH2" Residue "M PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 16": "NH1" <-> "NH2" Residue "H ARG 19": "NH1" <-> "NH2" Residue "H ARG 72": "NH1" <-> "NH2" Residue "H ARG 87": "NH1" <-> "NH2" Residue "R ARG 19": "NH1" <-> "NH2" Residue "R ARG 76": "NH1" <-> "NH2" Residue "R ARG 93": "NH1" <-> "NH2" Residue "R ARG 96": "NH1" <-> "NH2" Residue "R ARG 191": "NH1" <-> "NH2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 69158 Number of models: 1 Model: "" Number of chains: 24 Chain: "B" Number of atoms: 8137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1045, 8137 Classifications: {'peptide': 1045} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 986} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "A" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1698 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 11, 'TRANS': 214} Chain: "C" Number of atoms: 1577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1577 Classifications: {'peptide': 210} Link IDs: {'PTRANS': 16, 'TRANS': 193} Chain: "I" Number of atoms: 8137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1045, 8137 Classifications: {'peptide': 1045} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 986} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "D" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1698 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 11, 'TRANS': 214} Chain: "N" Number of atoms: 1577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1577 Classifications: {'peptide': 210} Link IDs: {'PTRANS': 16, 'TRANS': 193} Chain: "J" Number of atoms: 8137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1045, 8137 Classifications: {'peptide': 1045} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 986} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "E" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1698 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 11, 'TRANS': 214} Chain: "O" Number of atoms: 1577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1577 Classifications: {'peptide': 210} Link IDs: {'PTRANS': 16, 'TRANS': 193} Chain: "K" Number of atoms: 8137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1045, 8137 Classifications: {'peptide': 1045} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 986} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "F" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1698 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 11, 'TRANS': 214} Chain: "P" Number of atoms: 1577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1577 Classifications: {'peptide': 210} Link IDs: {'PTRANS': 16, 'TRANS': 193} Chain: "L" Number of atoms: 8137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1045, 8137 Classifications: {'peptide': 1045} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 986} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "G" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1698 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 11, 'TRANS': 214} Chain: "Q" Number of atoms: 1577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1577 Classifications: {'peptide': 210} Link IDs: {'PTRANS': 16, 'TRANS': 193} Chain: "M" Number of atoms: 8137 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1045, 8137 Classifications: {'peptide': 1045} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 58, 'TRANS': 986} Chain breaks: 7 Unresolved non-hydrogen bonds: 67 Unresolved non-hydrogen angles: 80 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "H" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1698 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 11, 'TRANS': 214} Chain: "R" Number of atoms: 1577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1577 Classifications: {'peptide': 210} Link IDs: {'PTRANS': 16, 'TRANS': 193} Chain: "B" Number of atoms: 98 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 98 Unusual residues: {'NAG': 7} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Chain: "I" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "J" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "K" Number of atoms: 98 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 98 Unusual residues: {'NAG': 7} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Chain: "L" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "M" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Time building chain proxies: 27.74, per 1000 atoms: 0.40 Number of scatterers: 69158 At special positions: 0 Unit cell: (192.584, 205.352, 356.44, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 282 16.00 O 13349 8.00 N 11527 7.00 C 44000 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=102, symmetry=0 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS A 22 " - pdb=" SG CYS A 96 " distance=2.03 Simple disulfide: pdb=" SG CYS A 153 " - pdb=" SG CYS A 209 " distance=2.03 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 87 " distance=2.03 Simple disulfide: pdb=" SG CYS C 136 " - pdb=" SG CYS C 195 " distance=2.03 Simple disulfide: pdb=" SG CYS I 131 " - pdb=" SG CYS I 166 " distance=2.03 Simple disulfide: pdb=" SG CYS I 291 " - pdb=" SG CYS I 301 " distance=2.03 Simple disulfide: pdb=" SG CYS I 336 " - pdb=" SG CYS I 361 " distance=2.03 Simple disulfide: pdb=" SG CYS I 379 " - pdb=" SG CYS I 432 " distance=2.03 Simple disulfide: pdb=" SG CYS I 391 " - pdb=" SG CYS I 525 " distance=2.03 Simple disulfide: pdb=" SG CYS I 480 " - pdb=" SG CYS I 488 " distance=2.03 Simple disulfide: pdb=" SG CYS I 538 " - pdb=" SG CYS I 590 " distance=2.03 Simple disulfide: pdb=" SG CYS I 617 " - pdb=" SG CYS I 649 " distance=2.03 Simple disulfide: pdb=" SG CYS I 662 " - pdb=" SG CYS I 671 " distance=2.03 Simple disulfide: pdb=" SG CYS I 738 " - pdb=" SG CYS I 760 " distance=2.03 Simple disulfide: pdb=" SG CYS I 743 " - pdb=" SG CYS I 749 " distance=2.03 Simple disulfide: pdb=" SG CYS I1032 " - pdb=" SG CYS I1043 " distance=2.03 Simple disulfide: pdb=" SG CYS I1082 " - pdb=" SG CYS I1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 96 " distance=2.03 Simple disulfide: pdb=" SG CYS D 153 " - pdb=" SG CYS D 209 " distance=2.03 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 87 " distance=2.03 Simple disulfide: pdb=" SG CYS N 136 " - pdb=" SG CYS N 195 " distance=2.03 Simple disulfide: pdb=" SG CYS J 131 " - pdb=" SG CYS J 166 " distance=2.03 Simple disulfide: pdb=" SG CYS J 291 " - pdb=" SG CYS J 301 " distance=2.03 Simple disulfide: pdb=" SG CYS J 336 " - pdb=" SG CYS J 361 " distance=2.03 Simple disulfide: pdb=" SG CYS J 379 " - pdb=" SG CYS J 432 " distance=2.03 Simple disulfide: pdb=" SG CYS J 391 " - pdb=" SG CYS J 525 " distance=2.03 Simple disulfide: pdb=" SG CYS J 480 " - pdb=" SG CYS J 488 " distance=2.03 Simple disulfide: pdb=" SG CYS J 538 " - pdb=" SG CYS J 590 " distance=2.03 Simple disulfide: pdb=" SG CYS J 617 " - pdb=" SG CYS J 649 " distance=2.03 Simple disulfide: pdb=" SG CYS J 662 " - pdb=" SG CYS J 671 " distance=2.03 Simple disulfide: pdb=" SG CYS J 738 " - pdb=" SG CYS J 760 " distance=2.03 Simple disulfide: pdb=" SG CYS J 743 " - pdb=" SG CYS J 749 " distance=2.03 Simple disulfide: pdb=" SG CYS J1032 " - pdb=" SG CYS J1043 " distance=2.03 Simple disulfide: pdb=" SG CYS J1082 " - pdb=" SG CYS J1126 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 96 " distance=2.03 Simple disulfide: pdb=" SG CYS E 153 " - pdb=" SG CYS E 209 " distance=2.03 Simple disulfide: pdb=" SG CYS O 22 " - pdb=" SG CYS O 87 " distance=2.03 Simple disulfide: pdb=" SG CYS O 136 " - pdb=" SG CYS O 195 " distance=2.03 Simple disulfide: pdb=" SG CYS K 131 " - pdb=" SG CYS K 166 " distance=2.03 Simple disulfide: pdb=" SG CYS K 291 " - pdb=" SG CYS K 301 " distance=2.03 Simple disulfide: pdb=" SG CYS K 336 " - pdb=" SG CYS K 361 " distance=2.03 Simple disulfide: pdb=" SG CYS K 379 " - pdb=" SG CYS K 432 " distance=2.03 Simple disulfide: pdb=" SG CYS K 391 " - pdb=" SG CYS K 525 " distance=2.03 Simple disulfide: pdb=" SG CYS K 480 " - pdb=" SG CYS K 488 " distance=2.03 Simple disulfide: pdb=" SG CYS K 538 " - pdb=" SG CYS K 590 " distance=2.03 Simple disulfide: pdb=" SG CYS K 617 " - pdb=" SG CYS K 649 " distance=2.03 Simple disulfide: pdb=" SG CYS K 662 " - pdb=" SG CYS K 671 " distance=2.03 Simple disulfide: pdb=" SG CYS K 738 " - pdb=" SG CYS K 760 " distance=2.03 Simple disulfide: pdb=" SG CYS K 743 " - pdb=" SG CYS K 749 " distance=2.03 Simple disulfide: pdb=" SG CYS K1032 " - pdb=" SG CYS K1043 " distance=2.03 Simple disulfide: pdb=" SG CYS K1082 " - pdb=" SG CYS K1126 " distance=2.03 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 96 " distance=2.03 Simple disulfide: pdb=" SG CYS F 153 " - pdb=" SG CYS F 209 " distance=2.03 Simple disulfide: pdb=" SG CYS P 22 " - pdb=" SG CYS P 87 " distance=2.03 Simple disulfide: pdb=" SG CYS P 136 " - pdb=" SG CYS P 195 " distance=2.03 Simple disulfide: pdb=" SG CYS L 131 " - pdb=" SG CYS L 166 " distance=2.03 Simple disulfide: pdb=" SG CYS L 291 " - pdb=" SG CYS L 301 " distance=2.03 Simple disulfide: pdb=" SG CYS L 336 " - pdb=" SG CYS L 361 " distance=2.03 Simple disulfide: pdb=" SG CYS L 379 " - pdb=" SG CYS L 432 " distance=2.03 Simple disulfide: pdb=" SG CYS L 391 " - pdb=" SG CYS L 525 " distance=2.03 Simple disulfide: pdb=" SG CYS L 480 " - pdb=" SG CYS L 488 " distance=2.03 Simple disulfide: pdb=" SG CYS L 538 " - pdb=" SG CYS L 590 " distance=2.03 Simple disulfide: pdb=" SG CYS L 617 " - pdb=" SG CYS L 649 " distance=2.03 Simple disulfide: pdb=" SG CYS L 662 " - pdb=" SG CYS L 671 " distance=2.03 Simple disulfide: pdb=" SG CYS L 738 " - pdb=" SG CYS L 760 " distance=2.03 Simple disulfide: pdb=" SG CYS L 743 " - pdb=" SG CYS L 749 " distance=2.03 Simple disulfide: pdb=" SG CYS L1032 " - pdb=" SG CYS L1043 " distance=2.03 Simple disulfide: pdb=" SG CYS L1082 " - pdb=" SG CYS L1126 " distance=2.03 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 96 " distance=2.03 Simple disulfide: pdb=" SG CYS G 153 " - pdb=" SG CYS G 209 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 22 " - pdb=" SG CYS Q 87 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 136 " - pdb=" SG CYS Q 195 " distance=2.03 Simple disulfide: pdb=" SG CYS M 131 " - pdb=" SG CYS M 166 " distance=2.03 Simple disulfide: pdb=" SG CYS M 291 " - pdb=" SG CYS M 301 " distance=2.03 Simple disulfide: pdb=" SG CYS M 336 " - pdb=" SG CYS M 361 " distance=2.03 Simple disulfide: pdb=" SG CYS M 379 " - pdb=" SG CYS M 432 " distance=2.03 Simple disulfide: pdb=" SG CYS M 391 " - pdb=" SG CYS M 525 " distance=2.03 Simple disulfide: pdb=" SG CYS M 480 " - pdb=" SG CYS M 488 " distance=2.03 Simple disulfide: pdb=" SG CYS M 538 " - pdb=" SG CYS M 590 " distance=2.03 Simple disulfide: pdb=" SG CYS M 617 " - pdb=" SG CYS M 649 " distance=2.03 Simple disulfide: pdb=" SG CYS M 662 " - pdb=" SG CYS M 671 " distance=2.03 Simple disulfide: pdb=" SG CYS M 738 " - pdb=" SG CYS M 760 " distance=2.03 Simple disulfide: pdb=" SG CYS M 743 " - pdb=" SG CYS M 749 " distance=2.03 Simple disulfide: pdb=" SG CYS M1032 " - pdb=" SG CYS M1043 " distance=2.03 Simple disulfide: pdb=" SG CYS M1082 " - pdb=" SG CYS M1126 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 153 " - pdb=" SG CYS H 209 " distance=2.03 Simple disulfide: pdb=" SG CYS R 22 " - pdb=" SG CYS R 87 " distance=2.03 Simple disulfide: pdb=" SG CYS R 136 " - pdb=" SG CYS R 195 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG B1301 " - " ASN B 122 " " NAG B1302 " - " ASN B 282 " " NAG B1303 " - " ASN B 331 " " NAG B1304 " - " ASN B 343 " " NAG B1305 " - " ASN B 709 " " NAG B1306 " - " ASN B 717 " " NAG B1307 " - " ASN B 801 " " NAG I1301 " - " ASN I 122 " " NAG I1302 " - " ASN I 282 " " NAG I1303 " - " ASN I 331 " " NAG I1304 " - " ASN I 343 " " NAG I1305 " - " ASN I 709 " " NAG I1306 " - " ASN I 717 " " NAG I1307 " - " ASN I 801 " " NAG I1308 " - " ASN I1134 " " NAG J1301 " - " ASN J 282 " " NAG J1302 " - " ASN J 331 " " NAG J1303 " - " ASN J 343 " " NAG J1304 " - " ASN J 709 " " NAG J1305 " - " ASN J 717 " " NAG J1306 " - " ASN J 801 " " NAG J1307 " - " ASN J1074 " " NAG J1308 " - " ASN J1134 " " NAG K1301 " - " ASN K 61 " " NAG K1302 " - " ASN K 282 " " NAG K1303 " - " ASN K 331 " " NAG K1304 " - " ASN K 343 " " NAG K1305 " - " ASN K 717 " " NAG K1306 " - " ASN K 801 " " NAG K1307 " - " ASN K1134 " " NAG L1301 " - " ASN L 61 " " NAG L1302 " - " ASN L 122 " " NAG L1303 " - " ASN L 282 " " NAG L1304 " - " ASN L 331 " " NAG L1305 " - " ASN L 343 " " NAG L1306 " - " ASN L 709 " " NAG L1307 " - " ASN L 717 " " NAG L1308 " - " ASN L 801 " " NAG L1309 " - " ASN L1134 " " NAG M1301 " - " ASN M 61 " " NAG M1302 " - " ASN M 122 " " NAG M1303 " - " ASN M 282 " " NAG M1304 " - " ASN M 331 " " NAG M1305 " - " ASN M 343 " " NAG M1306 " - " ASN M 616 " " NAG M1307 " - " ASN M 709 " " NAG M1308 " - " ASN M 717 " " NAG M1309 " - " ASN M 801 " " NAG M1310 " - " ASN M1134 " Time building additional restraints: 19.22 Conformation dependent library (CDL) restraints added in 9.7 seconds 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16572 Finding SS restraints... Secondary structure from input PDB file: 126 helices and 151 sheets defined 15.6% alpha, 21.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.24 Creating SS restraints... Processing helix chain 'B' and resid 294 through 303 removed outlier: 4.009A pdb=" N GLU B 298 " --> pdb=" O ASP B 294 " (cutoff:3.500A) Processing helix chain 'B' and resid 366 through 370 removed outlier: 3.848A pdb=" N TYR B 369 " --> pdb=" O SER B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 386 through 390 removed outlier: 3.595A pdb=" N ASP B 389 " --> pdb=" O LYS B 386 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N LEU B 390 " --> pdb=" O LEU B 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 386 through 390' Processing helix chain 'B' and resid 502 through 506 removed outlier: 3.721A pdb=" N GLN B 506 " --> pdb=" O VAL B 503 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 742 removed outlier: 3.529A pdb=" N ILE B 742 " --> pdb=" O CYS B 738 " (cutoff:3.500A) Processing helix chain 'B' and resid 746 through 755 removed outlier: 3.564A pdb=" N ASN B 751 " --> pdb=" O THR B 747 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU B 752 " --> pdb=" O GLU B 748 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 780 removed outlier: 3.658A pdb=" N LEU B 763 " --> pdb=" O PHE B 759 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.545A pdb=" N LEU B 821 " --> pdb=" O PRO B 817 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASN B 824 " --> pdb=" O ASP B 820 " (cutoff:3.500A) Processing helix chain 'B' and resid 848 through 855 removed outlier: 3.641A pdb=" N LYS B 854 " --> pdb=" O ILE B 850 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N PHE B 855 " --> pdb=" O CYS B 851 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 884 removed outlier: 4.069A pdb=" N THR B 881 " --> pdb=" O LEU B 877 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N ILE B 882 " --> pdb=" O LEU B 878 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 907 removed outlier: 4.129A pdb=" N ALA B 903 " --> pdb=" O PRO B 899 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N TYR B 904 " --> pdb=" O MET B 900 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ARG B 905 " --> pdb=" O GLN B 901 " (cutoff:3.500A) Processing helix chain 'B' and resid 908 through 910 No H-bonds generated for 'chain 'B' and resid 908 through 910' Processing helix chain 'B' and resid 913 through 919 removed outlier: 4.003A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 removed outlier: 3.894A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N SER B 939 " --> pdb=" O GLN B 935 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 964 removed outlier: 3.598A pdb=" N GLN B 949 " --> pdb=" O LEU B 945 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASN B 955 " --> pdb=" O VAL B 951 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 980 Processing helix chain 'B' and resid 985 through 990 Processing helix chain 'B' and resid 993 through 1032 removed outlier: 3.522A pdb=" N ARG B1000 " --> pdb=" O LEU B 996 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER B1003 " --> pdb=" O GLY B 999 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU B1017 " --> pdb=" O ILE B1013 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER B1030 " --> pdb=" O ALA B1026 " (cutoff:3.500A) Processing helix chain 'B' and resid 1142 through 1146 removed outlier: 4.114A pdb=" N ASP B1146 " --> pdb=" O PRO B1143 " (cutoff:3.500A) Processing helix chain 'A' and resid 87 through 91 removed outlier: 4.175A pdb=" N THR A 91 " --> pdb=" O ALA A 88 " (cutoff:3.500A) Processing helix chain 'C' and resid 78 through 82 Processing helix chain 'I' and resid 294 through 303 removed outlier: 4.004A pdb=" N GLU I 298 " --> pdb=" O ASP I 294 " (cutoff:3.500A) Processing helix chain 'I' and resid 366 through 370 removed outlier: 3.902A pdb=" N TYR I 369 " --> pdb=" O SER I 366 " (cutoff:3.500A) Processing helix chain 'I' and resid 386 through 390 removed outlier: 3.613A pdb=" N ASP I 389 " --> pdb=" O LYS I 386 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU I 390 " --> pdb=" O LEU I 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 386 through 390' Processing helix chain 'I' and resid 502 through 506 removed outlier: 3.729A pdb=" N GLN I 506 " --> pdb=" O VAL I 503 " (cutoff:3.500A) Processing helix chain 'I' and resid 737 through 742 removed outlier: 3.555A pdb=" N ILE I 742 " --> pdb=" O CYS I 738 " (cutoff:3.500A) Processing helix chain 'I' and resid 746 through 755 removed outlier: 3.560A pdb=" N ASN I 751 " --> pdb=" O THR I 747 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LEU I 752 " --> pdb=" O GLU I 748 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLN I 755 " --> pdb=" O ASN I 751 " (cutoff:3.500A) Processing helix chain 'I' and resid 759 through 779 removed outlier: 3.628A pdb=" N LEU I 763 " --> pdb=" O PHE I 759 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU I 767 " --> pdb=" O LEU I 763 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR I 778 " --> pdb=" O GLN I 774 " (cutoff:3.500A) Processing helix chain 'I' and resid 816 through 826 removed outlier: 3.582A pdb=" N LEU I 821 " --> pdb=" O PRO I 817 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN I 824 " --> pdb=" O ASP I 820 " (cutoff:3.500A) Processing helix chain 'I' and resid 848 through 855 removed outlier: 3.655A pdb=" N LYS I 854 " --> pdb=" O ILE I 850 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE I 855 " --> pdb=" O CYS I 851 " (cutoff:3.500A) Processing helix chain 'I' and resid 866 through 884 removed outlier: 4.070A pdb=" N THR I 881 " --> pdb=" O LEU I 877 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ILE I 882 " --> pdb=" O LEU I 878 " (cutoff:3.500A) Processing helix chain 'I' and resid 897 through 907 removed outlier: 4.142A pdb=" N ALA I 903 " --> pdb=" O PRO I 899 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N TYR I 904 " --> pdb=" O MET I 900 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ARG I 905 " --> pdb=" O GLN I 901 " (cutoff:3.500A) Processing helix chain 'I' and resid 908 through 910 No H-bonds generated for 'chain 'I' and resid 908 through 910' Processing helix chain 'I' and resid 913 through 919 removed outlier: 3.986A pdb=" N TYR I 917 " --> pdb=" O GLN I 913 " (cutoff:3.500A) Processing helix chain 'I' and resid 919 through 941 removed outlier: 3.932A pdb=" N GLN I 935 " --> pdb=" O ILE I 931 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP I 936 " --> pdb=" O GLY I 932 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N SER I 939 " --> pdb=" O GLN I 935 " (cutoff:3.500A) Processing helix chain 'I' and resid 945 through 964 removed outlier: 3.837A pdb=" N VAL I 951 " --> pdb=" O LYS I 947 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N VAL I 952 " --> pdb=" O LEU I 948 " (cutoff:3.500A) Processing helix chain 'I' and resid 976 through 980 Processing helix chain 'I' and resid 985 through 990 Processing helix chain 'I' and resid 993 through 1032 removed outlier: 3.522A pdb=" N ARG I1000 " --> pdb=" O LEU I 996 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER I1003 " --> pdb=" O GLY I 999 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N SER I1030 " --> pdb=" O ALA I1026 " (cutoff:3.500A) Processing helix chain 'I' and resid 1142 through 1146 removed outlier: 4.120A pdb=" N ASP I1146 " --> pdb=" O PRO I1143 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 91 removed outlier: 4.198A pdb=" N THR D 91 " --> pdb=" O ALA D 88 " (cutoff:3.500A) Processing helix chain 'N' and resid 78 through 82 removed outlier: 3.524A pdb=" N GLU N 82 " --> pdb=" O ALA N 79 " (cutoff:3.500A) Processing helix chain 'J' and resid 294 through 303 removed outlier: 3.999A pdb=" N GLU J 298 " --> pdb=" O ASP J 294 " (cutoff:3.500A) Processing helix chain 'J' and resid 366 through 370 removed outlier: 3.852A pdb=" N TYR J 369 " --> pdb=" O SER J 366 " (cutoff:3.500A) Processing helix chain 'J' and resid 386 through 390 removed outlier: 3.626A pdb=" N ASP J 389 " --> pdb=" O LYS J 386 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU J 390 " --> pdb=" O LEU J 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 386 through 390' Processing helix chain 'J' and resid 502 through 506 removed outlier: 3.728A pdb=" N GLN J 506 " --> pdb=" O VAL J 503 " (cutoff:3.500A) Processing helix chain 'J' and resid 737 through 742 removed outlier: 3.532A pdb=" N ILE J 742 " --> pdb=" O CYS J 738 " (cutoff:3.500A) Processing helix chain 'J' and resid 746 through 755 removed outlier: 3.598A pdb=" N ASN J 751 " --> pdb=" O THR J 747 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LEU J 752 " --> pdb=" O GLU J 748 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLN J 755 " --> pdb=" O ASN J 751 " (cutoff:3.500A) Processing helix chain 'J' and resid 759 through 779 removed outlier: 3.613A pdb=" N LEU J 763 " --> pdb=" O PHE J 759 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N LEU J 767 " --> pdb=" O LEU J 763 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N THR J 778 " --> pdb=" O GLN J 774 " (cutoff:3.500A) Processing helix chain 'J' and resid 816 through 826 removed outlier: 3.588A pdb=" N LEU J 821 " --> pdb=" O PRO J 817 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU J 822 " --> pdb=" O ILE J 818 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASN J 824 " --> pdb=" O ASP J 820 " (cutoff:3.500A) Processing helix chain 'J' and resid 848 through 855 removed outlier: 3.661A pdb=" N LYS J 854 " --> pdb=" O ILE J 850 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE J 855 " --> pdb=" O CYS J 851 " (cutoff:3.500A) Processing helix chain 'J' and resid 866 through 884 removed outlier: 3.536A pdb=" N LEU J 877 " --> pdb=" O TYR J 873 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N THR J 881 " --> pdb=" O LEU J 877 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N ILE J 882 " --> pdb=" O LEU J 878 " (cutoff:3.500A) Processing helix chain 'J' and resid 897 through 907 removed outlier: 4.090A pdb=" N ALA J 903 " --> pdb=" O PRO J 899 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N TYR J 904 " --> pdb=" O MET J 900 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG J 905 " --> pdb=" O GLN J 901 " (cutoff:3.500A) Processing helix chain 'J' and resid 908 through 910 No H-bonds generated for 'chain 'J' and resid 908 through 910' Processing helix chain 'J' and resid 913 through 919 removed outlier: 4.018A pdb=" N TYR J 917 " --> pdb=" O GLN J 913 " (cutoff:3.500A) Processing helix chain 'J' and resid 919 through 941 removed outlier: 3.896A pdb=" N GLN J 935 " --> pdb=" O ILE J 931 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ASP J 936 " --> pdb=" O GLY J 932 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N SER J 939 " --> pdb=" O GLN J 935 " (cutoff:3.500A) Processing helix chain 'J' and resid 945 through 964 removed outlier: 3.873A pdb=" N VAL J 951 " --> pdb=" O LYS J 947 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL J 952 " --> pdb=" O LEU J 948 " (cutoff:3.500A) Processing helix chain 'J' and resid 976 through 980 Processing helix chain 'J' and resid 985 through 990 Processing helix chain 'J' and resid 993 through 1032 removed outlier: 3.535A pdb=" N SER J1003 " --> pdb=" O GLY J 999 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU J1017 " --> pdb=" O ILE J1013 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER J1030 " --> pdb=" O ALA J1026 " (cutoff:3.500A) Processing helix chain 'J' and resid 1142 through 1146 removed outlier: 4.117A pdb=" N ASP J1146 " --> pdb=" O PRO J1143 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 91 removed outlier: 4.190A pdb=" N THR E 91 " --> pdb=" O ALA E 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 78 through 82 Processing helix chain 'K' and resid 294 through 303 removed outlier: 4.011A pdb=" N GLU K 298 " --> pdb=" O ASP K 294 " (cutoff:3.500A) Processing helix chain 'K' and resid 366 through 370 removed outlier: 3.901A pdb=" N TYR K 369 " --> pdb=" O SER K 366 " (cutoff:3.500A) Processing helix chain 'K' and resid 386 through 390 removed outlier: 3.600A pdb=" N ASP K 389 " --> pdb=" O LYS K 386 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU K 390 " --> pdb=" O LEU K 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 386 through 390' Processing helix chain 'K' and resid 502 through 506 removed outlier: 3.717A pdb=" N GLN K 506 " --> pdb=" O VAL K 503 " (cutoff:3.500A) Processing helix chain 'K' and resid 737 through 742 removed outlier: 3.503A pdb=" N ILE K 742 " --> pdb=" O CYS K 738 " (cutoff:3.500A) Processing helix chain 'K' and resid 746 through 755 removed outlier: 3.570A pdb=" N ASN K 751 " --> pdb=" O THR K 747 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU K 752 " --> pdb=" O GLU K 748 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLN K 755 " --> pdb=" O ASN K 751 " (cutoff:3.500A) Processing helix chain 'K' and resid 759 through 780 removed outlier: 3.633A pdb=" N LEU K 763 " --> pdb=" O PHE K 759 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU K 767 " --> pdb=" O LEU K 763 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR K 778 " --> pdb=" O GLN K 774 " (cutoff:3.500A) Processing helix chain 'K' and resid 816 through 826 removed outlier: 3.553A pdb=" N LEU K 821 " --> pdb=" O PRO K 817 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN K 824 " --> pdb=" O ASP K 820 " (cutoff:3.500A) Processing helix chain 'K' and resid 848 through 855 removed outlier: 3.667A pdb=" N LYS K 854 " --> pdb=" O ILE K 850 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N PHE K 855 " --> pdb=" O CYS K 851 " (cutoff:3.500A) Processing helix chain 'K' and resid 866 through 884 removed outlier: 4.082A pdb=" N THR K 881 " --> pdb=" O LEU K 877 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N ILE K 882 " --> pdb=" O LEU K 878 " (cutoff:3.500A) Processing helix chain 'K' and resid 897 through 907 removed outlier: 4.132A pdb=" N ALA K 903 " --> pdb=" O PRO K 899 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TYR K 904 " --> pdb=" O MET K 900 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG K 905 " --> pdb=" O GLN K 901 " (cutoff:3.500A) Processing helix chain 'K' and resid 908 through 910 No H-bonds generated for 'chain 'K' and resid 908 through 910' Processing helix chain 'K' and resid 913 through 919 removed outlier: 4.035A pdb=" N TYR K 917 " --> pdb=" O GLN K 913 " (cutoff:3.500A) Processing helix chain 'K' and resid 919 through 941 removed outlier: 3.520A pdb=" N GLY K 932 " --> pdb=" O ASN K 928 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLN K 935 " --> pdb=" O ILE K 931 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASP K 936 " --> pdb=" O GLY K 932 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER K 939 " --> pdb=" O GLN K 935 " (cutoff:3.500A) Processing helix chain 'K' and resid 945 through 964 removed outlier: 3.535A pdb=" N GLN K 949 " --> pdb=" O LEU K 945 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N VAL K 951 " --> pdb=" O LYS K 947 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N VAL K 952 " --> pdb=" O LEU K 948 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN K 955 " --> pdb=" O VAL K 951 " (cutoff:3.500A) Processing helix chain 'K' and resid 976 through 980 Processing helix chain 'K' and resid 985 through 990 Processing helix chain 'K' and resid 993 through 1032 removed outlier: 3.545A pdb=" N ARG K1000 " --> pdb=" O LEU K 996 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER K1003 " --> pdb=" O GLY K 999 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU K1017 " --> pdb=" O ILE K1013 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER K1030 " --> pdb=" O ALA K1026 " (cutoff:3.500A) Processing helix chain 'K' and resid 1142 through 1146 removed outlier: 4.115A pdb=" N ASP K1146 " --> pdb=" O PRO K1143 " (cutoff:3.500A) Processing helix chain 'F' and resid 87 through 91 removed outlier: 4.173A pdb=" N THR F 91 " --> pdb=" O ALA F 88 " (cutoff:3.500A) Processing helix chain 'P' and resid 78 through 82 Processing helix chain 'L' and resid 294 through 303 removed outlier: 4.030A pdb=" N GLU L 298 " --> pdb=" O ASP L 294 " (cutoff:3.500A) Processing helix chain 'L' and resid 366 through 370 removed outlier: 3.903A pdb=" N TYR L 369 " --> pdb=" O SER L 366 " (cutoff:3.500A) Processing helix chain 'L' and resid 386 through 390 removed outlier: 3.619A pdb=" N ASP L 389 " --> pdb=" O LYS L 386 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU L 390 " --> pdb=" O LEU L 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 386 through 390' Processing helix chain 'L' and resid 502 through 506 removed outlier: 3.722A pdb=" N GLN L 506 " --> pdb=" O VAL L 503 " (cutoff:3.500A) Processing helix chain 'L' and resid 737 through 742 removed outlier: 3.557A pdb=" N ILE L 742 " --> pdb=" O CYS L 738 " (cutoff:3.500A) Processing helix chain 'L' and resid 746 through 755 removed outlier: 3.572A pdb=" N ASN L 751 " --> pdb=" O THR L 747 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N LEU L 752 " --> pdb=" O GLU L 748 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLN L 755 " --> pdb=" O ASN L 751 " (cutoff:3.500A) Processing helix chain 'L' and resid 759 through 779 removed outlier: 3.630A pdb=" N LEU L 763 " --> pdb=" O PHE L 759 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LEU L 767 " --> pdb=" O LEU L 763 " (cutoff:3.500A) Processing helix chain 'L' and resid 816 through 826 removed outlier: 3.605A pdb=" N LEU L 821 " --> pdb=" O PRO L 817 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN L 824 " --> pdb=" O ASP L 820 " (cutoff:3.500A) Processing helix chain 'L' and resid 848 through 855 removed outlier: 3.666A pdb=" N LYS L 854 " --> pdb=" O ILE L 850 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE L 855 " --> pdb=" O CYS L 851 " (cutoff:3.500A) Processing helix chain 'L' and resid 866 through 884 removed outlier: 4.050A pdb=" N THR L 881 " --> pdb=" O LEU L 877 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N ILE L 882 " --> pdb=" O LEU L 878 " (cutoff:3.500A) Processing helix chain 'L' and resid 897 through 907 removed outlier: 4.131A pdb=" N ALA L 903 " --> pdb=" O PRO L 899 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N TYR L 904 " --> pdb=" O MET L 900 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG L 905 " --> pdb=" O GLN L 901 " (cutoff:3.500A) Processing helix chain 'L' and resid 908 through 910 No H-bonds generated for 'chain 'L' and resid 908 through 910' Processing helix chain 'L' and resid 913 through 919 removed outlier: 4.000A pdb=" N TYR L 917 " --> pdb=" O GLN L 913 " (cutoff:3.500A) Processing helix chain 'L' and resid 919 through 941 removed outlier: 3.912A pdb=" N GLN L 935 " --> pdb=" O ILE L 931 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ASP L 936 " --> pdb=" O GLY L 932 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N SER L 939 " --> pdb=" O GLN L 935 " (cutoff:3.500A) Processing helix chain 'L' and resid 945 through 964 removed outlier: 3.820A pdb=" N VAL L 951 " --> pdb=" O LYS L 947 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL L 952 " --> pdb=" O LEU L 948 " (cutoff:3.500A) Processing helix chain 'L' and resid 976 through 980 Processing helix chain 'L' and resid 985 through 990 Processing helix chain 'L' and resid 993 through 1032 removed outlier: 3.565A pdb=" N ARG L1000 " --> pdb=" O LEU L 996 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER L1003 " --> pdb=" O GLY L 999 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU L1017 " --> pdb=" O ILE L1013 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER L1030 " --> pdb=" O ALA L1026 " (cutoff:3.500A) Processing helix chain 'L' and resid 1142 through 1146 removed outlier: 4.121A pdb=" N ASP L1146 " --> pdb=" O PRO L1143 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 91 removed outlier: 4.190A pdb=" N THR G 91 " --> pdb=" O ALA G 88 " (cutoff:3.500A) Processing helix chain 'Q' and resid 78 through 82 removed outlier: 3.546A pdb=" N GLU Q 82 " --> pdb=" O ALA Q 79 " (cutoff:3.500A) Processing helix chain 'M' and resid 294 through 303 removed outlier: 4.009A pdb=" N GLU M 298 " --> pdb=" O ASP M 294 " (cutoff:3.500A) Processing helix chain 'M' and resid 366 through 370 removed outlier: 3.837A pdb=" N TYR M 369 " --> pdb=" O SER M 366 " (cutoff:3.500A) Processing helix chain 'M' and resid 386 through 390 removed outlier: 3.607A pdb=" N ASP M 389 " --> pdb=" O LYS M 386 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU M 390 " --> pdb=" O LEU M 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 386 through 390' Processing helix chain 'M' and resid 502 through 506 removed outlier: 3.721A pdb=" N GLN M 506 " --> pdb=" O VAL M 503 " (cutoff:3.500A) Processing helix chain 'M' and resid 737 through 742 removed outlier: 3.542A pdb=" N ILE M 742 " --> pdb=" O CYS M 738 " (cutoff:3.500A) Processing helix chain 'M' and resid 746 through 755 removed outlier: 3.600A pdb=" N ASN M 751 " --> pdb=" O THR M 747 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LEU M 752 " --> pdb=" O GLU M 748 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLN M 755 " --> pdb=" O ASN M 751 " (cutoff:3.500A) Processing helix chain 'M' and resid 759 through 780 removed outlier: 3.599A pdb=" N LEU M 763 " --> pdb=" O PHE M 759 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU M 767 " --> pdb=" O LEU M 763 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THR M 778 " --> pdb=" O GLN M 774 " (cutoff:3.500A) Processing helix chain 'M' and resid 816 through 826 removed outlier: 3.620A pdb=" N LEU M 821 " --> pdb=" O PRO M 817 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU M 822 " --> pdb=" O ILE M 818 " (cutoff:3.500A) Processing helix chain 'M' and resid 848 through 855 removed outlier: 3.658A pdb=" N LYS M 854 " --> pdb=" O ILE M 850 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N PHE M 855 " --> pdb=" O CYS M 851 " (cutoff:3.500A) Processing helix chain 'M' and resid 866 through 884 removed outlier: 3.515A pdb=" N LEU M 877 " --> pdb=" O TYR M 873 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR M 881 " --> pdb=" O LEU M 877 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N ILE M 882 " --> pdb=" O LEU M 878 " (cutoff:3.500A) Processing helix chain 'M' and resid 897 through 907 removed outlier: 4.152A pdb=" N ALA M 903 " --> pdb=" O PRO M 899 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N TYR M 904 " --> pdb=" O MET M 900 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ARG M 905 " --> pdb=" O GLN M 901 " (cutoff:3.500A) Processing helix chain 'M' and resid 908 through 910 No H-bonds generated for 'chain 'M' and resid 908 through 910' Processing helix chain 'M' and resid 913 through 919 removed outlier: 4.024A pdb=" N TYR M 917 " --> pdb=" O GLN M 913 " (cutoff:3.500A) Processing helix chain 'M' and resid 919 through 941 removed outlier: 3.894A pdb=" N GLN M 935 " --> pdb=" O ILE M 931 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ASP M 936 " --> pdb=" O GLY M 932 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER M 939 " --> pdb=" O GLN M 935 " (cutoff:3.500A) Processing helix chain 'M' and resid 945 through 964 removed outlier: 3.858A pdb=" N VAL M 951 " --> pdb=" O LYS M 947 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N VAL M 952 " --> pdb=" O LEU M 948 " (cutoff:3.500A) Processing helix chain 'M' and resid 976 through 980 Processing helix chain 'M' and resid 985 through 990 Processing helix chain 'M' and resid 993 through 1032 removed outlier: 3.559A pdb=" N GLU M1017 " --> pdb=" O ILE M1013 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER M1030 " --> pdb=" O ALA M1026 " (cutoff:3.500A) Processing helix chain 'M' and resid 1142 through 1146 removed outlier: 4.108A pdb=" N ASP M1146 " --> pdb=" O PRO M1143 " (cutoff:3.500A) Processing helix chain 'H' and resid 87 through 91 removed outlier: 4.176A pdb=" N THR H 91 " --> pdb=" O ALA H 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 78 through 82 Processing sheet with id=AA1, first strand: chain 'B' and resid 28 through 30 Processing sheet with id=AA2, first strand: chain 'B' and resid 36 through 37 removed outlier: 7.360A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 9.115A pdb=" N ALA B 222 " --> pdb=" O HIS B 205 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N HIS B 205 " --> pdb=" O ALA B 222 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N ILE B 201 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU B 189 " --> pdb=" O LYS B 204 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE B 95 " --> pdb=" O ALA B 264 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA B 264 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N PHE B 65 " --> pdb=" O TYR B 265 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 42 through 43 removed outlier: 5.525A pdb=" N PHE B 43 " --> pdb=" O ARG I 567 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.511A pdb=" N TYR B 279 " --> pdb=" O VAL B 47 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N HIS B 49 " --> pdb=" O LEU B 277 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASP B 53 " --> pdb=" O ARG B 273 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.876A pdb=" N GLY B 107 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 5.578A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU B 118 " --> pdb=" O LYS B 129 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS B 129 " --> pdb=" O LEU B 118 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE B 128 " --> pdb=" O TYR B 170 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N TYR B 170 " --> pdb=" O ILE B 128 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 311 through 316 removed outlier: 6.904A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 354 through 357 removed outlier: 3.801A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N SER B 399 " --> pdb=" O ASN B 354 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 379 through 380 removed outlier: 3.553A pdb=" N GLY B 431 " --> pdb=" O TYR B 380 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 538 through 540 removed outlier: 3.860A pdb=" N GLY B 550 " --> pdb=" O VAL B 539 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 573 through 576 Processing sheet with id=AB2, first strand: chain 'B' and resid 664 through 667 removed outlier: 6.545A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN B 675 " --> pdb=" O SER B 691 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N SER B 691 " --> pdb=" O GLN B 675 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 702 through 703 Processing sheet with id=AB4, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.640A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N MET B1050 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.640A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 734 through 735 Processing sheet with id=AB7, first strand: chain 'B' and resid 788 through 789 removed outlier: 5.712A pdb=" N ILE B 788 " --> pdb=" O ASN I 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AB9, first strand: chain 'B' and resid 1094 through 1097 removed outlier: 4.903A pdb=" N GLN B1106 " --> pdb=" O GLU B1111 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N GLU B1111 " --> pdb=" O GLN B1106 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 5 through 7 removed outlier: 3.558A pdb=" N LEU A 18 " --> pdb=" O MET A 83 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N MET A 83 " --> pdb=" O LEU A 18 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 11 through 12 removed outlier: 3.559A pdb=" N THR A 120 " --> pdb=" O TYR A 94 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N TYR A 94 " --> pdb=" O THR A 120 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL A 122 " --> pdb=" O ALA A 92 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA A 92 " --> pdb=" O VAL A 122 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N ARG A 38 " --> pdb=" O TRP A 47 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N TRP A 47 " --> pdb=" O ARG A 38 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N VAL A 48 " --> pdb=" O TYR A 60 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N TYR A 60 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N GLY A 50 " --> pdb=" O ILE A 58 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 164 through 166 removed outlier: 3.606A pdb=" N THR A 164 " --> pdb=" O ASN A 212 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 177 through 179 removed outlier: 4.414A pdb=" N SER A 192 " --> pdb=" O PHE A 179 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 11 through 12 removed outlier: 3.501A pdb=" N VAL C 12 " --> pdb=" O THR C 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'C' and resid 20 through 22 removed outlier: 4.090A pdb=" N ILE C 20 " --> pdb=" O LEU C 72 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 43 through 48 removed outlier: 4.046A pdb=" N VAL C 46 " --> pdb=" O TRP C 34 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N TRP C 34 " --> pdb=" O VAL C 46 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 117 through 120 removed outlier: 3.615A pdb=" N PHE C 120 " --> pdb=" O VAL C 135 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL C 135 " --> pdb=" O PHE C 120 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 155 through 156 removed outlier: 3.778A pdb=" N LYS C 151 " --> pdb=" O SER C 194 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N CYS C 195 " --> pdb=" O LYS C 206 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LYS C 206 " --> pdb=" O CYS C 195 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 168 through 170 removed outlier: 3.599A pdb=" N ALA C 175 " --> pdb=" O LYS C 168 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'I' and resid 28 through 30 Processing sheet with id=AD3, first strand: chain 'I' and resid 36 through 37 removed outlier: 7.352A pdb=" N VAL I 36 " --> pdb=" O LEU I 223 " (cutoff:3.500A) removed outlier: 9.143A pdb=" N ALA I 222 " --> pdb=" O HIS I 205 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N HIS I 205 " --> pdb=" O ALA I 222 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N ILE I 201 " --> pdb=" O LEU I 226 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ILE I 95 " --> pdb=" O ALA I 264 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ALA I 264 " --> pdb=" O ILE I 95 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE I 65 " --> pdb=" O TYR I 265 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'I' and resid 42 through 43 removed outlier: 5.513A pdb=" N PHE I 43 " --> pdb=" O ARG J 567 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'I' and resid 47 through 55 removed outlier: 3.533A pdb=" N TYR I 279 " --> pdb=" O VAL I 47 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N HIS I 49 " --> pdb=" O LEU I 277 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP I 53 " --> pdb=" O ARG I 273 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'I' and resid 84 through 85 removed outlier: 3.909A pdb=" N GLY I 107 " --> pdb=" O ARG I 237 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY I 103 " --> pdb=" O LEU I 241 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ARG I 102 " --> pdb=" O ASN I 121 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU I 118 " --> pdb=" O LYS I 129 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS I 129 " --> pdb=" O LEU I 118 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ILE I 128 " --> pdb=" O TYR I 170 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N TYR I 170 " --> pdb=" O ILE I 128 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 311 through 316 removed outlier: 6.884A pdb=" N VAL I 595 " --> pdb=" O THR I 315 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLY I 594 " --> pdb=" O GLN I 613 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'I' and resid 354 through 357 removed outlier: 3.815A pdb=" N ASN I 354 " --> pdb=" O SER I 399 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER I 399 " --> pdb=" O ASN I 354 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'I' and resid 379 through 380 removed outlier: 3.549A pdb=" N GLY I 431 " --> pdb=" O TYR I 380 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'I' and resid 538 through 540 removed outlier: 3.852A pdb=" N GLY I 550 " --> pdb=" O VAL I 539 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'I' and resid 664 through 667 removed outlier: 6.553A pdb=" N ILE I 670 " --> pdb=" O ILE I 666 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLN I 675 " --> pdb=" O SER I 691 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER I 691 " --> pdb=" O GLN I 675 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'I' and resid 711 through 728 removed outlier: 6.615A pdb=" N SER I 711 " --> pdb=" O THR I1076 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N THR I1076 " --> pdb=" O SER I 711 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA I 713 " --> pdb=" O ASN I1074 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N ASN I1074 " --> pdb=" O ALA I 713 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLU I1072 " --> pdb=" O PRO I 715 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET I1050 " --> pdb=" O VAL I1065 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N TYR I1067 " --> pdb=" O HIS I1048 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N HIS I1048 " --> pdb=" O TYR I1067 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'I' and resid 711 through 728 removed outlier: 6.615A pdb=" N SER I 711 " --> pdb=" O THR I1076 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N THR I1076 " --> pdb=" O SER I 711 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ALA I 713 " --> pdb=" O ASN I1074 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N ASN I1074 " --> pdb=" O ALA I 713 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLU I1072 " --> pdb=" O PRO I 715 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'I' and resid 734 through 735 Processing sheet with id=AE6, first strand: chain 'I' and resid 788 through 789 removed outlier: 5.743A pdb=" N ILE I 788 " --> pdb=" O ASN J 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'I' and resid 1120 through 1122 Processing sheet with id=AE8, first strand: chain 'I' and resid 1094 through 1097 removed outlier: 4.912A pdb=" N GLN I1106 " --> pdb=" O GLU I1111 " (cutoff:3.500A) removed outlier: 5.906A pdb=" N GLU I1111 " --> pdb=" O GLN I1106 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 5 through 7 removed outlier: 3.540A pdb=" N LEU D 18 " --> pdb=" O MET D 83 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N MET D 83 " --> pdb=" O LEU D 18 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 11 through 12 removed outlier: 3.647A pdb=" N THR D 120 " --> pdb=" O TYR D 94 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR D 94 " --> pdb=" O THR D 120 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL D 122 " --> pdb=" O ALA D 92 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ALA D 92 " --> pdb=" O VAL D 122 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N ILE D 34 " --> pdb=" O GLY D 50 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N GLY D 50 " --> pdb=" O ILE D 34 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N TRP D 36 " --> pdb=" O VAL D 48 " (cutoff:3.500A) removed outlier: 7.036A pdb=" N VAL D 48 " --> pdb=" O TYR D 60 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N TYR D 60 " --> pdb=" O VAL D 48 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N GLY D 50 " --> pdb=" O ILE D 58 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 164 through 166 removed outlier: 3.604A pdb=" N THR D 164 " --> pdb=" O ASN D 212 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'N' and resid 11 through 12 removed outlier: 3.527A pdb=" N VAL N 12 " --> pdb=" O THR N 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'N' and resid 20 through 22 removed outlier: 4.086A pdb=" N ILE N 20 " --> pdb=" O LEU N 72 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'N' and resid 43 through 48 removed outlier: 4.040A pdb=" N VAL N 46 " --> pdb=" O TRP N 34 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N TRP N 34 " --> pdb=" O VAL N 46 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'N' and resid 117 through 120 removed outlier: 3.627A pdb=" N PHE N 120 " --> pdb=" O VAL N 135 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N VAL N 135 " --> pdb=" O PHE N 120 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'N' and resid 155 through 156 removed outlier: 3.798A pdb=" N LYS N 151 " --> pdb=" O SER N 194 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N CYS N 195 " --> pdb=" O LYS N 206 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LYS N 206 " --> pdb=" O CYS N 195 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'N' and resid 168 through 170 removed outlier: 3.602A pdb=" N ALA N 175 " --> pdb=" O LYS N 168 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'J' and resid 28 through 30 Processing sheet with id=AG1, first strand: chain 'J' and resid 36 through 37 removed outlier: 7.332A pdb=" N VAL J 36 " --> pdb=" O LEU J 223 " (cutoff:3.500A) removed outlier: 9.111A pdb=" N ALA J 222 " --> pdb=" O HIS J 205 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N HIS J 205 " --> pdb=" O ALA J 222 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N ILE J 201 " --> pdb=" O LEU J 226 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE J 95 " --> pdb=" O ALA J 264 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ALA J 264 " --> pdb=" O ILE J 95 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N PHE J 65 " --> pdb=" O TYR J 265 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'J' and resid 47 through 55 removed outlier: 3.541A pdb=" N TYR J 279 " --> pdb=" O VAL J 47 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N HIS J 49 " --> pdb=" O LEU J 277 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASP J 53 " --> pdb=" O ARG J 273 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'J' and resid 84 through 85 removed outlier: 3.848A pdb=" N GLY J 107 " --> pdb=" O ARG J 237 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLY J 103 " --> pdb=" O LEU J 241 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N ARG J 102 " --> pdb=" O ASN J 121 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU J 118 " --> pdb=" O LYS J 129 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS J 129 " --> pdb=" O LEU J 118 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ILE J 128 " --> pdb=" O TYR J 170 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N TYR J 170 " --> pdb=" O ILE J 128 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'J' and resid 311 through 316 removed outlier: 6.874A pdb=" N VAL J 595 " --> pdb=" O THR J 315 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLY J 594 " --> pdb=" O GLN J 613 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'J' and resid 354 through 357 removed outlier: 3.780A pdb=" N ASN J 354 " --> pdb=" O SER J 399 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'J' and resid 379 through 380 removed outlier: 3.559A pdb=" N GLY J 431 " --> pdb=" O TYR J 380 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'J' and resid 538 through 540 removed outlier: 3.845A pdb=" N GLY J 550 " --> pdb=" O VAL J 539 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'J' and resid 664 through 667 removed outlier: 6.535A pdb=" N ILE J 670 " --> pdb=" O ILE J 666 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLN J 675 " --> pdb=" O SER J 691 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER J 691 " --> pdb=" O GLN J 675 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'J' and resid 711 through 728 removed outlier: 6.676A pdb=" N SER J 711 " --> pdb=" O THR J1076 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N THR J1076 " --> pdb=" O SER J 711 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ALA J 713 " --> pdb=" O ASN J1074 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N ASN J1074 " --> pdb=" O ALA J 713 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N GLU J1072 " --> pdb=" O PRO J 715 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N MET J1050 " --> pdb=" O VAL J1065 " (cutoff:3.500A) removed outlier: 5.934A pdb=" N TYR J1067 " --> pdb=" O HIS J1048 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N HIS J1048 " --> pdb=" O TYR J1067 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'J' and resid 711 through 728 removed outlier: 6.676A pdb=" N SER J 711 " --> pdb=" O THR J1076 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N THR J1076 " --> pdb=" O SER J 711 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ALA J 713 " --> pdb=" O ASN J1074 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N ASN J1074 " --> pdb=" O ALA J 713 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N GLU J1072 " --> pdb=" O PRO J 715 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'J' and resid 1120 through 1125 removed outlier: 4.764A pdb=" N ALA J1087 " --> pdb=" O SER J1123 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'J' and resid 1094 through 1097 removed outlier: 4.912A pdb=" N GLN J1106 " --> pdb=" O GLU J1111 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N GLU J1111 " --> pdb=" O GLN J1106 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'E' and resid 5 through 7 removed outlier: 3.536A pdb=" N LEU E 18 " --> pdb=" O MET E 83 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N MET E 83 " --> pdb=" O LEU E 18 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'E' and resid 11 through 12 removed outlier: 3.643A pdb=" N THR E 120 " --> pdb=" O TYR E 94 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TYR E 94 " --> pdb=" O THR E 120 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL E 122 " --> pdb=" O ALA E 92 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA E 92 " --> pdb=" O VAL E 122 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ILE E 34 " --> pdb=" O GLY E 50 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N GLY E 50 " --> pdb=" O ILE E 34 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N VAL E 48 " --> pdb=" O TYR E 60 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N TYR E 60 " --> pdb=" O VAL E 48 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N GLY E 50 " --> pdb=" O ILE E 58 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'E' and resid 164 through 166 removed outlier: 3.621A pdb=" N THR E 164 " --> pdb=" O ASN E 212 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'E' and resid 177 through 179 removed outlier: 4.440A pdb=" N SER E 192 " --> pdb=" O PHE E 179 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'O' and resid 11 through 12 removed outlier: 3.521A pdb=" N VAL O 12 " --> pdb=" O THR O 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH8 Processing sheet with id=AH9, first strand: chain 'O' and resid 20 through 22 removed outlier: 4.098A pdb=" N ILE O 20 " --> pdb=" O LEU O 72 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'O' and resid 43 through 48 removed outlier: 4.036A pdb=" N VAL O 46 " --> pdb=" O TRP O 34 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N TRP O 34 " --> pdb=" O VAL O 46 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'O' and resid 117 through 120 removed outlier: 3.621A pdb=" N PHE O 120 " --> pdb=" O VAL O 135 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N VAL O 135 " --> pdb=" O PHE O 120 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'O' and resid 155 through 156 removed outlier: 3.789A pdb=" N LYS O 151 " --> pdb=" O SER O 194 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N CYS O 195 " --> pdb=" O LYS O 206 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LYS O 206 " --> pdb=" O CYS O 195 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'O' and resid 168 through 170 removed outlier: 3.596A pdb=" N ALA O 175 " --> pdb=" O LYS O 168 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'K' and resid 28 through 30 Processing sheet with id=AI6, first strand: chain 'K' and resid 36 through 37 removed outlier: 7.337A pdb=" N VAL K 36 " --> pdb=" O LEU K 223 " (cutoff:3.500A) removed outlier: 9.097A pdb=" N ALA K 222 " --> pdb=" O HIS K 205 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N HIS K 205 " --> pdb=" O ALA K 222 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N ILE K 201 " --> pdb=" O LEU K 226 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU K 189 " --> pdb=" O LYS K 204 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILE K 95 " --> pdb=" O ALA K 264 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ALA K 264 " --> pdb=" O ILE K 95 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N PHE K 65 " --> pdb=" O TYR K 265 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'K' and resid 42 through 43 removed outlier: 5.511A pdb=" N PHE K 43 " --> pdb=" O ARG L 567 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'K' and resid 47 through 55 removed outlier: 3.512A pdb=" N TYR K 279 " --> pdb=" O VAL K 47 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N HIS K 49 " --> pdb=" O LEU K 277 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP K 53 " --> pdb=" O ARG K 273 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'K' and resid 84 through 85 removed outlier: 3.926A pdb=" N GLY K 107 " --> pdb=" O ARG K 237 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLY K 103 " --> pdb=" O LEU K 241 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N ARG K 102 " --> pdb=" O ASN K 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU K 118 " --> pdb=" O LYS K 129 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS K 129 " --> pdb=" O LEU K 118 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ILE K 128 " --> pdb=" O TYR K 170 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR K 170 " --> pdb=" O ILE K 128 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'K' and resid 311 through 316 removed outlier: 6.912A pdb=" N VAL K 595 " --> pdb=" O THR K 315 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY K 594 " --> pdb=" O GLN K 613 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'K' and resid 354 through 357 removed outlier: 3.775A pdb=" N ASN K 354 " --> pdb=" O SER K 399 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'K' and resid 379 through 380 removed outlier: 3.550A pdb=" N GLY K 431 " --> pdb=" O TYR K 380 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'K' and resid 538 through 540 removed outlier: 3.859A pdb=" N GLY K 550 " --> pdb=" O VAL K 539 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'K' and resid 573 through 576 Processing sheet with id=AJ6, first strand: chain 'K' and resid 664 through 667 removed outlier: 6.566A pdb=" N ILE K 670 " --> pdb=" O ILE K 666 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLN K 675 " --> pdb=" O SER K 691 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER K 691 " --> pdb=" O GLN K 675 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'K' and resid 702 through 703 Processing sheet with id=AJ8, first strand: chain 'K' and resid 711 through 728 removed outlier: 6.624A pdb=" N SER K 711 " --> pdb=" O THR K1076 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N THR K1076 " --> pdb=" O SER K 711 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ALA K 713 " --> pdb=" O ASN K1074 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N ASN K1074 " --> pdb=" O ALA K 713 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N GLU K1072 " --> pdb=" O PRO K 715 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU K 725 " --> pdb=" O PHE K1062 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N MET K1050 " --> pdb=" O VAL K1065 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N TYR K1067 " --> pdb=" O HIS K1048 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N HIS K1048 " --> pdb=" O TYR K1067 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'K' and resid 711 through 728 removed outlier: 6.624A pdb=" N SER K 711 " --> pdb=" O THR K1076 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N THR K1076 " --> pdb=" O SER K 711 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ALA K 713 " --> pdb=" O ASN K1074 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N ASN K1074 " --> pdb=" O ALA K 713 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N GLU K1072 " --> pdb=" O PRO K 715 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU K 725 " --> pdb=" O PHE K1062 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'K' and resid 734 through 735 Processing sheet with id=AK2, first strand: chain 'K' and resid 788 through 789 removed outlier: 5.711A pdb=" N ILE K 788 " --> pdb=" O ASN L 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK2 Processing sheet with id=AK3, first strand: chain 'K' and resid 1120 through 1122 Processing sheet with id=AK4, first strand: chain 'K' and resid 1094 through 1097 removed outlier: 4.875A pdb=" N GLN K1106 " --> pdb=" O GLU K1111 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N GLU K1111 " --> pdb=" O GLN K1106 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'F' and resid 5 through 7 removed outlier: 3.537A pdb=" N LEU F 18 " --> pdb=" O MET F 83 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N MET F 83 " --> pdb=" O LEU F 18 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'F' and resid 11 through 12 removed outlier: 3.633A pdb=" N THR F 120 " --> pdb=" O TYR F 94 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR F 94 " --> pdb=" O THR F 120 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VAL F 122 " --> pdb=" O ALA F 92 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA F 92 " --> pdb=" O VAL F 122 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N ARG F 38 " --> pdb=" O TRP F 47 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N TRP F 47 " --> pdb=" O ARG F 38 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N VAL F 48 " --> pdb=" O TYR F 60 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N TYR F 60 " --> pdb=" O VAL F 48 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N GLY F 50 " --> pdb=" O ILE F 58 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'F' and resid 164 through 166 removed outlier: 3.633A pdb=" N THR F 164 " --> pdb=" O ASN F 212 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'F' and resid 177 through 179 removed outlier: 4.419A pdb=" N SER F 192 " --> pdb=" O PHE F 179 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'P' and resid 11 through 12 removed outlier: 3.510A pdb=" N VAL P 12 " --> pdb=" O THR P 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK9 Processing sheet with id=AL1, first strand: chain 'P' and resid 20 through 22 removed outlier: 4.121A pdb=" N ILE P 20 " --> pdb=" O LEU P 72 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'P' and resid 43 through 48 removed outlier: 4.028A pdb=" N VAL P 46 " --> pdb=" O TRP P 34 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N TRP P 34 " --> pdb=" O VAL P 46 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'P' and resid 117 through 120 removed outlier: 3.612A pdb=" N PHE P 120 " --> pdb=" O VAL P 135 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL P 135 " --> pdb=" O PHE P 120 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'P' and resid 155 through 156 removed outlier: 3.824A pdb=" N LYS P 151 " --> pdb=" O SER P 194 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N CYS P 195 " --> pdb=" O LYS P 206 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LYS P 206 " --> pdb=" O CYS P 195 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'P' and resid 168 through 170 removed outlier: 3.595A pdb=" N ALA P 175 " --> pdb=" O LYS P 168 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'L' and resid 28 through 30 Processing sheet with id=AL7, first strand: chain 'L' and resid 36 through 37 removed outlier: 7.326A pdb=" N VAL L 36 " --> pdb=" O LEU L 223 " (cutoff:3.500A) removed outlier: 9.152A pdb=" N ALA L 222 " --> pdb=" O HIS L 205 " (cutoff:3.500A) removed outlier: 6.583A pdb=" N HIS L 205 " --> pdb=" O ALA L 222 " (cutoff:3.500A) removed outlier: 7.356A pdb=" N ILE L 201 " --> pdb=" O LEU L 226 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE L 95 " --> pdb=" O ALA L 264 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ALA L 264 " --> pdb=" O ILE L 95 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N PHE L 65 " --> pdb=" O TYR L 265 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'L' and resid 42 through 43 removed outlier: 5.523A pdb=" N PHE L 43 " --> pdb=" O ARG M 567 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'L' and resid 47 through 55 removed outlier: 3.651A pdb=" N HIS L 49 " --> pdb=" O LEU L 277 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASP L 53 " --> pdb=" O ARG L 273 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'L' and resid 84 through 85 removed outlier: 3.969A pdb=" N GLY L 107 " --> pdb=" O ARG L 237 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY L 103 " --> pdb=" O LEU L 241 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N ARG L 102 " --> pdb=" O ASN L 121 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU L 118 " --> pdb=" O LYS L 129 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS L 129 " --> pdb=" O LEU L 118 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ILE L 128 " --> pdb=" O TYR L 170 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N TYR L 170 " --> pdb=" O ILE L 128 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'L' and resid 311 through 316 removed outlier: 6.911A pdb=" N VAL L 595 " --> pdb=" O THR L 315 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY L 594 " --> pdb=" O GLN L 613 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'L' and resid 354 through 357 removed outlier: 3.781A pdb=" N ASN L 354 " --> pdb=" O SER L 399 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER L 399 " --> pdb=" O ASN L 354 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'L' and resid 379 through 380 removed outlier: 3.551A pdb=" N GLY L 431 " --> pdb=" O TYR L 380 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'L' and resid 538 through 540 removed outlier: 3.832A pdb=" N GLY L 550 " --> pdb=" O VAL L 539 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'L' and resid 664 through 667 removed outlier: 6.595A pdb=" N ILE L 670 " --> pdb=" O ILE L 666 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLN L 675 " --> pdb=" O SER L 691 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER L 691 " --> pdb=" O GLN L 675 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'L' and resid 711 through 728 removed outlier: 6.600A pdb=" N SER L 711 " --> pdb=" O THR L1076 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N THR L1076 " --> pdb=" O SER L 711 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ALA L 713 " --> pdb=" O ASN L1074 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ASN L1074 " --> pdb=" O ALA L 713 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLU L1072 " --> pdb=" O PRO L 715 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET L1050 " --> pdb=" O VAL L1065 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N TYR L1067 " --> pdb=" O HIS L1048 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N HIS L1048 " --> pdb=" O TYR L1067 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'L' and resid 711 through 728 removed outlier: 6.600A pdb=" N SER L 711 " --> pdb=" O THR L1076 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N THR L1076 " --> pdb=" O SER L 711 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ALA L 713 " --> pdb=" O ASN L1074 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ASN L1074 " --> pdb=" O ALA L 713 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N GLU L1072 " --> pdb=" O PRO L 715 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'L' and resid 734 through 735 Processing sheet with id=AN1, first strand: chain 'L' and resid 788 through 789 removed outlier: 5.759A pdb=" N ILE L 788 " --> pdb=" O ASN M 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN1 Processing sheet with id=AN2, first strand: chain 'L' and resid 1120 through 1122 Processing sheet with id=AN3, first strand: chain 'L' and resid 1094 through 1097 removed outlier: 4.924A pdb=" N GLN L1106 " --> pdb=" O GLU L1111 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N GLU L1111 " --> pdb=" O GLN L1106 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'G' and resid 5 through 7 removed outlier: 3.513A pdb=" N LEU G 18 " --> pdb=" O MET G 83 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'G' and resid 11 through 12 removed outlier: 3.653A pdb=" N THR G 120 " --> pdb=" O TYR G 94 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N TYR G 94 " --> pdb=" O THR G 120 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL G 122 " --> pdb=" O ALA G 92 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA G 92 " --> pdb=" O VAL G 122 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N ARG G 38 " --> pdb=" O TRP G 47 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N TRP G 47 " --> pdb=" O ARG G 38 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N VAL G 48 " --> pdb=" O TYR G 60 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N TYR G 60 " --> pdb=" O VAL G 48 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N GLY G 50 " --> pdb=" O ILE G 58 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'G' and resid 164 through 166 removed outlier: 3.603A pdb=" N THR G 164 " --> pdb=" O ASN G 212 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'Q' and resid 11 through 12 removed outlier: 3.531A pdb=" N VAL Q 12 " --> pdb=" O THR Q 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN7 Processing sheet with id=AN8, first strand: chain 'Q' and resid 20 through 22 removed outlier: 4.104A pdb=" N ILE Q 20 " --> pdb=" O LEU Q 72 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'Q' and resid 43 through 48 removed outlier: 4.035A pdb=" N VAL Q 46 " --> pdb=" O TRP Q 34 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N TRP Q 34 " --> pdb=" O VAL Q 46 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'Q' and resid 117 through 120 removed outlier: 3.645A pdb=" N PHE Q 120 " --> pdb=" O VAL Q 135 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N VAL Q 135 " --> pdb=" O PHE Q 120 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'Q' and resid 155 through 156 removed outlier: 3.785A pdb=" N LYS Q 151 " --> pdb=" O SER Q 194 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N CYS Q 195 " --> pdb=" O LYS Q 206 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LYS Q 206 " --> pdb=" O CYS Q 195 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'Q' and resid 168 through 170 removed outlier: 3.600A pdb=" N ALA Q 175 " --> pdb=" O LYS Q 168 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'M' and resid 28 through 30 Processing sheet with id=AO5, first strand: chain 'M' and resid 36 through 37 removed outlier: 7.351A pdb=" N VAL M 36 " --> pdb=" O LEU M 223 " (cutoff:3.500A) removed outlier: 9.093A pdb=" N ALA M 222 " --> pdb=" O HIS M 205 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N HIS M 205 " --> pdb=" O ALA M 222 " (cutoff:3.500A) removed outlier: 7.322A pdb=" N ILE M 201 " --> pdb=" O LEU M 226 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE M 95 " --> pdb=" O ALA M 264 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ALA M 264 " --> pdb=" O ILE M 95 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N PHE M 65 " --> pdb=" O TYR M 265 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'M' and resid 47 through 55 removed outlier: 3.534A pdb=" N TYR M 279 " --> pdb=" O VAL M 47 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N HIS M 49 " --> pdb=" O LEU M 277 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP M 53 " --> pdb=" O ARG M 273 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'M' and resid 84 through 85 removed outlier: 3.947A pdb=" N GLY M 107 " --> pdb=" O ARG M 237 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLY M 103 " --> pdb=" O LEU M 241 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N ARG M 102 " --> pdb=" O ASN M 121 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU M 118 " --> pdb=" O LYS M 129 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS M 129 " --> pdb=" O LEU M 118 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ILE M 128 " --> pdb=" O TYR M 170 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR M 170 " --> pdb=" O ILE M 128 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'M' and resid 311 through 316 removed outlier: 6.876A pdb=" N VAL M 595 " --> pdb=" O THR M 315 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY M 594 " --> pdb=" O GLN M 613 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'M' and resid 354 through 357 removed outlier: 3.845A pdb=" N ASN M 354 " --> pdb=" O SER M 399 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER M 399 " --> pdb=" O ASN M 354 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'M' and resid 379 through 380 removed outlier: 3.540A pdb=" N GLY M 431 " --> pdb=" O TYR M 380 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'M' and resid 538 through 540 removed outlier: 3.824A pdb=" N GLY M 550 " --> pdb=" O VAL M 539 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'M' and resid 664 through 667 removed outlier: 6.517A pdb=" N ILE M 670 " --> pdb=" O ILE M 666 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN M 675 " --> pdb=" O SER M 691 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER M 691 " --> pdb=" O GLN M 675 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'M' and resid 711 through 728 removed outlier: 6.649A pdb=" N SER M 711 " --> pdb=" O THR M1076 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N THR M1076 " --> pdb=" O SER M 711 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ALA M 713 " --> pdb=" O ASN M1074 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ASN M1074 " --> pdb=" O ALA M 713 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N GLU M1072 " --> pdb=" O PRO M 715 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N MET M1050 " --> pdb=" O VAL M1065 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N TYR M1067 " --> pdb=" O HIS M1048 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N HIS M1048 " --> pdb=" O TYR M1067 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'M' and resid 711 through 728 removed outlier: 6.649A pdb=" N SER M 711 " --> pdb=" O THR M1076 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N THR M1076 " --> pdb=" O SER M 711 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ALA M 713 " --> pdb=" O ASN M1074 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ASN M1074 " --> pdb=" O ALA M 713 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N GLU M1072 " --> pdb=" O PRO M 715 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'M' and resid 1120 through 1122 Processing sheet with id=AP7, first strand: chain 'M' and resid 1094 through 1097 removed outlier: 4.921A pdb=" N GLN M1106 " --> pdb=" O GLU M1111 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N GLU M1111 " --> pdb=" O GLN M1106 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'H' and resid 5 through 7 removed outlier: 3.527A pdb=" N LEU H 18 " --> pdb=" O MET H 83 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET H 83 " --> pdb=" O LEU H 18 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'H' and resid 11 through 12 removed outlier: 3.642A pdb=" N THR H 120 " --> pdb=" O TYR H 94 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR H 94 " --> pdb=" O THR H 120 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL H 122 " --> pdb=" O ALA H 92 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ALA H 92 " --> pdb=" O VAL H 122 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N VAL H 48 " --> pdb=" O TYR H 60 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N TYR H 60 " --> pdb=" O VAL H 48 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N GLY H 50 " --> pdb=" O ILE H 58 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'H' and resid 164 through 166 removed outlier: 3.644A pdb=" N THR H 164 " --> pdb=" O ASN H 212 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'R' and resid 11 through 12 removed outlier: 3.542A pdb=" N VAL R 12 " --> pdb=" O THR R 106 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ2 Processing sheet with id=AQ3, first strand: chain 'R' and resid 20 through 22 removed outlier: 4.130A pdb=" N ILE R 20 " --> pdb=" O LEU R 72 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'R' and resid 43 through 48 removed outlier: 4.034A pdb=" N VAL R 46 " --> pdb=" O TRP R 34 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N TRP R 34 " --> pdb=" O VAL R 46 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'R' and resid 117 through 120 removed outlier: 3.634A pdb=" N PHE R 120 " --> pdb=" O VAL R 135 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N VAL R 135 " --> pdb=" O PHE R 120 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'R' and resid 155 through 156 removed outlier: 3.828A pdb=" N LYS R 151 " --> pdb=" O SER R 194 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N CYS R 195 " --> pdb=" O LYS R 206 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N LYS R 206 " --> pdb=" O CYS R 195 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'R' and resid 168 through 170 removed outlier: 3.615A pdb=" N ALA R 175 " --> pdb=" O LYS R 168 " (cutoff:3.500A) 1810 hydrogen bonds defined for protein. 4800 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: 31.42 Time building geometry restraints manager: 21.34 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 11703 1.32 - 1.45: 19483 1.45 - 1.57: 39279 1.57 - 1.69: 1 1.69 - 1.82: 342 Bond restraints: 70808 Sorted by residual: bond pdb=" CA ASN K1134 " pdb=" C ASN K1134 " ideal model delta sigma weight residual 1.523 1.460 0.063 1.21e-02 6.83e+03 2.73e+01 bond pdb=" CA VAL J 320 " pdb=" C VAL J 320 " ideal model delta sigma weight residual 1.522 1.463 0.060 1.16e-02 7.43e+03 2.64e+01 bond pdb=" CA VAL B 320 " pdb=" C VAL B 320 " ideal model delta sigma weight residual 1.522 1.464 0.058 1.16e-02 7.43e+03 2.54e+01 bond pdb=" CA ASN K 801 " pdb=" C ASN K 801 " ideal model delta sigma weight residual 1.526 1.466 0.060 1.20e-02 6.94e+03 2.52e+01 bond pdb=" CA VAL K 320 " pdb=" C VAL K 320 " ideal model delta sigma weight residual 1.523 1.469 0.054 1.14e-02 7.69e+03 2.23e+01 ... (remaining 70803 not shown) Histogram of bond angle deviations from ideal: 100.43 - 107.14: 2520 107.14 - 113.85: 39384 113.85 - 120.57: 25587 120.57 - 127.28: 28293 127.28 - 134.00: 721 Bond angle restraints: 96505 Sorted by residual: angle pdb=" N PRO K 322 " pdb=" CA PRO K 322 " pdb=" C PRO K 322 " ideal model delta sigma weight residual 111.22 120.72 -9.50 1.40e+00 5.10e-01 4.61e+01 angle pdb=" N THR L 470 " pdb=" CA THR L 470 " pdb=" C THR L 470 " ideal model delta sigma weight residual 114.04 106.67 7.37 1.24e+00 6.50e-01 3.54e+01 angle pdb=" C ASN B 343 " pdb=" CA ASN B 343 " pdb=" CB ASN B 343 " ideal model delta sigma weight residual 111.45 101.25 10.20 1.72e+00 3.38e-01 3.52e+01 angle pdb=" N THR M 470 " pdb=" CA THR M 470 " pdb=" C THR M 470 " ideal model delta sigma weight residual 113.88 107.36 6.52 1.23e+00 6.61e-01 2.81e+01 angle pdb=" C ASN L 343 " pdb=" CA ASN L 343 " pdb=" CB ASN L 343 " ideal model delta sigma weight residual 111.97 101.46 10.51 1.99e+00 2.53e-01 2.79e+01 ... (remaining 96500 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 40806 17.99 - 35.97: 1677 35.97 - 53.96: 276 53.96 - 71.94: 46 71.94 - 89.93: 14 Dihedral angle restraints: 42819 sinusoidal: 17025 harmonic: 25794 Sorted by residual: dihedral pdb=" CB CYS L 291 " pdb=" SG CYS L 291 " pdb=" SG CYS L 301 " pdb=" CB CYS L 301 " ideal model delta sinusoidal sigma weight residual 93.00 138.89 -45.89 1 1.00e+01 1.00e-02 2.92e+01 dihedral pdb=" CB CYS J 291 " pdb=" SG CYS J 291 " pdb=" SG CYS J 301 " pdb=" CB CYS J 301 " ideal model delta sinusoidal sigma weight residual 93.00 138.63 -45.63 1 1.00e+01 1.00e-02 2.89e+01 dihedral pdb=" CB CYS I 291 " pdb=" SG CYS I 291 " pdb=" SG CYS I 301 " pdb=" CB CYS I 301 " ideal model delta sinusoidal sigma weight residual 93.00 138.62 -45.62 1 1.00e+01 1.00e-02 2.89e+01 ... (remaining 42816 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.180: 11044 0.180 - 0.360: 31 0.360 - 0.541: 10 0.541 - 0.721: 1 0.721 - 0.901: 1 Chirality restraints: 11087 Sorted by residual: chirality pdb=" C1 NAG M1310 " pdb=" ND2 ASN M1134 " pdb=" C2 NAG M1310 " pdb=" O5 NAG M1310 " both_signs ideal model delta sigma weight residual False -2.40 -1.50 -0.90 2.00e-01 2.50e+01 2.03e+01 chirality pdb=" C1 NAG L1302 " pdb=" ND2 ASN L 122 " pdb=" C2 NAG L1302 " pdb=" O5 NAG L1302 " both_signs ideal model delta sigma weight residual False -2.40 -1.73 -0.67 2.00e-01 2.50e+01 1.13e+01 chirality pdb=" C1 NAG I1307 " pdb=" ND2 ASN I 801 " pdb=" C2 NAG I1307 " pdb=" O5 NAG I1307 " both_signs ideal model delta sigma weight residual False -2.40 -1.90 -0.50 2.00e-01 2.50e+01 6.15e+00 ... (remaining 11084 not shown) Planarity restraints: 12470 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG J1301 " -0.341 2.00e-02 2.50e+03 2.95e-01 1.09e+03 pdb=" C7 NAG J1301 " 0.079 2.00e-02 2.50e+03 pdb=" C8 NAG J1301 " -0.065 2.00e-02 2.50e+03 pdb=" N2 NAG J1301 " 0.520 2.00e-02 2.50e+03 pdb=" O7 NAG J1301 " -0.193 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG M1304 " -0.338 2.00e-02 2.50e+03 2.93e-01 1.07e+03 pdb=" C7 NAG M1304 " 0.076 2.00e-02 2.50e+03 pdb=" C8 NAG M1304 " -0.093 2.00e-02 2.50e+03 pdb=" N2 NAG M1304 " 0.522 2.00e-02 2.50e+03 pdb=" O7 NAG M1304 " -0.167 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG I1302 " -0.339 2.00e-02 2.50e+03 2.90e-01 1.05e+03 pdb=" C7 NAG I1302 " 0.084 2.00e-02 2.50e+03 pdb=" C8 NAG I1302 " -0.166 2.00e-02 2.50e+03 pdb=" N2 NAG I1302 " 0.511 2.00e-02 2.50e+03 pdb=" O7 NAG I1302 " -0.091 2.00e-02 2.50e+03 ... (remaining 12467 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 12035 2.77 - 3.30: 65006 3.30 - 3.84: 110523 3.84 - 4.37: 127826 4.37 - 4.90: 219900 Nonbonded interactions: 535290 Sorted by model distance: nonbonded pdb=" O GLY L 880 " pdb=" OG SER L 884 " model vdw 2.238 2.440 nonbonded pdb=" O GLY I 880 " pdb=" OG SER I 884 " model vdw 2.239 2.440 nonbonded pdb=" O GLY M 880 " pdb=" OG SER M 884 " model vdw 2.244 2.440 nonbonded pdb=" O GLY B 880 " pdb=" OG SER B 884 " model vdw 2.248 2.440 nonbonded pdb=" O GLY K 880 " pdb=" OG SER K 884 " model vdw 2.248 2.440 ... (remaining 535285 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } ncs_group { reference = chain 'B' selection = (chain 'I' and (resid 14 through 1147 or resid 1301 through 1307)) selection = (chain 'J' and (resid 14 through 1147 or resid 1301 through 1307)) selection = chain 'K' selection = (chain 'L' and (resid 14 through 1147 or resid 1301 through 1307)) selection = (chain 'M' and (resid 14 through 1147 or resid 1301 through 1307)) } ncs_group { reference = chain 'C' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.880 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: 0.050 Extract box with map and model: 23.370 Check model and map are aligned: 0.790 Set scattering table: 0.480 Process input model: 145.970 Find NCS groups from input model: 4.350 Set up NCS constraints: 0.530 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.640 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 182.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6676 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 70808 Z= 0.216 Angle : 0.572 10.506 96505 Z= 0.323 Chirality : 0.047 0.901 11087 Planarity : 0.009 0.295 12421 Dihedral : 9.682 89.929 25941 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.03 % Allowed : 8.70 % Favored : 91.26 % Rotamer: Outliers : 5.50 % Allowed : 7.61 % Favored : 86.89 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.86 (0.07), residues: 8766 helix: -3.56 (0.09), residues: 1260 sheet: -2.64 (0.10), residues: 2094 loop : -3.57 (0.07), residues: 5412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP L 886 HIS 0.002 0.000 HIS K 505 PHE 0.024 0.001 PHE I 318 TYR 0.010 0.001 TYR M 28 ARG 0.002 0.000 ARG B1014 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2304 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 1887 time to evaluate : 5.757 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: B 28 TYR cc_start: 0.7436 (m-80) cc_final: 0.6920 (m-10) REVERT: B 40 ASP cc_start: 0.7075 (p0) cc_final: 0.6738 (p0) REVERT: B 42 VAL cc_start: 0.7961 (t) cc_final: 0.7658 (t) REVERT: B 83 VAL cc_start: 0.6919 (OUTLIER) cc_final: 0.6669 (p) REVERT: B 204 LYS cc_start: 0.7733 (tppp) cc_final: 0.7190 (tptt) REVERT: B 224 GLU cc_start: 0.6863 (mm-30) cc_final: 0.6656 (mm-30) REVERT: B 241 LEU cc_start: 0.8179 (tp) cc_final: 0.7953 (tp) REVERT: B 267 VAL cc_start: 0.7971 (OUTLIER) cc_final: 0.7632 (p) REVERT: B 278 LYS cc_start: 0.8467 (OUTLIER) cc_final: 0.8182 (tptm) REVERT: B 287 ASP cc_start: 0.7430 (p0) cc_final: 0.7224 (p0) REVERT: B 378 LYS cc_start: 0.7914 (tptm) cc_final: 0.7690 (tptm) REVERT: B 400 PHE cc_start: 0.5575 (OUTLIER) cc_final: 0.5324 (p90) REVERT: B 401 VAL cc_start: 0.6305 (OUTLIER) cc_final: 0.5663 (m) REVERT: B 424 LYS cc_start: 0.7401 (tppp) cc_final: 0.6949 (tppp) REVERT: B 586 ASP cc_start: 0.6449 (t0) cc_final: 0.6226 (t0) REVERT: B 651 ILE cc_start: 0.8125 (mt) cc_final: 0.7848 (pt) REVERT: B 705 VAL cc_start: 0.8800 (t) cc_final: 0.8549 (m) REVERT: B 710 ASN cc_start: 0.7719 (p0) cc_final: 0.7495 (p0) REVERT: B 730 SER cc_start: 0.8437 (t) cc_final: 0.7994 (m) REVERT: B 732 THR cc_start: 0.8847 (OUTLIER) cc_final: 0.8641 (p) REVERT: B 754 LEU cc_start: 0.7566 (mt) cc_final: 0.7326 (mt) REVERT: B 764 LYS cc_start: 0.7987 (tttt) cc_final: 0.7744 (ttmm) REVERT: B 776 LYS cc_start: 0.7935 (ttpt) cc_final: 0.7521 (ttpt) REVERT: B 780 GLU cc_start: 0.6816 (pt0) cc_final: 0.6616 (pt0) REVERT: B 875 SER cc_start: 0.8454 (t) cc_final: 0.7948 (m) REVERT: B 921 LYS cc_start: 0.8419 (mmmt) cc_final: 0.8016 (mmmt) REVERT: B 1039 ARG cc_start: 0.6550 (OUTLIER) cc_final: 0.5948 (ptt90) REVERT: B 1048 HIS cc_start: 0.8323 (t70) cc_final: 0.7762 (t70) REVERT: B 1061 VAL cc_start: 0.8480 (t) cc_final: 0.8202 (p) REVERT: B 1073 LYS cc_start: 0.8094 (ttpt) cc_final: 0.7783 (ttmm) REVERT: B 1084 ASP cc_start: 0.7521 (m-30) cc_final: 0.6803 (m-30) REVERT: B 1096 VAL cc_start: 0.8514 (m) cc_final: 0.8152 (t) REVERT: B 1116 THR cc_start: 0.8315 (p) cc_final: 0.8080 (t) REVERT: A 85 SER cc_start: 0.6837 (t) cc_final: 0.6500 (p) REVERT: A 156 LYS cc_start: 0.7154 (OUTLIER) cc_final: 0.6891 (ttmp) REVERT: C 71 THR cc_start: 0.7663 (p) cc_final: 0.7172 (t) REVERT: C 85 TYR cc_start: 0.6620 (m-80) cc_final: 0.6347 (m-80) REVERT: I 138 ASP cc_start: 0.7429 (t0) cc_final: 0.7121 (m-30) REVERT: I 193 LYS cc_start: 0.7772 (mtmt) cc_final: 0.7518 (mtmt) REVERT: I 241 LEU cc_start: 0.8012 (tp) cc_final: 0.7699 (tp) REVERT: I 267 VAL cc_start: 0.8107 (OUTLIER) cc_final: 0.7798 (p) REVERT: I 278 LYS cc_start: 0.8400 (OUTLIER) cc_final: 0.7501 (tmtp) REVERT: I 310 LYS cc_start: 0.8187 (ttpp) cc_final: 0.7971 (ttpp) REVERT: I 340 GLU cc_start: 0.6733 (OUTLIER) cc_final: 0.6352 (mp0) REVERT: I 400 PHE cc_start: 0.5472 (OUTLIER) cc_final: 0.5197 (p90) REVERT: I 401 VAL cc_start: 0.6318 (OUTLIER) cc_final: 0.5729 (m) REVERT: I 424 LYS cc_start: 0.7078 (tppp) cc_final: 0.6758 (tppp) REVERT: I 645 THR cc_start: 0.8243 (p) cc_final: 0.7603 (p) REVERT: I 710 ASN cc_start: 0.7561 (p0) cc_final: 0.7336 (p0) REVERT: I 725 GLU cc_start: 0.6663 (tt0) cc_final: 0.6332 (tt0) REVERT: I 732 THR cc_start: 0.8885 (OUTLIER) cc_final: 0.8540 (p) REVERT: I 764 LYS cc_start: 0.7959 (tttt) cc_final: 0.7662 (ttmm) REVERT: I 776 LYS cc_start: 0.8068 (ttpt) cc_final: 0.7714 (ttpt) REVERT: I 780 GLU cc_start: 0.6735 (pt0) cc_final: 0.6478 (pt0) REVERT: I 800 PHE cc_start: 0.8138 (m-80) cc_final: 0.7211 (m-10) REVERT: I 869 MET cc_start: 0.7890 (mtt) cc_final: 0.7585 (mtp) REVERT: I 907 ASN cc_start: 0.7680 (t0) cc_final: 0.7304 (t0) REVERT: I 921 LYS cc_start: 0.8267 (mmmt) cc_final: 0.8010 (mmmt) REVERT: I 994 ASP cc_start: 0.7780 (m-30) cc_final: 0.7164 (m-30) REVERT: I 1001 LEU cc_start: 0.8487 (tp) cc_final: 0.8234 (tp) REVERT: I 1028 LYS cc_start: 0.7991 (mttm) cc_final: 0.7649 (mttp) REVERT: I 1039 ARG cc_start: 0.6533 (OUTLIER) cc_final: 0.5484 (ptt90) REVERT: I 1073 LYS cc_start: 0.8028 (ttpt) cc_final: 0.7696 (ttmm) REVERT: I 1116 THR cc_start: 0.8422 (p) cc_final: 0.8181 (t) REVERT: D 57 THR cc_start: 0.6218 (p) cc_final: 0.5995 (p) REVERT: D 85 SER cc_start: 0.6759 (t) cc_final: 0.6395 (p) REVERT: N 45 LEU cc_start: 0.8159 (OUTLIER) cc_final: 0.7688 (mt) REVERT: N 206 LYS cc_start: 0.6810 (OUTLIER) cc_final: 0.6547 (ttmp) REVERT: J 33 THR cc_start: 0.8423 (OUTLIER) cc_final: 0.8183 (t) REVERT: J 83 VAL cc_start: 0.6820 (OUTLIER) cc_final: 0.6598 (p) REVERT: J 138 ASP cc_start: 0.7480 (t0) cc_final: 0.7152 (t0) REVERT: J 193 LYS cc_start: 0.7806 (mtmt) cc_final: 0.7029 (ptmt) REVERT: J 201 ILE cc_start: 0.7708 (mt) cc_final: 0.7406 (pt) REVERT: J 204 LYS cc_start: 0.7821 (tppp) cc_final: 0.7503 (tptt) REVERT: J 241 LEU cc_start: 0.7725 (tp) cc_final: 0.7444 (tp) REVERT: J 267 VAL cc_start: 0.8206 (OUTLIER) cc_final: 0.7822 (p) REVERT: J 278 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.8151 (tptp) REVERT: J 298 GLU cc_start: 0.7250 (tt0) cc_final: 0.7004 (tt0) REVERT: J 308 VAL cc_start: 0.6488 (p) cc_final: 0.5486 (t) REVERT: J 340 GLU cc_start: 0.6707 (OUTLIER) cc_final: 0.6472 (pm20) REVERT: J 378 LYS cc_start: 0.7741 (tptm) cc_final: 0.7497 (tptm) REVERT: J 401 VAL cc_start: 0.6249 (OUTLIER) cc_final: 0.5619 (m) REVERT: J 578 ASP cc_start: 0.7025 (t0) cc_final: 0.6597 (t0) REVERT: J 602 THR cc_start: 0.7867 (m) cc_final: 0.7430 (p) REVERT: J 644 GLN cc_start: 0.7551 (tp40) cc_final: 0.7044 (tp40) REVERT: J 651 ILE cc_start: 0.8375 (mt) cc_final: 0.8062 (pt) REVERT: J 697 MET cc_start: 0.7155 (ptm) cc_final: 0.6751 (ptp) REVERT: J 705 VAL cc_start: 0.8677 (t) cc_final: 0.8476 (m) REVERT: J 710 ASN cc_start: 0.7512 (p0) cc_final: 0.7184 (p0) REVERT: J 732 THR cc_start: 0.8671 (OUTLIER) cc_final: 0.8395 (p) REVERT: J 754 LEU cc_start: 0.7909 (mt) cc_final: 0.7687 (mt) REVERT: J 764 LYS cc_start: 0.7938 (tttt) cc_final: 0.7698 (ttmm) REVERT: J 776 LYS cc_start: 0.7938 (ttpt) cc_final: 0.7681 (ttpt) REVERT: J 800 PHE cc_start: 0.8033 (m-80) cc_final: 0.6855 (m-10) REVERT: J 868 GLU cc_start: 0.7422 (tp30) cc_final: 0.7116 (tp30) REVERT: J 907 ASN cc_start: 0.7912 (t0) cc_final: 0.7478 (t0) REVERT: J 921 LYS cc_start: 0.8338 (mmmt) cc_final: 0.7959 (mmmt) REVERT: J 949 GLN cc_start: 0.7686 (mm110) cc_final: 0.7486 (mm-40) REVERT: J 1017 GLU cc_start: 0.6715 (tm-30) cc_final: 0.6332 (tm-30) REVERT: J 1101 HIS cc_start: 0.6958 (OUTLIER) cc_final: 0.5745 (m90) REVERT: J 1102 TRP cc_start: 0.7988 (m100) cc_final: 0.7532 (m100) REVERT: J 1116 THR cc_start: 0.8385 (p) cc_final: 0.8098 (t) REVERT: E 25 SER cc_start: 0.6762 (t) cc_final: 0.6553 (t) REVERT: E 45 LEU cc_start: 0.6139 (mp) cc_final: 0.5301 (mp) REVERT: E 85 SER cc_start: 0.6777 (t) cc_final: 0.6426 (p) REVERT: E 100 HIS cc_start: 0.8113 (t-170) cc_final: 0.7653 (t-170) REVERT: E 156 LYS cc_start: 0.6756 (OUTLIER) cc_final: 0.6464 (ttmp) REVERT: O 45 LEU cc_start: 0.8167 (OUTLIER) cc_final: 0.7720 (mt) REVERT: O 46 VAL cc_start: 0.7761 (m) cc_final: 0.7416 (m) REVERT: O 58 PRO cc_start: 0.8193 (Cg_exo) cc_final: 0.7790 (Cg_endo) REVERT: O 206 LYS cc_start: 0.6480 (OUTLIER) cc_final: 0.6230 (ttmp) REVERT: K 33 THR cc_start: 0.8277 (OUTLIER) cc_final: 0.8031 (t) REVERT: K 41 LYS cc_start: 0.7863 (mmtp) cc_final: 0.7536 (mmtp) REVERT: K 105 ILE cc_start: 0.7478 (mp) cc_final: 0.7254 (mp) REVERT: K 117 LEU cc_start: 0.7635 (tm) cc_final: 0.7381 (tt) REVERT: K 164 ASN cc_start: 0.6592 (t0) cc_final: 0.5944 (m110) REVERT: K 172 SER cc_start: 0.8540 (m) cc_final: 0.7933 (m) REVERT: K 193 LYS cc_start: 0.7882 (mtmt) cc_final: 0.7613 (mtmt) REVERT: K 203 SER cc_start: 0.8031 (t) cc_final: 0.7814 (p) REVERT: K 216 LEU cc_start: 0.6970 (mm) cc_final: 0.6503 (mm) REVERT: K 239 GLN cc_start: 0.6678 (tp40) cc_final: 0.6345 (tp40) REVERT: K 267 VAL cc_start: 0.7915 (OUTLIER) cc_final: 0.7692 (p) REVERT: K 340 GLU cc_start: 0.6963 (OUTLIER) cc_final: 0.6659 (pm20) REVERT: K 401 VAL cc_start: 0.5957 (OUTLIER) cc_final: 0.5251 (m) REVERT: K 469 SER cc_start: 0.7033 (OUTLIER) cc_final: 0.6671 (m) REVERT: K 528 LYS cc_start: 0.5887 (OUTLIER) cc_final: 0.5569 (mmtt) REVERT: K 615 VAL cc_start: 0.7368 (t) cc_final: 0.6995 (m) REVERT: K 616 ASN cc_start: 0.6469 (t0) cc_final: 0.6038 (t0) REVERT: K 619 GLU cc_start: 0.6564 (mt-10) cc_final: 0.6323 (mt-10) REVERT: K 644 GLN cc_start: 0.7668 (tp40) cc_final: 0.7461 (tp40) REVERT: K 674 TYR cc_start: 0.8010 (t80) cc_final: 0.7574 (t80) REVERT: K 698 SER cc_start: 0.8800 (t) cc_final: 0.8312 (p) REVERT: K 705 VAL cc_start: 0.8429 (t) cc_final: 0.8170 (m) REVERT: K 733 LYS cc_start: 0.8052 (mtmt) cc_final: 0.7813 (mttt) REVERT: K 754 LEU cc_start: 0.7033 (mt) cc_final: 0.6823 (mt) REVERT: K 764 LYS cc_start: 0.8076 (tttt) cc_final: 0.7766 (tttt) REVERT: K 776 LYS cc_start: 0.8137 (ttpt) cc_final: 0.7731 (ttpt) REVERT: K 816 SER cc_start: 0.8276 (p) cc_final: 0.8050 (p) REVERT: K 868 GLU cc_start: 0.7096 (tp30) cc_final: 0.6453 (tp30) REVERT: K 872 GLN cc_start: 0.7996 (mt0) cc_final: 0.7513 (mt0) REVERT: K 875 SER cc_start: 0.8271 (t) cc_final: 0.7678 (p) REVERT: K 883 THR cc_start: 0.8146 (p) cc_final: 0.7887 (t) REVERT: K 912 THR cc_start: 0.7427 (p) cc_final: 0.7166 (p) REVERT: K 929 SER cc_start: 0.8083 (m) cc_final: 0.7732 (p) REVERT: K 933 LYS cc_start: 0.7888 (mtmm) cc_final: 0.7414 (mtmm) REVERT: K 964 LYS cc_start: 0.8538 (ttpp) cc_final: 0.8268 (ttmm) REVERT: K 986 PRO cc_start: 0.7811 (Cg_exo) cc_final: 0.7556 (Cg_endo) REVERT: K 1039 ARG cc_start: 0.6696 (OUTLIER) cc_final: 0.6170 (ptt90) REVERT: K 1077 THR cc_start: 0.8199 (t) cc_final: 0.7975 (t) REVERT: F 47 TRP cc_start: 0.6958 (t60) cc_final: 0.6571 (t60) REVERT: F 65 LYS cc_start: 0.7704 (mtpp) cc_final: 0.7356 (mttp) REVERT: F 76 LYS cc_start: 0.8253 (mttt) cc_final: 0.7994 (mttt) REVERT: P 92 SER cc_start: 0.8009 (p) cc_final: 0.7449 (t) REVERT: L 105 ILE cc_start: 0.7532 (mp) cc_final: 0.7295 (mp) REVERT: L 106 PHE cc_start: 0.7127 (m-80) cc_final: 0.6745 (m-80) REVERT: L 119 ILE cc_start: 0.7944 (mt) cc_final: 0.7725 (mt) REVERT: L 164 ASN cc_start: 0.6580 (t0) cc_final: 0.6043 (m-40) REVERT: L 193 LYS cc_start: 0.7896 (mtmt) cc_final: 0.7633 (mtmt) REVERT: L 239 GLN cc_start: 0.6916 (tp40) cc_final: 0.6705 (tp40) REVERT: L 267 VAL cc_start: 0.7960 (OUTLIER) cc_final: 0.7745 (p) REVERT: L 278 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.8099 (tptm) REVERT: L 287 ASP cc_start: 0.7567 (p0) cc_final: 0.7213 (p0) REVERT: L 289 VAL cc_start: 0.8233 (t) cc_final: 0.8017 (m) REVERT: L 310 LYS cc_start: 0.8193 (ttpp) cc_final: 0.7984 (ttpt) REVERT: L 314 GLN cc_start: 0.7114 (mm-40) cc_final: 0.6868 (mm-40) REVERT: L 327 VAL cc_start: 0.7963 (t) cc_final: 0.7739 (m) REVERT: L 380 TYR cc_start: 0.5776 (m-80) cc_final: 0.5024 (m-80) REVERT: L 387 LEU cc_start: 0.8520 (OUTLIER) cc_final: 0.8222 (tm) REVERT: L 400 PHE cc_start: 0.6008 (OUTLIER) cc_final: 0.5799 (p90) REVERT: L 401 VAL cc_start: 0.5998 (OUTLIER) cc_final: 0.5318 (m) REVERT: L 420 ASP cc_start: 0.6807 (p0) cc_final: 0.6351 (p0) REVERT: L 469 SER cc_start: 0.6706 (OUTLIER) cc_final: 0.6432 (p) REVERT: L 528 LYS cc_start: 0.5527 (OUTLIER) cc_final: 0.5291 (mmtt) REVERT: L 552 LEU cc_start: 0.7599 (mt) cc_final: 0.7163 (mp) REVERT: L 644 GLN cc_start: 0.7639 (tp40) cc_final: 0.7257 (tp40) REVERT: L 698 SER cc_start: 0.8649 (t) cc_final: 0.8220 (p) REVERT: L 764 LYS cc_start: 0.8025 (tttt) cc_final: 0.7704 (tttt) REVERT: L 776 LYS cc_start: 0.8289 (ttpt) cc_final: 0.7908 (ttpt) REVERT: L 855 PHE cc_start: 0.7485 (m-10) cc_final: 0.7219 (m-80) REVERT: L 868 GLU cc_start: 0.7169 (tp30) cc_final: 0.6920 (tp30) REVERT: L 875 SER cc_start: 0.8316 (t) cc_final: 0.7907 (m) REVERT: L 907 ASN cc_start: 0.7605 (t0) cc_final: 0.7339 (t0) REVERT: L 929 SER cc_start: 0.8211 (m) cc_final: 0.7857 (p) REVERT: L 933 LYS cc_start: 0.8007 (mtmm) cc_final: 0.7659 (mtmm) REVERT: L 949 GLN cc_start: 0.7868 (mm110) cc_final: 0.7542 (mm-40) REVERT: L 950 ASP cc_start: 0.6776 (t0) cc_final: 0.6423 (t0) REVERT: L 957 GLN cc_start: 0.7429 (tt0) cc_final: 0.6741 (tt0) REVERT: L 964 LYS cc_start: 0.8392 (ttpp) cc_final: 0.8151 (ttmm) REVERT: L 986 PRO cc_start: 0.7402 (Cg_exo) cc_final: 0.7115 (Cg_endo) REVERT: L 1031 GLU cc_start: 0.7256 (mt-10) cc_final: 0.6818 (mt-10) REVERT: L 1039 ARG cc_start: 0.6268 (OUTLIER) cc_final: 0.5570 (ptt90) REVERT: L 1047 TYR cc_start: 0.8023 (m-80) cc_final: 0.7794 (m-80) REVERT: L 1076 THR cc_start: 0.8473 (m) cc_final: 0.7987 (p) REVERT: L 1140 PRO cc_start: 0.8308 (Cg_exo) cc_final: 0.8073 (Cg_endo) REVERT: G 43 LYS cc_start: 0.6049 (OUTLIER) cc_final: 0.5784 (ttpm) REVERT: G 47 TRP cc_start: 0.6892 (t60) cc_final: 0.6670 (t60) REVERT: G 210 ASN cc_start: 0.7968 (m-40) cc_final: 0.7625 (m-40) REVERT: G 219 LYS cc_start: 0.7615 (OUTLIER) cc_final: 0.7007 (tmtm) REVERT: Q 128 GLN cc_start: 0.7084 (OUTLIER) cc_final: 0.6851 (pm20) REVERT: Q 139 SER cc_start: 0.4822 (m) cc_final: 0.4468 (p) REVERT: M 42 VAL cc_start: 0.8370 (t) cc_final: 0.8038 (t) REVERT: M 105 ILE cc_start: 0.7542 (mp) cc_final: 0.7231 (mp) REVERT: M 117 LEU cc_start: 0.7675 (tm) cc_final: 0.7452 (tt) REVERT: M 203 SER cc_start: 0.8044 (t) cc_final: 0.7767 (p) REVERT: M 229 LEU cc_start: 0.8299 (mp) cc_final: 0.7990 (mp) REVERT: M 237 ARG cc_start: 0.6839 (ttm110) cc_final: 0.6414 (mtm110) REVERT: M 267 VAL cc_start: 0.8015 (OUTLIER) cc_final: 0.7657 (p) REVERT: M 278 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.8138 (tptp) REVERT: M 308 VAL cc_start: 0.5916 (p) cc_final: 0.4982 (t) REVERT: M 401 VAL cc_start: 0.6081 (OUTLIER) cc_final: 0.5490 (m) REVERT: M 415 THR cc_start: 0.5753 (OUTLIER) cc_final: 0.5498 (m) REVERT: M 420 ASP cc_start: 0.6743 (p0) cc_final: 0.6424 (p0) REVERT: M 523 THR cc_start: 0.3399 (OUTLIER) cc_final: 0.3118 (m) REVERT: M 528 LYS cc_start: 0.5790 (OUTLIER) cc_final: 0.5464 (mmtt) REVERT: M 552 LEU cc_start: 0.7592 (mt) cc_final: 0.6991 (mt) REVERT: M 725 GLU cc_start: 0.6835 (tt0) cc_final: 0.6378 (tt0) REVERT: M 732 THR cc_start: 0.8646 (OUTLIER) cc_final: 0.8382 (p) REVERT: M 763 LEU cc_start: 0.8180 (mt) cc_final: 0.7962 (mp) REVERT: M 764 LYS cc_start: 0.8081 (tttt) cc_final: 0.7771 (tttt) REVERT: M 790 LYS cc_start: 0.7871 (mtmm) cc_final: 0.7663 (mttp) REVERT: M 868 GLU cc_start: 0.7275 (tp30) cc_final: 0.6877 (tp30) REVERT: M 928 ASN cc_start: 0.8534 (m-40) cc_final: 0.8209 (m-40) REVERT: M 933 LYS cc_start: 0.8035 (mtmm) cc_final: 0.7834 (mtmm) REVERT: M 957 GLN cc_start: 0.7370 (tt0) cc_final: 0.6454 (tt0) REVERT: M 964 LYS cc_start: 0.8568 (ttpp) cc_final: 0.8261 (ttmm) REVERT: M 986 PRO cc_start: 0.7742 (Cg_exo) cc_final: 0.7473 (Cg_endo) REVERT: M 1028 LYS cc_start: 0.8027 (mttm) cc_final: 0.7624 (mtpp) REVERT: M 1039 ARG cc_start: 0.6640 (OUTLIER) cc_final: 0.6207 (ptt90) REVERT: M 1105 THR cc_start: 0.8038 (p) cc_final: 0.7788 (p) REVERT: M 1116 THR cc_start: 0.8590 (p) cc_final: 0.8375 (p) REVERT: H 47 TRP cc_start: 0.6876 (t60) cc_final: 0.6563 (t60) REVERT: H 76 LYS cc_start: 0.8190 (mttt) cc_final: 0.7957 (mmmm) outliers start: 417 outliers final: 163 residues processed: 2201 average time/residue: 0.6462 time to fit residues: 2411.2880 Evaluate side-chains 1753 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1536 time to evaluate : 5.754 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 231 ILE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 278 LYS Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 340 GLU Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 400 PHE Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 52 THR Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 231 ILE Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 332 ILE Chi-restraints excluded: chain I residue 340 GLU Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 511 VAL Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 531 THR Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 1039 ARG Chi-restraints excluded: chain I residue 1104 VAL Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain I residue 1134 ASN Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 205 GLN Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 206 LYS Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 267 VAL Chi-restraints excluded: chain J residue 278 LYS Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 511 VAL Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 587 ILE Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 1039 ARG Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1104 VAL Chi-restraints excluded: chain J residue 1129 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 52 THR Chi-restraints excluded: chain E residue 58 ILE Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 205 GLN Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 206 LYS Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 231 ILE Chi-restraints excluded: chain K residue 235 ILE Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 403 ARG Chi-restraints excluded: chain K residue 440 LYS Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 458 LYS Chi-restraints excluded: chain K residue 469 SER Chi-restraints excluded: chain K residue 471 GLU Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 528 LYS Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 206 LYS Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 128 ILE Chi-restraints excluded: chain L residue 231 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 386 LYS Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 400 PHE Chi-restraints excluded: chain L residue 401 VAL Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 469 SER Chi-restraints excluded: chain L residue 471 GLU Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 523 THR Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 531 THR Chi-restraints excluded: chain L residue 538 CYS Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 1039 ARG Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 58 ILE Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 156 LYS Chi-restraints excluded: chain G residue 205 GLN Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 128 GLN Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain Q residue 206 LYS Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 231 ILE Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 267 VAL Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 403 ARG Chi-restraints excluded: chain M residue 415 THR Chi-restraints excluded: chain M residue 440 LYS Chi-restraints excluded: chain M residue 470 THR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 523 THR Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 538 CYS Chi-restraints excluded: chain M residue 558 LYS Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 205 GLN Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Chi-restraints excluded: chain R residue 206 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 744 optimal weight: 2.9990 chunk 668 optimal weight: 1.9990 chunk 370 optimal weight: 1.9990 chunk 228 optimal weight: 1.9990 chunk 450 optimal weight: 3.9990 chunk 357 optimal weight: 0.8980 chunk 691 optimal weight: 0.0770 chunk 267 optimal weight: 3.9990 chunk 420 optimal weight: 3.9990 chunk 514 optimal weight: 0.9990 chunk 800 optimal weight: 1.9990 overall best weight: 1.1944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 30 ASN B 52 GLN B 87 ASN ** B 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 280 ASN B 317 ASN B 414 GLN B 437 ASN ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 540 ASN B 544 ASN B 580 GLN B 641 ASN B 853 GLN B 901 GLN B 935 GLN B 955 ASN B 957 GLN B 965 GLN B 992 GLN B1011 GLN B1048 HIS B1074 ASN ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 39 GLN A 118 GLN A 184 GLN C 6 GLN ** C 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 88 GLN C 110 GLN C 190 HIS I 30 ASN I 52 GLN I 87 ASN I 99 ASN ** I 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 280 ASN I 317 ASN ** I 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 414 GLN I 437 ASN I 448 ASN I 540 ASN I 580 GLN I 641 ASN ** I 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 853 GLN I 895 GLN I 935 GLN I 955 ASN I 957 GLN I1002 GLN I1011 GLN I1048 HIS ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 118 GLN D 184 GLN D 205 GLN N 6 GLN ** N 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 65 ASN N 68 ASN N 88 GLN N 110 GLN ** N 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 52 GLN J 87 ASN J 125 ASN ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 280 ASN J 388 ASN J 414 GLN J 437 ASN J 448 ASN J 540 ASN J 544 ASN J 580 GLN J 641 ASN J 853 GLN J 901 GLN J 935 GLN J 949 GLN J 955 ASN J1048 HIS ** J1054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 118 GLN E 184 GLN ** E 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 6 GLN O 88 GLN O 110 GLN ** O 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 87 ASN K 125 ASN ** K 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 280 ASN K 414 GLN ** K 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 439 ASN K 448 ASN K 481 ASN K 540 ASN K 580 GLN K 606 ASN K 641 ASN K 762 GLN K 853 GLN K 913 GLN K 949 GLN K 955 ASN ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1011 GLN K1036 GLN K1048 HIS F 118 GLN F 184 GLN ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 6 GLN P 33 HIS P 65 ASN P 88 GLN P 110 GLN P 190 HIS L 52 GLN L 87 ASN ** L 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 280 ASN L 314 GLN L 414 GLN ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 540 ASN L 580 GLN L 606 ASN L 641 ASN L 657 ASN L 762 GLN L 853 GLN L 895 GLN L 949 GLN L 957 GLN L 960 ASN L 992 GLN ** L1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L1011 GLN L1048 HIS ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 118 GLN G 184 GLN ** G 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 6 GLN Q 33 HIS Q 65 ASN Q 68 ASN Q 88 GLN Q 110 GLN Q 190 HIS M 87 ASN M 125 ASN ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 280 ASN M 414 GLN M 437 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 540 ASN M 580 GLN M 641 ASN M 853 GLN M 935 GLN M 957 GLN M1011 GLN M1048 HIS ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 118 GLN ** H 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 6 GLN R 33 HIS R 65 ASN ** R 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 110 GLN R 190 HIS Total number of N/Q/H flips: 153 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6904 moved from start: 0.2595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 70808 Z= 0.320 Angle : 0.678 13.974 96505 Z= 0.350 Chirality : 0.047 0.302 11087 Planarity : 0.005 0.056 12421 Dihedral : 7.259 69.799 11053 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.03 % Allowed : 10.79 % Favored : 89.17 % Rotamer: Outliers : 6.09 % Allowed : 13.55 % Favored : 80.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -3.78 (0.08), residues: 8766 helix: -1.51 (0.13), residues: 1290 sheet: -1.92 (0.11), residues: 2088 loop : -3.18 (0.07), residues: 5388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP H 36 HIS 0.007 0.001 HIS H 99 PHE 0.025 0.002 PHE J 400 TYR 0.032 0.002 TYR L1067 ARG 0.008 0.001 ARG L 765 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2177 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 1715 time to evaluate : 5.958 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: B 28 TYR cc_start: 0.7407 (m-80) cc_final: 0.7050 (m-10) REVERT: B 40 ASP cc_start: 0.7238 (p0) cc_final: 0.6901 (p0) REVERT: B 42 VAL cc_start: 0.7979 (t) cc_final: 0.7659 (t) REVERT: B 83 VAL cc_start: 0.7210 (OUTLIER) cc_final: 0.6812 (p) REVERT: B 138 ASP cc_start: 0.7546 (t0) cc_final: 0.7136 (t0) REVERT: B 169 GLU cc_start: 0.6698 (pm20) cc_final: 0.6249 (pm20) REVERT: B 189 GLU cc_start: 0.6887 (pm20) cc_final: 0.6554 (pm20) REVERT: B 206 THR cc_start: 0.8661 (OUTLIER) cc_final: 0.8378 (p) REVERT: B 241 LEU cc_start: 0.8158 (tp) cc_final: 0.7871 (tp) REVERT: B 267 VAL cc_start: 0.8064 (m) cc_final: 0.7796 (p) REVERT: B 340 GLU cc_start: 0.7131 (OUTLIER) cc_final: 0.6846 (mp0) REVERT: B 346 ARG cc_start: 0.7617 (mtt90) cc_final: 0.7247 (mtt90) REVERT: B 366 SER cc_start: 0.7635 (p) cc_final: 0.6812 (p) REVERT: B 376 THR cc_start: 0.6796 (t) cc_final: 0.5912 (p) REVERT: B 378 LYS cc_start: 0.7988 (tptm) cc_final: 0.7670 (tptm) REVERT: B 400 PHE cc_start: 0.5879 (OUTLIER) cc_final: 0.5487 (p90) REVERT: B 401 VAL cc_start: 0.6266 (OUTLIER) cc_final: 0.5592 (m) REVERT: B 424 LYS cc_start: 0.7528 (tppp) cc_final: 0.7073 (tppp) REVERT: B 528 LYS cc_start: 0.6171 (OUTLIER) cc_final: 0.5754 (mmtt) REVERT: B 537 LYS cc_start: 0.7212 (OUTLIER) cc_final: 0.6888 (mppt) REVERT: B 586 ASP cc_start: 0.6582 (t0) cc_final: 0.6336 (t0) REVERT: B 588 THR cc_start: 0.8716 (OUTLIER) cc_final: 0.8237 (p) REVERT: B 602 THR cc_start: 0.8108 (m) cc_final: 0.7876 (p) REVERT: B 651 ILE cc_start: 0.8337 (mt) cc_final: 0.8082 (mt) REVERT: B 705 VAL cc_start: 0.8974 (t) cc_final: 0.8728 (m) REVERT: B 725 GLU cc_start: 0.6971 (tt0) cc_final: 0.6702 (tt0) REVERT: B 732 THR cc_start: 0.8923 (OUTLIER) cc_final: 0.8664 (p) REVERT: B 754 LEU cc_start: 0.7632 (mt) cc_final: 0.7373 (mt) REVERT: B 764 LYS cc_start: 0.8212 (tttt) cc_final: 0.7795 (ttmm) REVERT: B 776 LYS cc_start: 0.8181 (ttpt) cc_final: 0.7580 (ttpt) REVERT: B 825 LYS cc_start: 0.8449 (ttmm) cc_final: 0.8206 (ttmm) REVERT: B 875 SER cc_start: 0.8650 (t) cc_final: 0.7915 (p) REVERT: B 950 ASP cc_start: 0.7173 (t0) cc_final: 0.6685 (t0) REVERT: B 1039 ARG cc_start: 0.7424 (OUTLIER) cc_final: 0.6604 (ptt90) REVERT: B 1051 SER cc_start: 0.8228 (t) cc_final: 0.7839 (p) REVERT: B 1073 LYS cc_start: 0.8271 (ttpt) cc_final: 0.7885 (ttmm) REVERT: B 1084 ASP cc_start: 0.7662 (m-30) cc_final: 0.7410 (m-30) REVERT: B 1096 VAL cc_start: 0.8580 (m) cc_final: 0.8240 (t) REVERT: A 85 SER cc_start: 0.6890 (t) cc_final: 0.6512 (p) REVERT: C 38 LYS cc_start: 0.8857 (mmmm) cc_final: 0.8632 (mmmt) REVERT: I 28 TYR cc_start: 0.7356 (m-10) cc_final: 0.6874 (m-10) REVERT: I 106 PHE cc_start: 0.7555 (m-80) cc_final: 0.7325 (m-80) REVERT: I 132 GLU cc_start: 0.7407 (tt0) cc_final: 0.7111 (tt0) REVERT: I 138 ASP cc_start: 0.7614 (t0) cc_final: 0.7405 (m-30) REVERT: I 189 GLU cc_start: 0.6734 (pm20) cc_final: 0.6476 (pm20) REVERT: I 204 LYS cc_start: 0.7797 (tptt) cc_final: 0.7183 (tptp) REVERT: I 241 LEU cc_start: 0.7911 (tp) cc_final: 0.7633 (tp) REVERT: I 267 VAL cc_start: 0.8264 (m) cc_final: 0.7942 (p) REVERT: I 278 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8239 (tmtp) REVERT: I 289 VAL cc_start: 0.8392 (t) cc_final: 0.7685 (p) REVERT: I 317 ASN cc_start: 0.7107 (OUTLIER) cc_final: 0.6904 (m-40) REVERT: I 328 ARG cc_start: 0.7195 (tpt-90) cc_final: 0.6969 (tpt170) REVERT: I 340 GLU cc_start: 0.7070 (OUTLIER) cc_final: 0.6397 (pm20) REVERT: I 366 SER cc_start: 0.7455 (p) cc_final: 0.6501 (p) REVERT: I 400 PHE cc_start: 0.5552 (OUTLIER) cc_final: 0.5195 (p90) REVERT: I 401 VAL cc_start: 0.6411 (OUTLIER) cc_final: 0.5799 (m) REVERT: I 544 ASN cc_start: 0.7469 (t0) cc_final: 0.7213 (t0) REVERT: I 549 THR cc_start: 0.8397 (m) cc_final: 0.8051 (p) REVERT: I 596 SER cc_start: 0.8231 (m) cc_final: 0.7753 (p) REVERT: I 698 SER cc_start: 0.8553 (t) cc_final: 0.8107 (p) REVERT: I 710 ASN cc_start: 0.7696 (p0) cc_final: 0.7441 (p0) REVERT: I 725 GLU cc_start: 0.6670 (tt0) cc_final: 0.6361 (tt0) REVERT: I 737 ASP cc_start: 0.6670 (m-30) cc_final: 0.6436 (m-30) REVERT: I 764 LYS cc_start: 0.8077 (tttt) cc_final: 0.7653 (ttmm) REVERT: I 765 ARG cc_start: 0.7140 (ttm170) cc_final: 0.6810 (ttm-80) REVERT: I 776 LYS cc_start: 0.8234 (ttpt) cc_final: 0.7874 (ttpt) REVERT: I 823 PHE cc_start: 0.7606 (m-80) cc_final: 0.7378 (m-80) REVERT: I 909 ILE cc_start: 0.8775 (pt) cc_final: 0.8573 (pt) REVERT: I 960 ASN cc_start: 0.7871 (t0) cc_final: 0.7605 (t0) REVERT: I 994 ASP cc_start: 0.7843 (m-30) cc_final: 0.7027 (t0) REVERT: I 1017 GLU cc_start: 0.6872 (tm-30) cc_final: 0.6377 (tm-30) REVERT: I 1028 LYS cc_start: 0.8225 (mttm) cc_final: 0.7845 (mttp) REVERT: I 1039 ARG cc_start: 0.7064 (OUTLIER) cc_final: 0.6468 (ptt90) REVERT: I 1073 LYS cc_start: 0.8228 (ttpt) cc_final: 0.7857 (ttmm) REVERT: I 1116 THR cc_start: 0.8456 (p) cc_final: 0.8246 (t) REVERT: D 85 SER cc_start: 0.6739 (t) cc_final: 0.6340 (p) REVERT: D 87 ARG cc_start: 0.6795 (mtm-85) cc_final: 0.6379 (mtm-85) REVERT: D 111 TYR cc_start: 0.7769 (m-80) cc_final: 0.7486 (m-80) REVERT: N 45 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.7952 (mt) REVERT: N 71 THR cc_start: 0.7288 (p) cc_final: 0.6813 (t) REVERT: J 83 VAL cc_start: 0.6998 (OUTLIER) cc_final: 0.6684 (p) REVERT: J 106 PHE cc_start: 0.7607 (m-80) cc_final: 0.7065 (m-80) REVERT: J 117 LEU cc_start: 0.7922 (tm) cc_final: 0.7578 (tp) REVERT: J 138 ASP cc_start: 0.7813 (t0) cc_final: 0.7497 (t0) REVERT: J 169 GLU cc_start: 0.6476 (pm20) cc_final: 0.6063 (pm20) REVERT: J 201 ILE cc_start: 0.8125 (mt) cc_final: 0.7765 (pt) REVERT: J 224 GLU cc_start: 0.7352 (mm-30) cc_final: 0.7080 (mm-30) REVERT: J 241 LEU cc_start: 0.7683 (tp) cc_final: 0.7424 (tp) REVERT: J 308 VAL cc_start: 0.7260 (p) cc_final: 0.6419 (t) REVERT: J 317 ASN cc_start: 0.6876 (t0) cc_final: 0.6048 (t0) REVERT: J 340 GLU cc_start: 0.7075 (OUTLIER) cc_final: 0.6865 (mp0) REVERT: J 378 LYS cc_start: 0.7944 (tptm) cc_final: 0.7672 (tptm) REVERT: J 401 VAL cc_start: 0.6450 (OUTLIER) cc_final: 0.5904 (m) REVERT: J 453 TYR cc_start: 0.6238 (t80) cc_final: 0.5829 (t80) REVERT: J 517 LEU cc_start: 0.7510 (tm) cc_final: 0.7220 (tp) REVERT: J 544 ASN cc_start: 0.8124 (p0) cc_final: 0.7906 (p0) REVERT: J 588 THR cc_start: 0.8740 (OUTLIER) cc_final: 0.8409 (p) REVERT: J 602 THR cc_start: 0.8164 (m) cc_final: 0.7639 (p) REVERT: J 651 ILE cc_start: 0.8509 (mt) cc_final: 0.8244 (mt) REVERT: J 710 ASN cc_start: 0.7431 (p0) cc_final: 0.7125 (p0) REVERT: J 732 THR cc_start: 0.8770 (OUTLIER) cc_final: 0.8494 (p) REVERT: J 754 LEU cc_start: 0.7873 (mt) cc_final: 0.7565 (mt) REVERT: J 764 LYS cc_start: 0.7982 (tttt) cc_final: 0.7661 (ttmm) REVERT: J 765 ARG cc_start: 0.7251 (ttm170) cc_final: 0.6898 (ttm-80) REVERT: J 776 LYS cc_start: 0.8094 (ttpt) cc_final: 0.7882 (ttpt) REVERT: J 856 LYS cc_start: 0.7967 (mmtp) cc_final: 0.7532 (mmtp) REVERT: J 868 GLU cc_start: 0.7257 (tp30) cc_final: 0.6921 (tp30) REVERT: J 907 ASN cc_start: 0.8085 (t0) cc_final: 0.7652 (t0) REVERT: J 921 LYS cc_start: 0.8196 (mmmt) cc_final: 0.7824 (mmmt) REVERT: J 933 LYS cc_start: 0.8324 (mtpp) cc_final: 0.7963 (mtpp) REVERT: J 949 GLN cc_start: 0.8015 (mm-40) cc_final: 0.7794 (mm-40) REVERT: J 964 LYS cc_start: 0.8489 (ttpt) cc_final: 0.8195 (ttpp) REVERT: J 1017 GLU cc_start: 0.6903 (tm-30) cc_final: 0.6516 (tm-30) REVERT: J 1039 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.6478 (ptt90) REVERT: J 1073 LYS cc_start: 0.8397 (ttmt) cc_final: 0.7907 (ttmm) REVERT: J 1101 HIS cc_start: 0.7223 (OUTLIER) cc_final: 0.5936 (m90) REVERT: J 1125 ASN cc_start: 0.7444 (p0) cc_final: 0.7053 (p0) REVERT: E 39 GLN cc_start: 0.7112 (tp40) cc_final: 0.6836 (tp40) REVERT: E 76 LYS cc_start: 0.8669 (mmtt) cc_final: 0.8384 (mmtt) REVERT: E 77 ASN cc_start: 0.7609 (OUTLIER) cc_final: 0.7314 (t0) REVERT: E 85 SER cc_start: 0.6793 (t) cc_final: 0.6392 (p) REVERT: E 156 LYS cc_start: 0.6932 (OUTLIER) cc_final: 0.6640 (ttmp) REVERT: K 169 GLU cc_start: 0.6597 (pm20) cc_final: 0.6064 (pm20) REVERT: K 172 SER cc_start: 0.8436 (m) cc_final: 0.7988 (t) REVERT: K 188 ARG cc_start: 0.6978 (ptp-110) cc_final: 0.6323 (ptp-170) REVERT: K 193 LYS cc_start: 0.7789 (mtmt) cc_final: 0.7538 (mtpt) REVERT: K 216 LEU cc_start: 0.7159 (mm) cc_final: 0.6895 (mm) REVERT: K 237 ARG cc_start: 0.7350 (OUTLIER) cc_final: 0.6978 (mtp-110) REVERT: K 267 VAL cc_start: 0.8056 (m) cc_final: 0.7832 (p) REVERT: K 278 LYS cc_start: 0.8595 (OUTLIER) cc_final: 0.8283 (tmtp) REVERT: K 310 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.8332 (ttmt) REVERT: K 340 GLU cc_start: 0.7111 (OUTLIER) cc_final: 0.6822 (pm20) REVERT: K 401 VAL cc_start: 0.6010 (OUTLIER) cc_final: 0.5297 (m) REVERT: K 444 LYS cc_start: 0.5137 (OUTLIER) cc_final: 0.4798 (tptm) REVERT: K 481 ASN cc_start: 0.5889 (OUTLIER) cc_final: 0.5362 (t0) REVERT: K 591 SER cc_start: 0.7586 (m) cc_final: 0.7178 (t) REVERT: K 602 THR cc_start: 0.8549 (m) cc_final: 0.8285 (p) REVERT: K 615 VAL cc_start: 0.7679 (t) cc_final: 0.7388 (m) REVERT: K 616 ASN cc_start: 0.6593 (t0) cc_final: 0.6016 (t0) REVERT: K 644 GLN cc_start: 0.7690 (tp40) cc_final: 0.7195 (tp40) REVERT: K 649 CYS cc_start: 0.4453 (t) cc_final: 0.3996 (t) REVERT: K 705 VAL cc_start: 0.8621 (t) cc_final: 0.8381 (m) REVERT: K 776 LYS cc_start: 0.8252 (ttpt) cc_final: 0.7901 (ttmm) REVERT: K 868 GLU cc_start: 0.7149 (tp30) cc_final: 0.6933 (tp30) REVERT: K 872 GLN cc_start: 0.8032 (mt0) cc_final: 0.7585 (tt0) REVERT: K 875 SER cc_start: 0.8518 (t) cc_final: 0.7824 (p) REVERT: K 912 THR cc_start: 0.7531 (p) cc_final: 0.7317 (p) REVERT: K 929 SER cc_start: 0.8499 (m) cc_final: 0.7801 (p) REVERT: K 933 LYS cc_start: 0.8136 (mtmm) cc_final: 0.7699 (mtmm) REVERT: K 950 ASP cc_start: 0.7265 (t0) cc_final: 0.6779 (t0) REVERT: K 953 ASN cc_start: 0.7932 (m-40) cc_final: 0.7723 (m110) REVERT: K 964 LYS cc_start: 0.8626 (ttpp) cc_final: 0.8360 (ttmm) REVERT: K 1031 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6711 (mt-10) REVERT: K 1039 ARG cc_start: 0.7264 (OUTLIER) cc_final: 0.6763 (ptt90) REVERT: K 1073 LYS cc_start: 0.8395 (ttpt) cc_final: 0.8154 (ttpt) REVERT: K 1107 ARG cc_start: 0.7292 (mtm-85) cc_final: 0.6992 (mtm-85) REVERT: F 76 LYS cc_start: 0.8304 (mttt) cc_final: 0.8095 (mttt) REVERT: F 111 TYR cc_start: 0.7935 (m-80) cc_final: 0.7622 (m-80) REVERT: F 158 TYR cc_start: 0.5807 (p90) cc_final: 0.5588 (p90) REVERT: P 141 PHE cc_start: 0.6468 (p90) cc_final: 0.6013 (p90) REVERT: L 88 ASP cc_start: 0.7497 (m-30) cc_final: 0.7213 (m-30) REVERT: L 105 ILE cc_start: 0.7970 (mp) cc_final: 0.7766 (mp) REVERT: L 106 PHE cc_start: 0.7300 (m-80) cc_final: 0.6985 (m-80) REVERT: L 119 ILE cc_start: 0.8268 (mt) cc_final: 0.8020 (mt) REVERT: L 169 GLU cc_start: 0.6358 (pm20) cc_final: 0.6143 (pm20) REVERT: L 193 LYS cc_start: 0.7845 (mtmt) cc_final: 0.7472 (mtmt) REVERT: L 224 GLU cc_start: 0.7272 (mm-30) cc_final: 0.7071 (mt-10) REVERT: L 239 GLN cc_start: 0.7183 (tp40) cc_final: 0.6950 (tp40) REVERT: L 267 VAL cc_start: 0.8204 (m) cc_final: 0.7937 (p) REVERT: L 278 LYS cc_start: 0.8562 (OUTLIER) cc_final: 0.7720 (tmtp) REVERT: L 290 ASP cc_start: 0.7016 (t70) cc_final: 0.6712 (t0) REVERT: L 310 LYS cc_start: 0.8514 (ttpp) cc_final: 0.8306 (ttpt) REVERT: L 401 VAL cc_start: 0.6204 (OUTLIER) cc_final: 0.5637 (m) REVERT: L 402 ILE cc_start: 0.7170 (OUTLIER) cc_final: 0.6945 (tp) REVERT: L 533 LEU cc_start: 0.6397 (OUTLIER) cc_final: 0.6197 (tp) REVERT: L 553 THR cc_start: 0.7812 (p) cc_final: 0.6377 (m) REVERT: L 592 PHE cc_start: 0.8050 (p90) cc_final: 0.7671 (p90) REVERT: L 616 ASN cc_start: 0.5637 (t0) cc_final: 0.5209 (t0) REVERT: L 644 GLN cc_start: 0.7613 (tp40) cc_final: 0.7059 (tp40) REVERT: L 705 VAL cc_start: 0.8723 (OUTLIER) cc_final: 0.8491 (m) REVERT: L 719 THR cc_start: 0.8492 (OUTLIER) cc_final: 0.8228 (p) REVERT: L 765 ARG cc_start: 0.7281 (ttm170) cc_final: 0.6763 (ttm170) REVERT: L 776 LYS cc_start: 0.8436 (ttpt) cc_final: 0.8111 (ttpp) REVERT: L 808 ASP cc_start: 0.7294 (t0) cc_final: 0.7090 (t0) REVERT: L 855 PHE cc_start: 0.7724 (m-10) cc_final: 0.7479 (m-80) REVERT: L 868 GLU cc_start: 0.7193 (tp30) cc_final: 0.6886 (tp30) REVERT: L 872 GLN cc_start: 0.8077 (mt0) cc_final: 0.7649 (tt0) REVERT: L 875 SER cc_start: 0.8687 (t) cc_final: 0.8047 (p) REVERT: L 912 THR cc_start: 0.7948 (m) cc_final: 0.7726 (m) REVERT: L 929 SER cc_start: 0.8338 (m) cc_final: 0.8094 (p) REVERT: L 950 ASP cc_start: 0.7138 (t0) cc_final: 0.6756 (t0) REVERT: L 988 GLU cc_start: 0.7408 (tp30) cc_final: 0.7196 (tp30) REVERT: L 994 ASP cc_start: 0.7478 (m-30) cc_final: 0.7145 (m-30) REVERT: L 1017 GLU cc_start: 0.6761 (tm-30) cc_final: 0.6229 (tm-30) REVERT: L 1039 ARG cc_start: 0.6964 (OUTLIER) cc_final: 0.6213 (ptt180) REVERT: L 1047 TYR cc_start: 0.8149 (m-80) cc_final: 0.7931 (m-80) REVERT: L 1072 GLU cc_start: 0.8015 (pm20) cc_final: 0.7645 (pm20) REVERT: L 1135 ASN cc_start: 0.8267 (t0) cc_final: 0.8030 (t0) REVERT: L 1137 VAL cc_start: 0.8677 (p) cc_final: 0.8456 (t) REVERT: G 43 LYS cc_start: 0.6268 (OUTLIER) cc_final: 0.5989 (ttpm) REVERT: G 87 ARG cc_start: 0.7004 (mtm-85) cc_final: 0.6673 (mtm-85) REVERT: G 111 TYR cc_start: 0.7811 (m-80) cc_final: 0.7563 (m-80) REVERT: G 213 HIS cc_start: 0.7052 (OUTLIER) cc_final: 0.6823 (t70) REVERT: G 219 LYS cc_start: 0.7558 (OUTLIER) cc_final: 0.6876 (tmtm) REVERT: M 42 VAL cc_start: 0.8401 (t) cc_final: 0.8178 (t) REVERT: M 59 PHE cc_start: 0.8055 (m-10) cc_final: 0.7842 (m-80) REVERT: M 113 LYS cc_start: 0.7739 (mppt) cc_final: 0.7524 (mppt) REVERT: M 169 GLU cc_start: 0.6345 (pm20) cc_final: 0.5759 (pm20) REVERT: M 172 SER cc_start: 0.8374 (m) cc_final: 0.7813 (t) REVERT: M 193 LYS cc_start: 0.7928 (mtmt) cc_final: 0.7541 (mtmt) REVERT: M 278 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8293 (tptm) REVERT: M 289 VAL cc_start: 0.8670 (t) cc_final: 0.8425 (m) REVERT: M 305 SER cc_start: 0.8472 (t) cc_final: 0.8179 (p) REVERT: M 308 VAL cc_start: 0.6561 (p) cc_final: 0.5798 (t) REVERT: M 346 ARG cc_start: 0.7219 (mtt-85) cc_final: 0.6959 (mtt90) REVERT: M 401 VAL cc_start: 0.6309 (OUTLIER) cc_final: 0.5815 (m) REVERT: M 473 TYR cc_start: 0.8492 (t80) cc_final: 0.8175 (t80) REVERT: M 481 ASN cc_start: 0.6241 (t0) cc_final: 0.5744 (t0) REVERT: M 523 THR cc_start: 0.4136 (OUTLIER) cc_final: 0.3897 (m) REVERT: M 533 LEU cc_start: 0.6064 (OUTLIER) cc_final: 0.5789 (tp) REVERT: M 574 ASP cc_start: 0.7828 (p0) cc_final: 0.7591 (p0) REVERT: M 586 ASP cc_start: 0.6958 (t0) cc_final: 0.6542 (t0) REVERT: M 596 SER cc_start: 0.8666 (m) cc_final: 0.8013 (p) REVERT: M 619 GLU cc_start: 0.6624 (mt-10) cc_final: 0.6411 (mt-10) REVERT: M 764 LYS cc_start: 0.7992 (tttt) cc_final: 0.7758 (tttt) REVERT: M 776 LYS cc_start: 0.8140 (ttpt) cc_final: 0.7898 (ttpp) REVERT: M 868 GLU cc_start: 0.7282 (tp30) cc_final: 0.6825 (tp30) REVERT: M 869 MET cc_start: 0.8040 (OUTLIER) cc_final: 0.7722 (mtm) REVERT: M 928 ASN cc_start: 0.8468 (m-40) cc_final: 0.8142 (m-40) REVERT: M 933 LYS cc_start: 0.8226 (mtmm) cc_final: 0.7699 (mtmm) REVERT: M 953 ASN cc_start: 0.8055 (m-40) cc_final: 0.7799 (m110) REVERT: M 957 GLN cc_start: 0.7400 (tt0) cc_final: 0.7184 (tt0) REVERT: M 964 LYS cc_start: 0.8626 (ttpp) cc_final: 0.8347 (ttmm) REVERT: M 994 ASP cc_start: 0.7515 (m-30) cc_final: 0.7298 (m-30) REVERT: M 1017 GLU cc_start: 0.6688 (tm-30) cc_final: 0.6017 (tm-30) REVERT: M 1019 ARG cc_start: 0.7291 (ttp80) cc_final: 0.7066 (ttp80) REVERT: M 1029 MET cc_start: 0.7382 (ttm) cc_final: 0.7132 (tpp) REVERT: M 1076 THR cc_start: 0.8636 (m) cc_final: 0.8374 (t) REVERT: H 47 TRP cc_start: 0.7043 (t60) cc_final: 0.6772 (t60) REVERT: H 65 LYS cc_start: 0.8214 (mtpp) cc_final: 0.7931 (tmtt) REVERT: R 57 ILE cc_start: 0.8251 (mm) cc_final: 0.8024 (mt) outliers start: 462 outliers final: 269 residues processed: 2023 average time/residue: 0.6597 time to fit residues: 2267.7904 Evaluate side-chains 1867 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 1549 time to evaluate : 5.738 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 206 THR Chi-restraints excluded: chain B residue 281 GLU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 340 GLU Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 400 PHE Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 537 LYS Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 610 VAL Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 1018 ILE Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 49 SER Chi-restraints excluded: chain A residue 77 ASN Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 95 ASP Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 190 HIS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 47 VAL Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 205 HIS Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 317 ASN Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 340 GLU Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 385 THR Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 448 ASN Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 656 VAL Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 719 THR Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 738 CYS Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 791 THR Chi-restraints excluded: chain I residue 1039 ARG Chi-restraints excluded: chain I residue 1104 VAL Chi-restraints excluded: chain I residue 1114 ILE Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain I residue 1134 ASN Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 153 CYS Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 197 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 281 GLU Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 324 GLU Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 433 VAL Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 448 ASN Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 511 VAL Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 587 ILE Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 883 THR Chi-restraints excluded: chain J residue 1039 ARG Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1114 ILE Chi-restraints excluded: chain J residue 1129 VAL Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 49 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 237 ARG Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 310 LYS Chi-restraints excluded: chain K residue 327 VAL Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 385 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 439 ASN Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 448 ASN Chi-restraints excluded: chain K residue 458 LYS Chi-restraints excluded: chain K residue 471 GLU Chi-restraints excluded: chain K residue 481 ASN Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 528 LYS Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 610 VAL Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 656 VAL Chi-restraints excluded: chain K residue 732 THR Chi-restraints excluded: chain K residue 859 THR Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1050 MET Chi-restraints excluded: chain K residue 1076 THR Chi-restraints excluded: chain K residue 1086 LYS Chi-restraints excluded: chain K residue 1101 HIS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 52 THR Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 172 LEU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 21 THR Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 190 HIS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 128 ILE Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 281 GLU Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 385 THR Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 401 VAL Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 523 THR Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 533 LEU Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 619 GLU Chi-restraints excluded: chain L residue 641 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 719 THR Chi-restraints excluded: chain L residue 730 SER Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 791 THR Chi-restraints excluded: chain L residue 934 ILE Chi-restraints excluded: chain L residue 1039 ARG Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1101 HIS Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 57 THR Chi-restraints excluded: chain G residue 85 SER Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 205 GLN Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 21 THR Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 128 GLN Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 190 HIS Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 523 THR Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 533 LEU Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 558 LYS Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 705 VAL Chi-restraints excluded: chain M residue 709 ASN Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 736 VAL Chi-restraints excluded: chain M residue 780 GLU Chi-restraints excluded: chain M residue 869 MET Chi-restraints excluded: chain M residue 887 THR Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1050 MET Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1101 HIS Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 52 THR Chi-restraints excluded: chain H residue 85 SER Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 153 CYS Chi-restraints excluded: chain H residue 205 GLN Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 190 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 445 optimal weight: 1.9990 chunk 248 optimal weight: 2.9990 chunk 666 optimal weight: 1.9990 chunk 545 optimal weight: 5.9990 chunk 220 optimal weight: 2.9990 chunk 802 optimal weight: 4.9990 chunk 866 optimal weight: 1.9990 chunk 714 optimal weight: 7.9990 chunk 795 optimal weight: 0.9980 chunk 273 optimal weight: 0.9980 chunk 643 optimal weight: 1.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 99 ASN ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 448 ASN B 657 ASN B 901 GLN B 935 GLN ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1108 ASN ** A 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 186 GLN C 190 HIS ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 334 ASN I 448 ASN I 762 GLN ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 39 GLN D 210 ASN N 6 GLN ** N 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 30 ASN J 99 ASN J 125 ASN ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 448 ASN J1054 GLN ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 190 HIS ** K 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 437 ASN K 641 ASN K1002 GLN K1048 HIS ** F 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 101 GLN ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 65 ASN P 190 HIS ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 641 ASN L 901 GLN L 919 ASN L 935 GLN L 955 ASN L1002 GLN L1048 HIS ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 39 GLN ** G 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 65 ASN Q 190 HIS ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 658 ASN M 824 ASN ** M 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 935 GLN M 992 GLN M1002 GLN ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 184 GLN ** H 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 65 ASN R 190 HIS Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7008 moved from start: 0.3583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.090 70808 Z= 0.390 Angle : 0.699 11.463 96505 Z= 0.362 Chirality : 0.048 0.321 11087 Planarity : 0.005 0.077 12421 Dihedral : 7.471 67.142 10945 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 14.07 Ramachandran Plot: Outliers : 0.07 % Allowed : 11.19 % Favored : 88.74 % Rotamer: Outliers : 7.05 % Allowed : 15.52 % Favored : 77.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.33 (0.08), residues: 8766 helix: -0.55 (0.15), residues: 1254 sheet: -1.67 (0.11), residues: 2214 loop : -3.03 (0.07), residues: 5298 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP D 47 HIS 0.021 0.002 HIS C 190 PHE 0.028 0.002 PHE B 133 TYR 0.029 0.002 TYR K1067 ARG 0.009 0.001 ARG I 905 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2190 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 535 poor density : 1655 time to evaluate : 5.789 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: B 28 TYR cc_start: 0.7632 (m-80) cc_final: 0.7203 (m-10) REVERT: B 169 GLU cc_start: 0.7139 (pm20) cc_final: 0.6660 (pm20) REVERT: B 241 LEU cc_start: 0.8162 (tp) cc_final: 0.7872 (tp) REVERT: B 266 TYR cc_start: 0.7457 (m-80) cc_final: 0.6828 (m-80) REVERT: B 267 VAL cc_start: 0.8061 (OUTLIER) cc_final: 0.7812 (p) REVERT: B 271 GLN cc_start: 0.8122 (mt0) cc_final: 0.7815 (mt0) REVERT: B 289 VAL cc_start: 0.8422 (t) cc_final: 0.8139 (m) REVERT: B 339 ASP cc_start: 0.7264 (t0) cc_final: 0.6869 (t0) REVERT: B 346 ARG cc_start: 0.7669 (mtt90) cc_final: 0.7431 (mtt90) REVERT: B 376 THR cc_start: 0.7083 (t) cc_final: 0.6122 (p) REVERT: B 400 PHE cc_start: 0.5575 (OUTLIER) cc_final: 0.5324 (p90) REVERT: B 401 VAL cc_start: 0.6258 (OUTLIER) cc_final: 0.5485 (m) REVERT: B 424 LYS cc_start: 0.7614 (tppp) cc_final: 0.7162 (tppp) REVERT: B 495 TYR cc_start: 0.6491 (OUTLIER) cc_final: 0.5823 (p90) REVERT: B 528 LYS cc_start: 0.6300 (OUTLIER) cc_final: 0.5411 (mmtt) REVERT: B 533 LEU cc_start: 0.6120 (OUTLIER) cc_final: 0.5781 (tt) REVERT: B 572 THR cc_start: 0.7325 (t) cc_final: 0.6379 (m) REVERT: B 586 ASP cc_start: 0.6657 (t0) cc_final: 0.6374 (t0) REVERT: B 602 THR cc_start: 0.8190 (m) cc_final: 0.7959 (p) REVERT: B 732 THR cc_start: 0.8934 (OUTLIER) cc_final: 0.8681 (p) REVERT: B 754 LEU cc_start: 0.7684 (mt) cc_final: 0.7440 (mt) REVERT: B 764 LYS cc_start: 0.8246 (tttt) cc_final: 0.7883 (ttmm) REVERT: B 776 LYS cc_start: 0.8202 (ttpt) cc_final: 0.7825 (ttpt) REVERT: B 864 LEU cc_start: 0.8344 (tp) cc_final: 0.8117 (tt) REVERT: B 869 MET cc_start: 0.8290 (mtp) cc_final: 0.8033 (mtp) REVERT: B 872 GLN cc_start: 0.8223 (tt0) cc_final: 0.7943 (tt0) REVERT: B 875 SER cc_start: 0.8616 (t) cc_final: 0.7938 (p) REVERT: B 902 MET cc_start: 0.8319 (tpp) cc_final: 0.7645 (tpp) REVERT: B 960 ASN cc_start: 0.7816 (t0) cc_final: 0.7445 (t0) REVERT: B 1019 ARG cc_start: 0.6942 (tpt170) cc_final: 0.6554 (tpt170) REVERT: B 1039 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.7372 (ptt180) REVERT: B 1042 PHE cc_start: 0.5780 (OUTLIER) cc_final: 0.5374 (m-80) REVERT: B 1051 SER cc_start: 0.8198 (t) cc_final: 0.7757 (p) REVERT: B 1073 LYS cc_start: 0.8330 (ttpt) cc_final: 0.7919 (mtpp) REVERT: B 1084 ASP cc_start: 0.7767 (m-30) cc_final: 0.7384 (m-30) REVERT: A 85 SER cc_start: 0.6923 (t) cc_final: 0.6490 (p) REVERT: I 28 TYR cc_start: 0.7624 (m-10) cc_final: 0.7150 (m-10) REVERT: I 92 PHE cc_start: 0.7777 (t80) cc_final: 0.7399 (t80) REVERT: I 132 GLU cc_start: 0.7652 (tt0) cc_final: 0.7338 (tt0) REVERT: I 138 ASP cc_start: 0.7711 (t0) cc_final: 0.7502 (m-30) REVERT: I 169 GLU cc_start: 0.6841 (pm20) cc_final: 0.6491 (pm20) REVERT: I 241 LEU cc_start: 0.7786 (tp) cc_final: 0.7505 (tp) REVERT: I 267 VAL cc_start: 0.8319 (OUTLIER) cc_final: 0.8012 (p) REVERT: I 278 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8229 (tmtp) REVERT: I 303 LEU cc_start: 0.8279 (tp) cc_final: 0.8058 (tt) REVERT: I 314 GLN cc_start: 0.7307 (mp10) cc_final: 0.7036 (mp10) REVERT: I 317 ASN cc_start: 0.7376 (m-40) cc_final: 0.7084 (m-40) REVERT: I 339 ASP cc_start: 0.7092 (t0) cc_final: 0.6740 (t0) REVERT: I 340 GLU cc_start: 0.7182 (OUTLIER) cc_final: 0.6935 (pm20) REVERT: I 400 PHE cc_start: 0.5710 (OUTLIER) cc_final: 0.5345 (p90) REVERT: I 401 VAL cc_start: 0.6368 (OUTLIER) cc_final: 0.5621 (m) REVERT: I 493 ARG cc_start: 0.4096 (tmt-80) cc_final: 0.3468 (tmt-80) REVERT: I 517 LEU cc_start: 0.7773 (OUTLIER) cc_final: 0.7465 (tp) REVERT: I 533 LEU cc_start: 0.6357 (OUTLIER) cc_final: 0.6070 (tt) REVERT: I 544 ASN cc_start: 0.7766 (t0) cc_final: 0.7464 (t0) REVERT: I 549 THR cc_start: 0.8348 (m) cc_final: 0.8117 (p) REVERT: I 584 ILE cc_start: 0.7741 (mm) cc_final: 0.7475 (mm) REVERT: I 602 THR cc_start: 0.8110 (m) cc_final: 0.7681 (p) REVERT: I 698 SER cc_start: 0.8516 (t) cc_final: 0.8096 (p) REVERT: I 710 ASN cc_start: 0.7881 (p0) cc_final: 0.7537 (p0) REVERT: I 719 THR cc_start: 0.8237 (OUTLIER) cc_final: 0.7992 (p) REVERT: I 725 GLU cc_start: 0.6680 (tt0) cc_final: 0.6447 (tt0) REVERT: I 764 LYS cc_start: 0.8095 (tttt) cc_final: 0.7793 (mtpt) REVERT: I 776 LYS cc_start: 0.8229 (ttpt) cc_final: 0.7851 (ttpt) REVERT: I 779 GLN cc_start: 0.7650 (tt0) cc_final: 0.7388 (tt0) REVERT: I 816 SER cc_start: 0.8023 (m) cc_final: 0.7669 (t) REVERT: I 823 PHE cc_start: 0.7602 (m-80) cc_final: 0.7343 (m-10) REVERT: I 933 LYS cc_start: 0.8444 (mtmm) cc_final: 0.8170 (mtmm) REVERT: I 950 ASP cc_start: 0.7187 (t0) cc_final: 0.6756 (t0) REVERT: I 960 ASN cc_start: 0.7997 (t0) cc_final: 0.7753 (t0) REVERT: I 994 ASP cc_start: 0.7805 (m-30) cc_final: 0.7169 (t0) REVERT: I 1031 GLU cc_start: 0.7287 (mt-10) cc_final: 0.6973 (mt-10) REVERT: I 1039 ARG cc_start: 0.7406 (OUTLIER) cc_final: 0.6765 (ppt170) REVERT: I 1073 LYS cc_start: 0.8367 (ttpt) cc_final: 0.8096 (ttmm) REVERT: I 1107 ARG cc_start: 0.7195 (mtt90) cc_final: 0.6956 (mtt90) REVERT: I 1116 THR cc_start: 0.8478 (p) cc_final: 0.8271 (t) REVERT: I 1129 VAL cc_start: 0.8675 (OUTLIER) cc_final: 0.8447 (m) REVERT: D 55 SER cc_start: 0.6604 (OUTLIER) cc_final: 0.6312 (t) REVERT: D 77 ASN cc_start: 0.7782 (OUTLIER) cc_final: 0.7383 (t0) REVERT: D 85 SER cc_start: 0.6782 (t) cc_final: 0.6387 (p) REVERT: D 212 ASN cc_start: 0.5936 (m-40) cc_final: 0.5702 (m-40) REVERT: D 213 HIS cc_start: 0.7330 (OUTLIER) cc_final: 0.7085 (t70) REVERT: N 45 LEU cc_start: 0.8535 (OUTLIER) cc_final: 0.8020 (mt) REVERT: N 71 THR cc_start: 0.7349 (p) cc_final: 0.6747 (t) REVERT: J 34 ARG cc_start: 0.8508 (ttm-80) cc_final: 0.8159 (ttm-80) REVERT: J 81 ASN cc_start: 0.8067 (m-40) cc_final: 0.7846 (m-40) REVERT: J 106 PHE cc_start: 0.7640 (m-80) cc_final: 0.7062 (m-80) REVERT: J 132 GLU cc_start: 0.7664 (tt0) cc_final: 0.7304 (tp30) REVERT: J 138 ASP cc_start: 0.7952 (t0) cc_final: 0.7673 (t0) REVERT: J 167 THR cc_start: 0.7320 (OUTLIER) cc_final: 0.6983 (m) REVERT: J 168 PHE cc_start: 0.7949 (t80) cc_final: 0.7475 (t80) REVERT: J 169 GLU cc_start: 0.6978 (pm20) cc_final: 0.6430 (pm20) REVERT: J 241 LEU cc_start: 0.7725 (tp) cc_final: 0.7464 (tp) REVERT: J 284 THR cc_start: 0.7805 (t) cc_final: 0.7540 (p) REVERT: J 308 VAL cc_start: 0.7907 (p) cc_final: 0.7141 (t) REVERT: J 340 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: J 401 VAL cc_start: 0.6467 (OUTLIER) cc_final: 0.5970 (m) REVERT: J 453 TYR cc_start: 0.6316 (t80) cc_final: 0.6012 (t80) REVERT: J 517 LEU cc_start: 0.7720 (tm) cc_final: 0.7396 (pp) REVERT: J 533 LEU cc_start: 0.5991 (OUTLIER) cc_final: 0.5590 (tt) REVERT: J 588 THR cc_start: 0.8764 (OUTLIER) cc_final: 0.8431 (p) REVERT: J 602 THR cc_start: 0.8273 (m) cc_final: 0.7769 (p) REVERT: J 710 ASN cc_start: 0.7535 (p0) cc_final: 0.7249 (p0) REVERT: J 737 ASP cc_start: 0.6599 (t0) cc_final: 0.6385 (t70) REVERT: J 754 LEU cc_start: 0.7919 (mt) cc_final: 0.7608 (mt) REVERT: J 764 LYS cc_start: 0.8118 (tttt) cc_final: 0.7814 (ttmm) REVERT: J 765 ARG cc_start: 0.7256 (ttm170) cc_final: 0.6891 (ttm-80) REVERT: J 776 LYS cc_start: 0.8020 (ttpt) cc_final: 0.7758 (ttpt) REVERT: J 856 LYS cc_start: 0.8101 (mmtp) cc_final: 0.7725 (mmtp) REVERT: J 868 GLU cc_start: 0.7115 (tp30) cc_final: 0.6790 (tp30) REVERT: J 907 ASN cc_start: 0.8162 (t0) cc_final: 0.7762 (t0) REVERT: J 921 LYS cc_start: 0.8256 (mmmt) cc_final: 0.7896 (mmmt) REVERT: J 933 LYS cc_start: 0.8416 (mtpp) cc_final: 0.8120 (mtpp) REVERT: J 964 LYS cc_start: 0.8498 (ttpt) cc_final: 0.8190 (ttpp) REVERT: J 994 ASP cc_start: 0.7753 (m-30) cc_final: 0.6974 (t0) REVERT: J 1017 GLU cc_start: 0.6846 (tm-30) cc_final: 0.6489 (tm-30) REVERT: J 1019 ARG cc_start: 0.7198 (tpt170) cc_final: 0.6817 (tpt170) REVERT: J 1039 ARG cc_start: 0.7803 (OUTLIER) cc_final: 0.7357 (ptt90) REVERT: J 1073 LYS cc_start: 0.8369 (ttmt) cc_final: 0.7828 (mtpp) REVERT: J 1091 ARG cc_start: 0.8035 (ttm-80) cc_final: 0.7825 (ttm170) REVERT: J 1125 ASN cc_start: 0.7693 (p0) cc_final: 0.7437 (p0) REVERT: J 1129 VAL cc_start: 0.8674 (OUTLIER) cc_final: 0.8439 (m) REVERT: E 76 LYS cc_start: 0.8659 (mmtt) cc_final: 0.8281 (mmtt) REVERT: E 77 ASN cc_start: 0.7660 (OUTLIER) cc_final: 0.7352 (t0) REVERT: E 85 SER cc_start: 0.6797 (t) cc_final: 0.6342 (p) REVERT: O 71 THR cc_start: 0.7650 (p) cc_final: 0.7187 (t) REVERT: K 113 LYS cc_start: 0.7997 (mppt) cc_final: 0.7787 (mppt) REVERT: K 189 GLU cc_start: 0.6451 (OUTLIER) cc_final: 0.6135 (pm20) REVERT: K 193 LYS cc_start: 0.7839 (mtmt) cc_final: 0.7584 (mtpt) REVERT: K 267 VAL cc_start: 0.8087 (m) cc_final: 0.7847 (p) REVERT: K 278 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8037 (tmtp) REVERT: K 290 ASP cc_start: 0.7231 (t0) cc_final: 0.6967 (t0) REVERT: K 340 GLU cc_start: 0.7378 (OUTLIER) cc_final: 0.7089 (pm20) REVERT: K 386 LYS cc_start: 0.8748 (tmmt) cc_final: 0.8420 (pttm) REVERT: K 401 VAL cc_start: 0.5992 (OUTLIER) cc_final: 0.5401 (m) REVERT: K 444 LYS cc_start: 0.5213 (OUTLIER) cc_final: 0.4861 (tptm) REVERT: K 465 GLU cc_start: 0.6578 (mt-10) cc_final: 0.6313 (mt-10) REVERT: K 602 THR cc_start: 0.8617 (m) cc_final: 0.8340 (p) REVERT: K 615 VAL cc_start: 0.7846 (t) cc_final: 0.7600 (m) REVERT: K 776 LYS cc_start: 0.8253 (ttpt) cc_final: 0.7879 (ttmm) REVERT: K 868 GLU cc_start: 0.7196 (tp30) cc_final: 0.6955 (tp30) REVERT: K 872 GLN cc_start: 0.8038 (mt0) cc_final: 0.7715 (tt0) REVERT: K 875 SER cc_start: 0.8539 (t) cc_final: 0.7975 (p) REVERT: K 912 THR cc_start: 0.7601 (p) cc_final: 0.7363 (p) REVERT: K 933 LYS cc_start: 0.8169 (mtmm) cc_final: 0.7832 (mtmm) REVERT: K 1031 GLU cc_start: 0.7211 (mt-10) cc_final: 0.6729 (mt-10) REVERT: K 1039 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7495 (ptt90) REVERT: K 1107 ARG cc_start: 0.7226 (mtm-85) cc_final: 0.6395 (mtm-85) REVERT: F 18 LEU cc_start: 0.5998 (OUTLIER) cc_final: 0.5770 (pp) REVERT: F 29 PHE cc_start: 0.7555 (OUTLIER) cc_final: 0.7267 (m-80) REVERT: F 65 LYS cc_start: 0.8320 (mtpp) cc_final: 0.7880 (tmtt) REVERT: F 76 LYS cc_start: 0.8355 (mttt) cc_final: 0.8120 (mttt) REVERT: F 111 TYR cc_start: 0.7835 (m-80) cc_final: 0.7322 (m-80) REVERT: F 153 CYS cc_start: 0.1875 (OUTLIER) cc_final: 0.0986 (t) REVERT: F 219 LYS cc_start: 0.6623 (OUTLIER) cc_final: 0.6050 (tmtm) REVERT: P 141 PHE cc_start: 0.6792 (p90) cc_final: 0.6447 (p90) REVERT: L 106 PHE cc_start: 0.7371 (m-80) cc_final: 0.7096 (m-10) REVERT: L 120 VAL cc_start: 0.8744 (t) cc_final: 0.8415 (p) REVERT: L 190 PHE cc_start: 0.7453 (m-80) cc_final: 0.7222 (m-80) REVERT: L 267 VAL cc_start: 0.8230 (OUTLIER) cc_final: 0.7991 (p) REVERT: L 278 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.7670 (tmtp) REVERT: L 386 LYS cc_start: 0.8665 (tmmt) cc_final: 0.8328 (ttpp) REVERT: L 401 VAL cc_start: 0.6375 (OUTLIER) cc_final: 0.5939 (m) REVERT: L 481 ASN cc_start: 0.6429 (t0) cc_final: 0.5990 (t0) REVERT: L 606 ASN cc_start: 0.8719 (OUTLIER) cc_final: 0.8360 (t0) REVERT: L 644 GLN cc_start: 0.7971 (tp40) cc_final: 0.7387 (tp40) REVERT: L 761 THR cc_start: 0.8199 (m) cc_final: 0.7935 (t) REVERT: L 776 LYS cc_start: 0.8451 (ttpt) cc_final: 0.8114 (ttpp) REVERT: L 808 ASP cc_start: 0.7491 (t0) cc_final: 0.7198 (t0) REVERT: L 855 PHE cc_start: 0.7874 (m-10) cc_final: 0.7516 (m-80) REVERT: L 868 GLU cc_start: 0.7263 (tp30) cc_final: 0.6966 (tp30) REVERT: L 872 GLN cc_start: 0.8151 (mt0) cc_final: 0.7797 (tt0) REVERT: L 875 SER cc_start: 0.8720 (t) cc_final: 0.8124 (p) REVERT: L 912 THR cc_start: 0.7945 (m) cc_final: 0.7729 (m) REVERT: L 950 ASP cc_start: 0.7376 (t0) cc_final: 0.6809 (t0) REVERT: L 988 GLU cc_start: 0.7406 (tp30) cc_final: 0.7044 (tp30) REVERT: L 1017 GLU cc_start: 0.6735 (tm-30) cc_final: 0.6233 (tm-30) REVERT: L 1039 ARG cc_start: 0.7549 (OUTLIER) cc_final: 0.6868 (ptt180) REVERT: L 1072 GLU cc_start: 0.8125 (pm20) cc_final: 0.7865 (pm20) REVERT: L 1135 ASN cc_start: 0.8257 (t0) cc_final: 0.7987 (t0) REVERT: G 43 LYS cc_start: 0.6364 (OUTLIER) cc_final: 0.6073 (ttpm) REVERT: G 65 LYS cc_start: 0.8288 (mtpp) cc_final: 0.8066 (tmtt) REVERT: G 111 TYR cc_start: 0.7848 (m-80) cc_final: 0.7338 (m-80) REVERT: G 213 HIS cc_start: 0.7329 (OUTLIER) cc_final: 0.6940 (t70) REVERT: G 219 LYS cc_start: 0.7555 (OUTLIER) cc_final: 0.6822 (tmtm) REVERT: Q 128 GLN cc_start: 0.7510 (OUTLIER) cc_final: 0.7132 (pm20) REVERT: M 56 LEU cc_start: 0.8777 (tp) cc_final: 0.8508 (tt) REVERT: M 120 VAL cc_start: 0.8785 (t) cc_final: 0.8411 (p) REVERT: M 169 GLU cc_start: 0.6900 (pm20) cc_final: 0.6387 (pm20) REVERT: M 189 GLU cc_start: 0.6709 (OUTLIER) cc_final: 0.6224 (pm20) REVERT: M 193 LYS cc_start: 0.7950 (mtmt) cc_final: 0.7609 (mtpt) REVERT: M 204 LYS cc_start: 0.8035 (tptm) cc_final: 0.7152 (tptp) REVERT: M 278 LYS cc_start: 0.8513 (OUTLIER) cc_final: 0.8302 (tptm) REVERT: M 289 VAL cc_start: 0.8751 (t) cc_final: 0.8545 (m) REVERT: M 290 ASP cc_start: 0.7104 (t70) cc_final: 0.6732 (t0) REVERT: M 317 ASN cc_start: 0.7784 (m110) cc_final: 0.7584 (m-40) REVERT: M 377 PHE cc_start: 0.6733 (OUTLIER) cc_final: 0.6296 (t80) REVERT: M 401 VAL cc_start: 0.6281 (OUTLIER) cc_final: 0.5741 (m) REVERT: M 462 LYS cc_start: 0.7678 (tppt) cc_final: 0.7050 (mmmt) REVERT: M 465 GLU cc_start: 0.6888 (mt-10) cc_final: 0.6680 (mt-10) REVERT: M 533 LEU cc_start: 0.6817 (tt) cc_final: 0.6466 (tt) REVERT: M 586 ASP cc_start: 0.6852 (t0) cc_final: 0.6427 (t0) REVERT: M 591 SER cc_start: 0.8313 (t) cc_final: 0.7884 (m) REVERT: M 596 SER cc_start: 0.8659 (m) cc_final: 0.8115 (p) REVERT: M 619 GLU cc_start: 0.7033 (mt-10) cc_final: 0.6461 (mt-10) REVERT: M 705 VAL cc_start: 0.8796 (OUTLIER) cc_final: 0.8582 (m) REVERT: M 739 THR cc_start: 0.7993 (p) cc_final: 0.7778 (m) REVERT: M 764 LYS cc_start: 0.8046 (tttt) cc_final: 0.7784 (tttt) REVERT: M 776 LYS cc_start: 0.8138 (ttpt) cc_final: 0.7876 (ttpp) REVERT: M 868 GLU cc_start: 0.7266 (tp30) cc_final: 0.6833 (tp30) REVERT: M 869 MET cc_start: 0.8102 (OUTLIER) cc_final: 0.7815 (mtm) REVERT: M 928 ASN cc_start: 0.8429 (m-40) cc_final: 0.8074 (m110) REVERT: M 933 LYS cc_start: 0.8253 (mtmm) cc_final: 0.7800 (mtmm) REVERT: M 953 ASN cc_start: 0.8039 (m-40) cc_final: 0.7798 (m110) REVERT: M 957 GLN cc_start: 0.7373 (tt0) cc_final: 0.7148 (tt0) REVERT: M 964 LYS cc_start: 0.8644 (ttpp) cc_final: 0.8431 (ttmm) REVERT: M 968 SER cc_start: 0.8139 (m) cc_final: 0.7893 (t) REVERT: M 976 VAL cc_start: 0.8409 (t) cc_final: 0.8057 (m) REVERT: M 994 ASP cc_start: 0.7526 (m-30) cc_final: 0.6821 (t0) REVERT: M 1002 GLN cc_start: 0.7231 (OUTLIER) cc_final: 0.6762 (tt0) REVERT: M 1017 GLU cc_start: 0.6710 (tm-30) cc_final: 0.6085 (tm-30) REVERT: M 1039 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.6660 (ptt-90) REVERT: M 1076 THR cc_start: 0.8703 (m) cc_final: 0.8471 (t) REVERT: H 29 PHE cc_start: 0.7688 (OUTLIER) cc_final: 0.7487 (m-80) REVERT: H 65 LYS cc_start: 0.8299 (mtpp) cc_final: 0.7969 (tmtt) REVERT: H 121 LEU cc_start: 0.6272 (OUTLIER) cc_final: 0.6048 (tt) outliers start: 535 outliers final: 341 residues processed: 1999 average time/residue: 0.6536 time to fit residues: 2230.7047 Evaluate side-chains 1960 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 1559 time to evaluate : 5.757 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 116 SER Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 281 GLU Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 400 PHE Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 595 VAL Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1042 PHE Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1117 THR Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 77 ASN Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 111 TYR Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 205 HIS Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 216 LEU Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 340 GLU Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 376 THR Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 433 VAL Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 533 LEU Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 641 ASN Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 719 THR Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 738 CYS Chi-restraints excluded: chain I residue 791 THR Chi-restraints excluded: chain I residue 1002 GLN Chi-restraints excluded: chain I residue 1014 ARG Chi-restraints excluded: chain I residue 1039 ARG Chi-restraints excluded: chain I residue 1042 PHE Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1104 VAL Chi-restraints excluded: chain I residue 1117 THR Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain I residue 1134 ASN Chi-restraints excluded: chain D residue 39 GLN Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 130 LYS Chi-restraints excluded: chain D residue 153 CYS Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 95 ASP Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 196 GLN Chi-restraints excluded: chain N residue 197 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 167 THR Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 281 GLU Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 433 VAL Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 511 VAL Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 549 THR Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 587 ILE Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 619 GLU Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 761 THR Chi-restraints excluded: chain J residue 791 THR Chi-restraints excluded: chain J residue 878 LEU Chi-restraints excluded: chain J residue 1039 ARG Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1104 VAL Chi-restraints excluded: chain J residue 1116 THR Chi-restraints excluded: chain J residue 1120 THR Chi-restraints excluded: chain J residue 1129 VAL Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 49 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 190 HIS Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 200 GLU Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 189 GLU Chi-restraints excluded: chain K residue 208 ILE Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 287 ASP Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 327 VAL Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 385 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 388 ASN Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 458 LYS Chi-restraints excluded: chain K residue 471 GLU Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 523 THR Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 610 VAL Chi-restraints excluded: chain K residue 656 VAL Chi-restraints excluded: chain K residue 708 SER Chi-restraints excluded: chain K residue 719 THR Chi-restraints excluded: chain K residue 732 THR Chi-restraints excluded: chain K residue 747 THR Chi-restraints excluded: chain K residue 790 LYS Chi-restraints excluded: chain K residue 791 THR Chi-restraints excluded: chain K residue 859 THR Chi-restraints excluded: chain K residue 874 THR Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 935 GLN Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1050 MET Chi-restraints excluded: chain K residue 1101 HIS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain K residue 1137 VAL Chi-restraints excluded: chain F residue 2 VAL Chi-restraints excluded: chain F residue 18 LEU Chi-restraints excluded: chain F residue 29 PHE Chi-restraints excluded: chain F residue 52 THR Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 153 CYS Chi-restraints excluded: chain F residue 172 LEU Chi-restraints excluded: chain F residue 205 GLN Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 21 THR Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 128 ILE Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 281 GLU Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 308 VAL Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 361 CYS Chi-restraints excluded: chain L residue 370 ASN Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 388 ASN Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 401 VAL Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 488 CYS Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 523 THR Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 551 VAL Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 606 ASN Chi-restraints excluded: chain L residue 619 GLU Chi-restraints excluded: chain L residue 723 THR Chi-restraints excluded: chain L residue 730 SER Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 791 THR Chi-restraints excluded: chain L residue 878 LEU Chi-restraints excluded: chain L residue 923 ILE Chi-restraints excluded: chain L residue 935 GLN Chi-restraints excluded: chain L residue 1039 ARG Chi-restraints excluded: chain L residue 1042 PHE Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1101 HIS Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 85 SER Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 205 GLN Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 128 GLN Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain Q residue 211 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 51 THR Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 166 CYS Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain M residue 177 MET Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 206 THR Chi-restraints excluded: chain M residue 216 LEU Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 267 VAL Chi-restraints excluded: chain M residue 271 GLN Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 281 GLU Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 360 ASN Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 377 PHE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 388 ASN Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 537 LYS Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 656 VAL Chi-restraints excluded: chain M residue 705 VAL Chi-restraints excluded: chain M residue 708 SER Chi-restraints excluded: chain M residue 709 ASN Chi-restraints excluded: chain M residue 719 THR Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 736 VAL Chi-restraints excluded: chain M residue 787 GLN Chi-restraints excluded: chain M residue 791 THR Chi-restraints excluded: chain M residue 869 MET Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 887 THR Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1002 GLN Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1050 MET Chi-restraints excluded: chain M residue 1101 HIS Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain M residue 1137 VAL Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 7 SER Chi-restraints excluded: chain H residue 29 PHE Chi-restraints excluded: chain H residue 52 THR Chi-restraints excluded: chain H residue 85 SER Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 205 GLN Chi-restraints excluded: chain R residue 21 THR Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Chi-restraints excluded: chain R residue 211 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 792 optimal weight: 1.9990 chunk 603 optimal weight: 0.7980 chunk 416 optimal weight: 2.9990 chunk 88 optimal weight: 0.6980 chunk 382 optimal weight: 2.9990 chunk 538 optimal weight: 0.5980 chunk 805 optimal weight: 0.0970 chunk 852 optimal weight: 5.9990 chunk 420 optimal weight: 0.3980 chunk 763 optimal weight: 0.9980 chunk 229 optimal weight: 1.9990 overall best weight: 0.5178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 334 ASN B 360 ASN B 448 ASN B 657 ASN B 935 GLN ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 39 GLN C 37 GLN I 121 ASN ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 334 ASN I 784 GLN ** I 928 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 960 ASN ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 39 GLN N 190 HIS ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 334 ASN J 957 GLN ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 210 ASN O 190 HIS ** K 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 239 GLN K 439 ASN K 448 ASN K 563 GLN ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 39 GLN F 205 GLN L 239 GLN L 314 GLN ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 613 GLN ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 184 GLN G 205 GLN ** Q 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 658 ASN M 935 GLN M 960 ASN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1054 GLN ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 39 GLN H 77 ASN H 205 GLN ** R 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6957 moved from start: 0.3794 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 70808 Z= 0.198 Angle : 0.611 10.725 96505 Z= 0.312 Chirality : 0.045 0.283 11087 Planarity : 0.005 0.062 12421 Dihedral : 7.012 67.633 10920 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.07 % Allowed : 10.13 % Favored : 89.80 % Rotamer: Outliers : 5.96 % Allowed : 18.66 % Favored : 75.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -2.93 (0.08), residues: 8766 helix: -0.02 (0.15), residues: 1254 sheet: -1.40 (0.11), residues: 2148 loop : -2.81 (0.08), residues: 5364 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP D 47 HIS 0.011 0.001 HIS O 190 PHE 0.039 0.002 PHE K 133 TYR 0.027 0.001 TYR K 453 ARG 0.007 0.000 ARG L 188 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2055 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 452 poor density : 1603 time to evaluate : 7.334 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: B 28 TYR cc_start: 0.7614 (m-80) cc_final: 0.7227 (m-10) REVERT: B 138 ASP cc_start: 0.7604 (t0) cc_final: 0.7223 (t0) REVERT: B 167 THR cc_start: 0.7232 (OUTLIER) cc_final: 0.6904 (m) REVERT: B 169 GLU cc_start: 0.6902 (pm20) cc_final: 0.6342 (pm20) REVERT: B 241 LEU cc_start: 0.8143 (tp) cc_final: 0.7898 (tp) REVERT: B 266 TYR cc_start: 0.7431 (m-80) cc_final: 0.6844 (m-80) REVERT: B 267 VAL cc_start: 0.8077 (OUTLIER) cc_final: 0.7818 (p) REVERT: B 271 GLN cc_start: 0.8113 (mt0) cc_final: 0.7800 (mt0) REVERT: B 339 ASP cc_start: 0.7303 (t0) cc_final: 0.7039 (t0) REVERT: B 346 ARG cc_start: 0.7645 (mtt90) cc_final: 0.7428 (mtt90) REVERT: B 376 THR cc_start: 0.6862 (t) cc_final: 0.5973 (p) REVERT: B 378 LYS cc_start: 0.7791 (tptm) cc_final: 0.7480 (tptm) REVERT: B 400 PHE cc_start: 0.5577 (OUTLIER) cc_final: 0.5326 (p90) REVERT: B 401 VAL cc_start: 0.6200 (OUTLIER) cc_final: 0.5436 (m) REVERT: B 424 LYS cc_start: 0.7600 (tppp) cc_final: 0.7176 (tppp) REVERT: B 495 TYR cc_start: 0.6150 (OUTLIER) cc_final: 0.5750 (p90) REVERT: B 533 LEU cc_start: 0.6077 (OUTLIER) cc_final: 0.5779 (tt) REVERT: B 559 PHE cc_start: 0.8523 (m-10) cc_final: 0.8267 (m-10) REVERT: B 572 THR cc_start: 0.7281 (t) cc_final: 0.6313 (m) REVERT: B 586 ASP cc_start: 0.6659 (t0) cc_final: 0.6352 (t0) REVERT: B 588 THR cc_start: 0.8642 (OUTLIER) cc_final: 0.8142 (p) REVERT: B 602 THR cc_start: 0.8183 (m) cc_final: 0.7955 (p) REVERT: B 732 THR cc_start: 0.8934 (OUTLIER) cc_final: 0.8666 (p) REVERT: B 754 LEU cc_start: 0.7649 (mt) cc_final: 0.7404 (mt) REVERT: B 764 LYS cc_start: 0.8203 (tttt) cc_final: 0.7815 (ttmm) REVERT: B 775 ASP cc_start: 0.7508 (m-30) cc_final: 0.7306 (t0) REVERT: B 776 LYS cc_start: 0.8174 (ttpt) cc_final: 0.7829 (ttpt) REVERT: B 864 LEU cc_start: 0.8215 (tp) cc_final: 0.7996 (tt) REVERT: B 869 MET cc_start: 0.8256 (mtp) cc_final: 0.7957 (mtp) REVERT: B 872 GLN cc_start: 0.8237 (tt0) cc_final: 0.7956 (tt0) REVERT: B 875 SER cc_start: 0.8614 (t) cc_final: 0.7937 (p) REVERT: B 904 TYR cc_start: 0.7730 (m-10) cc_final: 0.7496 (m-10) REVERT: B 949 GLN cc_start: 0.7798 (mm-40) cc_final: 0.7296 (mm-40) REVERT: B 960 ASN cc_start: 0.7731 (t0) cc_final: 0.7359 (t0) REVERT: B 1031 GLU cc_start: 0.7278 (mt-10) cc_final: 0.7054 (mt-10) REVERT: B 1039 ARG cc_start: 0.7739 (OUTLIER) cc_final: 0.7294 (ptt90) REVERT: B 1051 SER cc_start: 0.8177 (t) cc_final: 0.7757 (p) REVERT: B 1073 LYS cc_start: 0.8218 (ttpt) cc_final: 0.7956 (mtpp) REVERT: B 1084 ASP cc_start: 0.7638 (m-30) cc_final: 0.7259 (m-30) REVERT: B 1125 ASN cc_start: 0.7584 (p0) cc_final: 0.7215 (p0) REVERT: A 85 SER cc_start: 0.6849 (t) cc_final: 0.6452 (m) REVERT: C 72 LEU cc_start: 0.8041 (tt) cc_final: 0.7619 (tt) REVERT: I 28 TYR cc_start: 0.7656 (m-10) cc_final: 0.7187 (m-10) REVERT: I 132 GLU cc_start: 0.7610 (tt0) cc_final: 0.7241 (tt0) REVERT: I 169 GLU cc_start: 0.6710 (pm20) cc_final: 0.6345 (pm20) REVERT: I 241 LEU cc_start: 0.7778 (tp) cc_final: 0.7537 (tp) REVERT: I 267 VAL cc_start: 0.8339 (OUTLIER) cc_final: 0.8056 (p) REVERT: I 278 LYS cc_start: 0.8789 (OUTLIER) cc_final: 0.8160 (tmtp) REVERT: I 317 ASN cc_start: 0.7315 (m-40) cc_final: 0.7024 (m-40) REVERT: I 340 GLU cc_start: 0.7217 (OUTLIER) cc_final: 0.6923 (pm20) REVERT: I 400 PHE cc_start: 0.5727 (OUTLIER) cc_final: 0.5405 (p90) REVERT: I 401 VAL cc_start: 0.6250 (OUTLIER) cc_final: 0.5629 (m) REVERT: I 517 LEU cc_start: 0.7632 (OUTLIER) cc_final: 0.7312 (tp) REVERT: I 544 ASN cc_start: 0.7632 (t0) cc_final: 0.7279 (t0) REVERT: I 602 THR cc_start: 0.8102 (m) cc_final: 0.7664 (p) REVERT: I 698 SER cc_start: 0.8490 (t) cc_final: 0.8078 (p) REVERT: I 710 ASN cc_start: 0.7811 (p0) cc_final: 0.7459 (p0) REVERT: I 725 GLU cc_start: 0.6703 (tt0) cc_final: 0.6482 (tt0) REVERT: I 764 LYS cc_start: 0.7925 (tttt) cc_final: 0.7615 (mtpt) REVERT: I 776 LYS cc_start: 0.8228 (ttpt) cc_final: 0.7844 (ttpt) REVERT: I 779 GLN cc_start: 0.7489 (tt0) cc_final: 0.7248 (tt0) REVERT: I 795 LYS cc_start: 0.8490 (mmtm) cc_final: 0.8224 (mmtm) REVERT: I 816 SER cc_start: 0.7931 (m) cc_final: 0.7543 (t) REVERT: I 823 PHE cc_start: 0.7609 (m-80) cc_final: 0.7373 (m-10) REVERT: I 950 ASP cc_start: 0.7114 (t0) cc_final: 0.6655 (t0) REVERT: I 960 ASN cc_start: 0.7927 (t0) cc_final: 0.7708 (t0) REVERT: I 1017 GLU cc_start: 0.6916 (tm-30) cc_final: 0.6501 (tm-30) REVERT: I 1031 GLU cc_start: 0.7284 (mt-10) cc_final: 0.7070 (mt-10) REVERT: I 1039 ARG cc_start: 0.7403 (OUTLIER) cc_final: 0.7051 (ptt180) REVERT: I 1081 ILE cc_start: 0.8354 (OUTLIER) cc_final: 0.7962 (mt) REVERT: I 1107 ARG cc_start: 0.7117 (mtt90) cc_final: 0.6914 (mtt90) REVERT: I 1129 VAL cc_start: 0.8657 (OUTLIER) cc_final: 0.8442 (m) REVERT: D 55 SER cc_start: 0.6445 (m) cc_final: 0.6180 (t) REVERT: D 77 ASN cc_start: 0.7727 (OUTLIER) cc_final: 0.7296 (t0) REVERT: D 85 SER cc_start: 0.6594 (t) cc_final: 0.6256 (p) REVERT: D 113 PHE cc_start: 0.6060 (m-10) cc_final: 0.5562 (m-80) REVERT: D 212 ASN cc_start: 0.5899 (m-40) cc_final: 0.5657 (m-40) REVERT: D 213 HIS cc_start: 0.7172 (OUTLIER) cc_final: 0.6876 (t70) REVERT: N 45 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.7979 (mt) REVERT: N 71 THR cc_start: 0.7337 (p) cc_final: 0.6825 (t) REVERT: N 196 GLN cc_start: 0.6812 (OUTLIER) cc_final: 0.6510 (pp30) REVERT: J 106 PHE cc_start: 0.7608 (m-80) cc_final: 0.7011 (m-80) REVERT: J 132 GLU cc_start: 0.7592 (tt0) cc_final: 0.7204 (tt0) REVERT: J 138 ASP cc_start: 0.7866 (t0) cc_final: 0.7569 (t0) REVERT: J 168 PHE cc_start: 0.7798 (t80) cc_final: 0.7455 (t80) REVERT: J 169 GLU cc_start: 0.6715 (pm20) cc_final: 0.6249 (pm20) REVERT: J 241 LEU cc_start: 0.7726 (tp) cc_final: 0.7494 (tp) REVERT: J 284 THR cc_start: 0.7775 (t) cc_final: 0.7529 (p) REVERT: J 308 VAL cc_start: 0.7835 (p) cc_final: 0.7050 (t) REVERT: J 400 PHE cc_start: 0.5687 (p90) cc_final: 0.5476 (p90) REVERT: J 401 VAL cc_start: 0.6499 (OUTLIER) cc_final: 0.6034 (m) REVERT: J 517 LEU cc_start: 0.7630 (OUTLIER) cc_final: 0.7359 (pp) REVERT: J 533 LEU cc_start: 0.5886 (OUTLIER) cc_final: 0.5489 (tt) REVERT: J 544 ASN cc_start: 0.8134 (p0) cc_final: 0.7862 (p0) REVERT: J 549 THR cc_start: 0.8569 (OUTLIER) cc_final: 0.8355 (p) REVERT: J 588 THR cc_start: 0.8696 (OUTLIER) cc_final: 0.8347 (p) REVERT: J 602 THR cc_start: 0.8263 (m) cc_final: 0.7760 (p) REVERT: J 710 ASN cc_start: 0.7420 (p0) cc_final: 0.7116 (p0) REVERT: J 732 THR cc_start: 0.8877 (OUTLIER) cc_final: 0.8581 (p) REVERT: J 754 LEU cc_start: 0.7862 (mt) cc_final: 0.7562 (mt) REVERT: J 764 LYS cc_start: 0.8061 (tttt) cc_final: 0.7745 (ttmm) REVERT: J 776 LYS cc_start: 0.7992 (ttpt) cc_final: 0.7701 (ttpt) REVERT: J 856 LYS cc_start: 0.8009 (mmtp) cc_final: 0.7563 (mmtp) REVERT: J 868 GLU cc_start: 0.7101 (tp30) cc_final: 0.6767 (tp30) REVERT: J 907 ASN cc_start: 0.8174 (t0) cc_final: 0.7773 (t0) REVERT: J 921 LYS cc_start: 0.8170 (mmmt) cc_final: 0.7802 (mmmt) REVERT: J 933 LYS cc_start: 0.8303 (mtpp) cc_final: 0.8066 (mtpp) REVERT: J 964 LYS cc_start: 0.8520 (ttpt) cc_final: 0.8052 (ttpp) REVERT: J 994 ASP cc_start: 0.7630 (m-30) cc_final: 0.6877 (t0) REVERT: J 1017 GLU cc_start: 0.6857 (tm-30) cc_final: 0.6520 (tm-30) REVERT: J 1019 ARG cc_start: 0.7169 (tpt170) cc_final: 0.6807 (tpt170) REVERT: J 1039 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.7335 (ptt90) REVERT: J 1073 LYS cc_start: 0.8349 (ttmt) cc_final: 0.7796 (mtpp) REVERT: J 1091 ARG cc_start: 0.8010 (ttm-80) cc_final: 0.7767 (ttm170) REVERT: E 85 SER cc_start: 0.6772 (t) cc_final: 0.6355 (p) REVERT: E 87 ARG cc_start: 0.7520 (OUTLIER) cc_final: 0.7216 (mtm180) REVERT: O 71 THR cc_start: 0.7750 (p) cc_final: 0.7294 (t) REVERT: K 120 VAL cc_start: 0.8561 (t) cc_final: 0.8088 (p) REVERT: K 189 GLU cc_start: 0.6379 (OUTLIER) cc_final: 0.6108 (pm20) REVERT: K 267 VAL cc_start: 0.8090 (OUTLIER) cc_final: 0.7861 (p) REVERT: K 278 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.7849 (tmtp) REVERT: K 290 ASP cc_start: 0.7208 (t0) cc_final: 0.6939 (t0) REVERT: K 340 GLU cc_start: 0.7308 (OUTLIER) cc_final: 0.7023 (pm20) REVERT: K 356 LYS cc_start: 0.7914 (tptp) cc_final: 0.7592 (tptt) REVERT: K 386 LYS cc_start: 0.8732 (tmmt) cc_final: 0.8438 (pttm) REVERT: K 401 VAL cc_start: 0.5889 (OUTLIER) cc_final: 0.5365 (m) REVERT: K 462 LYS cc_start: 0.7963 (tptt) cc_final: 0.6966 (tptt) REVERT: K 602 THR cc_start: 0.8611 (m) cc_final: 0.8345 (p) REVERT: K 737 ASP cc_start: 0.7156 (t0) cc_final: 0.6952 (t0) REVERT: K 776 LYS cc_start: 0.8286 (ttpt) cc_final: 0.7853 (ttpt) REVERT: K 795 LYS cc_start: 0.8671 (mmmm) cc_final: 0.8167 (mptt) REVERT: K 858 LEU cc_start: 0.8884 (mt) cc_final: 0.8600 (mp) REVERT: K 868 GLU cc_start: 0.7168 (tp30) cc_final: 0.6832 (tp30) REVERT: K 875 SER cc_start: 0.8576 (t) cc_final: 0.8056 (p) REVERT: K 933 LYS cc_start: 0.8132 (mtmm) cc_final: 0.7815 (mtmm) REVERT: K 1039 ARG cc_start: 0.7710 (OUTLIER) cc_final: 0.7343 (ptt90) REVERT: F 65 LYS cc_start: 0.8239 (mtpp) cc_final: 0.7813 (tmtt) REVERT: F 76 LYS cc_start: 0.8340 (mttt) cc_final: 0.8083 (mttt) REVERT: F 111 TYR cc_start: 0.7885 (m-80) cc_final: 0.7255 (m-80) REVERT: F 153 CYS cc_start: 0.1818 (OUTLIER) cc_final: 0.1096 (t) REVERT: F 219 LYS cc_start: 0.6615 (OUTLIER) cc_final: 0.6113 (tmtm) REVERT: L 120 VAL cc_start: 0.8712 (t) cc_final: 0.8361 (p) REVERT: L 188 ARG cc_start: 0.7227 (ptp-170) cc_final: 0.6685 (ptp-170) REVERT: L 189 GLU cc_start: 0.6442 (OUTLIER) cc_final: 0.5984 (pm20) REVERT: L 190 PHE cc_start: 0.7452 (m-80) cc_final: 0.6957 (m-80) REVERT: L 239 GLN cc_start: 0.7467 (tp-100) cc_final: 0.7082 (tp-100) REVERT: L 267 VAL cc_start: 0.8239 (OUTLIER) cc_final: 0.7965 (p) REVERT: L 271 GLN cc_start: 0.7577 (mt0) cc_final: 0.7259 (mt0) REVERT: L 278 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.7592 (tmtp) REVERT: L 340 GLU cc_start: 0.7051 (pp20) cc_final: 0.6318 (pp20) REVERT: L 386 LYS cc_start: 0.8599 (tmmt) cc_final: 0.8262 (ttpp) REVERT: L 401 VAL cc_start: 0.6415 (OUTLIER) cc_final: 0.6023 (m) REVERT: L 523 THR cc_start: 0.4417 (OUTLIER) cc_final: 0.4217 (m) REVERT: L 644 GLN cc_start: 0.7937 (tp40) cc_final: 0.7492 (tp40) REVERT: L 776 LYS cc_start: 0.8428 (ttpt) cc_final: 0.7957 (ttmm) REVERT: L 779 GLN cc_start: 0.7359 (tt0) cc_final: 0.7148 (tp40) REVERT: L 855 PHE cc_start: 0.7806 (m-10) cc_final: 0.7447 (m-80) REVERT: L 868 GLU cc_start: 0.7183 (tp30) cc_final: 0.6891 (tp30) REVERT: L 872 GLN cc_start: 0.8072 (mt0) cc_final: 0.7750 (tt0) REVERT: L 875 SER cc_start: 0.8625 (t) cc_final: 0.8093 (p) REVERT: L 886 TRP cc_start: 0.7179 (OUTLIER) cc_final: 0.6533 (m-10) REVERT: L 912 THR cc_start: 0.7928 (m) cc_final: 0.7664 (m) REVERT: L 921 LYS cc_start: 0.8101 (mmmt) cc_final: 0.7847 (mmmt) REVERT: L 950 ASP cc_start: 0.7293 (t0) cc_final: 0.6735 (t0) REVERT: L 957 GLN cc_start: 0.7641 (tt0) cc_final: 0.7292 (tt0) REVERT: L 988 GLU cc_start: 0.7393 (tp30) cc_final: 0.7019 (tp30) REVERT: L 1017 GLU cc_start: 0.6697 (tm-30) cc_final: 0.6192 (tm-30) REVERT: L 1039 ARG cc_start: 0.7538 (OUTLIER) cc_final: 0.6970 (ptt180) REVERT: L 1072 GLU cc_start: 0.8039 (pm20) cc_final: 0.7805 (pm20) REVERT: L 1097 SER cc_start: 0.7360 (t) cc_final: 0.7148 (t) REVERT: L 1135 ASN cc_start: 0.8152 (t0) cc_final: 0.7709 (t0) REVERT: G 43 LYS cc_start: 0.6239 (OUTLIER) cc_final: 0.5974 (ttpm) REVERT: G 111 TYR cc_start: 0.7789 (m-80) cc_final: 0.7114 (m-80) REVERT: G 213 HIS cc_start: 0.7266 (OUTLIER) cc_final: 0.6910 (t70) REVERT: G 219 LYS cc_start: 0.7658 (OUTLIER) cc_final: 0.7347 (tmtm) REVERT: Q 128 GLN cc_start: 0.7446 (OUTLIER) cc_final: 0.7067 (pm20) REVERT: M 56 LEU cc_start: 0.8764 (tp) cc_final: 0.8504 (tt) REVERT: M 101 ILE cc_start: 0.8398 (OUTLIER) cc_final: 0.8167 (tp) REVERT: M 169 GLU cc_start: 0.6769 (pm20) cc_final: 0.6297 (pm20) REVERT: M 177 MET cc_start: 0.5978 (OUTLIER) cc_final: 0.5333 (tpt) REVERT: M 188 ARG cc_start: 0.7069 (ptp-110) cc_final: 0.6778 (ptp-170) REVERT: M 189 GLU cc_start: 0.6571 (OUTLIER) cc_final: 0.6143 (pm20) REVERT: M 193 LYS cc_start: 0.7918 (mtmt) cc_final: 0.7521 (mtpt) REVERT: M 204 LYS cc_start: 0.7889 (tptm) cc_final: 0.7096 (tptm) REVERT: M 278 LYS cc_start: 0.8448 (OUTLIER) cc_final: 0.8166 (tptm) REVERT: M 289 VAL cc_start: 0.8660 (t) cc_final: 0.8454 (m) REVERT: M 290 ASP cc_start: 0.6970 (t70) cc_final: 0.6766 (t0) REVERT: M 377 PHE cc_start: 0.6623 (OUTLIER) cc_final: 0.6145 (t80) REVERT: M 386 LYS cc_start: 0.7969 (tmmt) cc_final: 0.7698 (pttm) REVERT: M 401 VAL cc_start: 0.6177 (OUTLIER) cc_final: 0.5710 (m) REVERT: M 462 LYS cc_start: 0.7716 (tppt) cc_final: 0.7126 (mmmt) REVERT: M 533 LEU cc_start: 0.6878 (tt) cc_final: 0.6632 (tt) REVERT: M 552 LEU cc_start: 0.8132 (mt) cc_final: 0.7411 (mp) REVERT: M 586 ASP cc_start: 0.6741 (t0) cc_final: 0.6305 (t0) REVERT: M 596 SER cc_start: 0.8634 (m) cc_final: 0.8097 (p) REVERT: M 705 VAL cc_start: 0.8790 (OUTLIER) cc_final: 0.8585 (m) REVERT: M 764 LYS cc_start: 0.7992 (tttt) cc_final: 0.7692 (tttt) REVERT: M 776 LYS cc_start: 0.8158 (ttpt) cc_final: 0.7873 (ttpp) REVERT: M 868 GLU cc_start: 0.7217 (tp30) cc_final: 0.6786 (tp30) REVERT: M 872 GLN cc_start: 0.8175 (mt0) cc_final: 0.7831 (tt0) REVERT: M 875 SER cc_start: 0.8658 (t) cc_final: 0.8159 (p) REVERT: M 928 ASN cc_start: 0.8422 (m-40) cc_final: 0.7989 (m110) REVERT: M 933 LYS cc_start: 0.8185 (mtmm) cc_final: 0.7784 (mtmm) REVERT: M 953 ASN cc_start: 0.7981 (m-40) cc_final: 0.7743 (m110) REVERT: M 957 GLN cc_start: 0.7431 (tt0) cc_final: 0.7188 (tt0) REVERT: M 968 SER cc_start: 0.8045 (m) cc_final: 0.7808 (t) REVERT: M 988 GLU cc_start: 0.7266 (tp30) cc_final: 0.6969 (tp30) REVERT: M 994 ASP cc_start: 0.7412 (m-30) cc_final: 0.6721 (t0) REVERT: M 1017 GLU cc_start: 0.6663 (tm-30) cc_final: 0.6098 (tm-30) REVERT: M 1039 ARG cc_start: 0.7481 (OUTLIER) cc_final: 0.7033 (ptt90) REVERT: M 1076 THR cc_start: 0.8666 (m) cc_final: 0.8430 (t) REVERT: M 1088 HIS cc_start: 0.8476 (m90) cc_final: 0.8263 (m170) REVERT: H 12 VAL cc_start: 0.6838 (m) cc_final: 0.6540 (p) REVERT: H 47 TRP cc_start: 0.7018 (t60) cc_final: 0.6599 (t60) REVERT: H 65 LYS cc_start: 0.8262 (mtpp) cc_final: 0.7936 (tmtt) REVERT: H 121 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5961 (tt) outliers start: 452 outliers final: 289 residues processed: 1891 average time/residue: 0.6546 time to fit residues: 2106.7067 Evaluate side-chains 1890 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1543 time to evaluate : 5.773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 281 GLU Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 400 PHE Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 448 ASN Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 663 ASP Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 77 ASN Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 205 HIS Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 340 GLU Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 533 LEU Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 738 CYS Chi-restraints excluded: chain I residue 745 ASP Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 1002 GLN Chi-restraints excluded: chain I residue 1039 ARG Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1104 VAL Chi-restraints excluded: chain I residue 1120 THR Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain I residue 1134 ASN Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 153 CYS Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 190 HIS Chi-restraints excluded: chain N residue 196 GLN Chi-restraints excluded: chain N residue 197 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 281 GLU Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 511 VAL Chi-restraints excluded: chain J residue 517 LEU Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 549 THR Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 587 ILE Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 619 GLU Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 725 GLU Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 791 THR Chi-restraints excluded: chain J residue 875 SER Chi-restraints excluded: chain J residue 881 THR Chi-restraints excluded: chain J residue 1039 ARG Chi-restraints excluded: chain J residue 1050 MET Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 87 ARG Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 200 GLU Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 166 CYS Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 189 GLU Chi-restraints excluded: chain K residue 245 HIS Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 327 VAL Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 439 ASN Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 458 LYS Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 705 VAL Chi-restraints excluded: chain K residue 747 THR Chi-restraints excluded: chain K residue 791 THR Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 881 THR Chi-restraints excluded: chain K residue 900 MET Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1101 HIS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 2 VAL Chi-restraints excluded: chain F residue 83 MET Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 153 CYS Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 128 ILE Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 281 GLU Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 401 VAL Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 483 VAL Chi-restraints excluded: chain L residue 495 TYR Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 523 THR Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 551 VAL Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 641 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 886 TRP Chi-restraints excluded: chain L residue 954 HIS Chi-restraints excluded: chain L residue 979 ASP Chi-restraints excluded: chain L residue 1039 ARG Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain L residue 1137 VAL Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 128 GLN Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 51 THR Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 101 ILE Chi-restraints excluded: chain M residue 177 MET Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 216 LEU Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 245 HIS Chi-restraints excluded: chain M residue 267 VAL Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 362 VAL Chi-restraints excluded: chain M residue 377 PHE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 495 TYR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 537 LYS Chi-restraints excluded: chain M residue 539 VAL Chi-restraints excluded: chain M residue 551 VAL Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 705 VAL Chi-restraints excluded: chain M residue 709 ASN Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 881 THR Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 29 PHE Chi-restraints excluded: chain H residue 85 SER Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 189 TYR Chi-restraints excluded: chain H residue 213 HIS Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 710 optimal weight: 9.9990 chunk 483 optimal weight: 0.0170 chunk 12 optimal weight: 0.6980 chunk 634 optimal weight: 2.9990 chunk 351 optimal weight: 2.9990 chunk 727 optimal weight: 8.9990 chunk 589 optimal weight: 0.3980 chunk 1 optimal weight: 0.6980 chunk 435 optimal weight: 3.9990 chunk 765 optimal weight: 0.5980 chunk 215 optimal weight: 0.9980 overall best weight: 0.4818 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 125 ASN ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 448 ASN B 657 ASN B 784 GLN B 935 GLN ** B1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 186 GLN ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 334 ASN I 928 ASN ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 190 HIS ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 957 GLN ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 439 ASN ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 99 ASN L 314 GLN ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 474 GLN L 613 GLN L 784 GLN L 957 GLN ** L1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 935 GLN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6950 moved from start: 0.3974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 70808 Z= 0.188 Angle : 0.599 10.604 96505 Z= 0.306 Chirality : 0.045 0.282 11087 Planarity : 0.005 0.062 12421 Dihedral : 6.835 68.058 10902 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 12.29 Ramachandran Plot: Outliers : 0.07 % Allowed : 10.30 % Favored : 89.63 % Rotamer: Outliers : 5.72 % Allowed : 19.49 % Favored : 74.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -2.67 (0.08), residues: 8766 helix: 0.23 (0.15), residues: 1260 sheet: -1.18 (0.11), residues: 2148 loop : -2.69 (0.08), residues: 5358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP D 47 HIS 0.025 0.001 HIS N 190 PHE 0.043 0.001 PHE K 133 TYR 0.027 0.001 TYR B1110 ARG 0.008 0.000 ARG M1107 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1996 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 434 poor density : 1562 time to evaluate : 5.781 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: B 28 TYR cc_start: 0.7618 (m-80) cc_final: 0.7270 (m-10) REVERT: B 42 VAL cc_start: 0.7988 (t) cc_final: 0.7772 (t) REVERT: B 138 ASP cc_start: 0.7673 (t0) cc_final: 0.7321 (t0) REVERT: B 167 THR cc_start: 0.7216 (OUTLIER) cc_final: 0.6935 (m) REVERT: B 169 GLU cc_start: 0.6908 (pm20) cc_final: 0.6332 (pm20) REVERT: B 241 LEU cc_start: 0.8089 (tp) cc_final: 0.7779 (tp) REVERT: B 266 TYR cc_start: 0.7418 (m-80) cc_final: 0.6915 (m-80) REVERT: B 271 GLN cc_start: 0.8109 (mt0) cc_final: 0.7793 (mt0) REVERT: B 339 ASP cc_start: 0.7234 (t0) cc_final: 0.6991 (t0) REVERT: B 346 ARG cc_start: 0.7688 (mtt90) cc_final: 0.7457 (mtt90) REVERT: B 376 THR cc_start: 0.6845 (t) cc_final: 0.5870 (p) REVERT: B 378 LYS cc_start: 0.7770 (tptm) cc_final: 0.7464 (tptm) REVERT: B 400 PHE cc_start: 0.5613 (OUTLIER) cc_final: 0.5357 (p90) REVERT: B 401 VAL cc_start: 0.6177 (OUTLIER) cc_final: 0.5401 (m) REVERT: B 424 LYS cc_start: 0.7606 (tppp) cc_final: 0.7188 (tppp) REVERT: B 495 TYR cc_start: 0.6088 (OUTLIER) cc_final: 0.5574 (p90) REVERT: B 517 LEU cc_start: 0.7769 (OUTLIER) cc_final: 0.7398 (pp) REVERT: B 533 LEU cc_start: 0.5924 (OUTLIER) cc_final: 0.5598 (tt) REVERT: B 559 PHE cc_start: 0.8536 (m-10) cc_final: 0.8324 (m-10) REVERT: B 586 ASP cc_start: 0.6649 (t0) cc_final: 0.6409 (t0) REVERT: B 588 THR cc_start: 0.8634 (OUTLIER) cc_final: 0.8131 (p) REVERT: B 602 THR cc_start: 0.8187 (m) cc_final: 0.7944 (p) REVERT: B 732 THR cc_start: 0.8952 (OUTLIER) cc_final: 0.8675 (p) REVERT: B 754 LEU cc_start: 0.7649 (mt) cc_final: 0.7393 (mt) REVERT: B 764 LYS cc_start: 0.8163 (tttt) cc_final: 0.7835 (ttmm) REVERT: B 775 ASP cc_start: 0.7545 (m-30) cc_final: 0.7307 (t0) REVERT: B 776 LYS cc_start: 0.8163 (ttpt) cc_final: 0.7814 (ttpt) REVERT: B 779 GLN cc_start: 0.7561 (tt0) cc_final: 0.7345 (tp40) REVERT: B 864 LEU cc_start: 0.8244 (tp) cc_final: 0.8006 (tt) REVERT: B 869 MET cc_start: 0.8245 (mtp) cc_final: 0.7950 (mtp) REVERT: B 872 GLN cc_start: 0.8233 (tt0) cc_final: 0.7948 (tt0) REVERT: B 875 SER cc_start: 0.8584 (t) cc_final: 0.7931 (p) REVERT: B 904 TYR cc_start: 0.7724 (m-10) cc_final: 0.7477 (m-10) REVERT: B 949 GLN cc_start: 0.7792 (mm-40) cc_final: 0.7147 (mm-40) REVERT: B 960 ASN cc_start: 0.7695 (t0) cc_final: 0.7380 (t0) REVERT: B 1039 ARG cc_start: 0.7741 (OUTLIER) cc_final: 0.7312 (ptt180) REVERT: B 1051 SER cc_start: 0.8197 (t) cc_final: 0.7964 (m) REVERT: B 1073 LYS cc_start: 0.8256 (ttpt) cc_final: 0.7867 (mtpp) REVERT: B 1084 ASP cc_start: 0.7625 (m-30) cc_final: 0.7263 (m-30) REVERT: B 1107 ARG cc_start: 0.7010 (mmm-85) cc_final: 0.5758 (mtm-85) REVERT: A 85 SER cc_start: 0.6753 (t) cc_final: 0.6368 (m) REVERT: I 24 LEU cc_start: 0.3734 (OUTLIER) cc_final: 0.3526 (tt) REVERT: I 28 TYR cc_start: 0.7673 (m-10) cc_final: 0.7280 (m-10) REVERT: I 132 GLU cc_start: 0.7567 (tt0) cc_final: 0.7213 (tt0) REVERT: I 169 GLU cc_start: 0.6646 (pm20) cc_final: 0.6312 (pm20) REVERT: I 241 LEU cc_start: 0.7763 (tp) cc_final: 0.7423 (tp) REVERT: I 267 VAL cc_start: 0.8388 (OUTLIER) cc_final: 0.8088 (p) REVERT: I 278 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.8125 (tmtp) REVERT: I 317 ASN cc_start: 0.7337 (m-40) cc_final: 0.7049 (m-40) REVERT: I 340 GLU cc_start: 0.7178 (OUTLIER) cc_final: 0.6910 (pm20) REVERT: I 400 PHE cc_start: 0.5732 (OUTLIER) cc_final: 0.5426 (p90) REVERT: I 401 VAL cc_start: 0.6227 (OUTLIER) cc_final: 0.5575 (m) REVERT: I 517 LEU cc_start: 0.7624 (OUTLIER) cc_final: 0.7046 (pp) REVERT: I 544 ASN cc_start: 0.7647 (t0) cc_final: 0.7211 (t0) REVERT: I 602 THR cc_start: 0.8083 (m) cc_final: 0.7645 (p) REVERT: I 698 SER cc_start: 0.8486 (t) cc_final: 0.8069 (p) REVERT: I 710 ASN cc_start: 0.7809 (p0) cc_final: 0.7496 (p0) REVERT: I 764 LYS cc_start: 0.7917 (tttt) cc_final: 0.7627 (mtpt) REVERT: I 776 LYS cc_start: 0.8207 (ttpt) cc_final: 0.7820 (ttpt) REVERT: I 790 LYS cc_start: 0.8130 (mtpt) cc_final: 0.7912 (mtmm) REVERT: I 816 SER cc_start: 0.7843 (m) cc_final: 0.7574 (t) REVERT: I 823 PHE cc_start: 0.7655 (m-80) cc_final: 0.7417 (m-10) REVERT: I 950 ASP cc_start: 0.7100 (t0) cc_final: 0.6651 (t0) REVERT: I 960 ASN cc_start: 0.7945 (t0) cc_final: 0.7716 (t0) REVERT: I 1017 GLU cc_start: 0.6909 (tm-30) cc_final: 0.6504 (tm-30) REVERT: I 1031 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6972 (mt-10) REVERT: I 1039 ARG cc_start: 0.7446 (OUTLIER) cc_final: 0.7156 (ptt180) REVERT: I 1081 ILE cc_start: 0.8326 (OUTLIER) cc_final: 0.7979 (mt) REVERT: I 1107 ARG cc_start: 0.7125 (mtt90) cc_final: 0.6839 (mtt90) REVERT: D 55 SER cc_start: 0.6351 (m) cc_final: 0.6105 (t) REVERT: D 77 ASN cc_start: 0.7709 (OUTLIER) cc_final: 0.7285 (t0) REVERT: D 85 SER cc_start: 0.6881 (t) cc_final: 0.6435 (p) REVERT: D 87 ARG cc_start: 0.6869 (mtm-85) cc_final: 0.6293 (mtm-85) REVERT: D 113 PHE cc_start: 0.5870 (m-10) cc_final: 0.5360 (m-80) REVERT: D 212 ASN cc_start: 0.5900 (m-40) cc_final: 0.5654 (m-40) REVERT: D 213 HIS cc_start: 0.7127 (OUTLIER) cc_final: 0.6816 (t70) REVERT: N 45 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.7967 (mt) REVERT: N 71 THR cc_start: 0.7265 (p) cc_final: 0.6697 (t) REVERT: J 106 PHE cc_start: 0.7629 (m-80) cc_final: 0.7042 (m-80) REVERT: J 132 GLU cc_start: 0.7606 (tt0) cc_final: 0.7254 (tt0) REVERT: J 138 ASP cc_start: 0.7860 (t0) cc_final: 0.7578 (t0) REVERT: J 168 PHE cc_start: 0.7758 (t80) cc_final: 0.7449 (t80) REVERT: J 169 GLU cc_start: 0.6652 (pm20) cc_final: 0.6100 (pm20) REVERT: J 241 LEU cc_start: 0.7763 (tp) cc_final: 0.7533 (tp) REVERT: J 308 VAL cc_start: 0.7855 (p) cc_final: 0.7420 (m) REVERT: J 377 PHE cc_start: 0.6643 (OUTLIER) cc_final: 0.6391 (t80) REVERT: J 400 PHE cc_start: 0.5745 (p90) cc_final: 0.5525 (p90) REVERT: J 401 VAL cc_start: 0.6418 (OUTLIER) cc_final: 0.5967 (m) REVERT: J 517 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7372 (pp) REVERT: J 533 LEU cc_start: 0.5895 (OUTLIER) cc_final: 0.5501 (tt) REVERT: J 544 ASN cc_start: 0.8095 (p0) cc_final: 0.7826 (p0) REVERT: J 588 THR cc_start: 0.8653 (OUTLIER) cc_final: 0.8308 (p) REVERT: J 602 THR cc_start: 0.8256 (m) cc_final: 0.7762 (p) REVERT: J 698 SER cc_start: 0.8433 (t) cc_final: 0.7971 (p) REVERT: J 710 ASN cc_start: 0.7377 (p0) cc_final: 0.7050 (p0) REVERT: J 732 THR cc_start: 0.8867 (OUTLIER) cc_final: 0.8561 (p) REVERT: J 754 LEU cc_start: 0.7877 (mt) cc_final: 0.7584 (mt) REVERT: J 764 LYS cc_start: 0.8047 (tttt) cc_final: 0.7795 (ttmm) REVERT: J 776 LYS cc_start: 0.7891 (ttpt) cc_final: 0.7657 (ttpt) REVERT: J 856 LYS cc_start: 0.8025 (mmtp) cc_final: 0.7661 (mmtp) REVERT: J 868 GLU cc_start: 0.7088 (tp30) cc_final: 0.6720 (tp30) REVERT: J 904 TYR cc_start: 0.7398 (m-10) cc_final: 0.6868 (m-80) REVERT: J 907 ASN cc_start: 0.8201 (t0) cc_final: 0.7827 (t0) REVERT: J 921 LYS cc_start: 0.8135 (mmmt) cc_final: 0.7779 (mmmt) REVERT: J 933 LYS cc_start: 0.8262 (mtpp) cc_final: 0.8017 (mtpp) REVERT: J 964 LYS cc_start: 0.8559 (ttpt) cc_final: 0.8223 (ttpp) REVERT: J 994 ASP cc_start: 0.7622 (m-30) cc_final: 0.6848 (t0) REVERT: J 1017 GLU cc_start: 0.6873 (tm-30) cc_final: 0.6567 (tm-30) REVERT: J 1019 ARG cc_start: 0.7082 (tpt170) cc_final: 0.6747 (tpt170) REVERT: J 1073 LYS cc_start: 0.8305 (ttmt) cc_final: 0.7784 (mtpp) REVERT: J 1091 ARG cc_start: 0.8015 (ttm-80) cc_final: 0.7788 (ttm170) REVERT: J 1133 VAL cc_start: 0.8427 (OUTLIER) cc_final: 0.8087 (t) REVERT: E 28 THR cc_start: 0.8262 (p) cc_final: 0.7978 (t) REVERT: E 77 ASN cc_start: 0.7457 (OUTLIER) cc_final: 0.7165 (t0) REVERT: E 85 SER cc_start: 0.6761 (t) cc_final: 0.6329 (p) REVERT: E 87 ARG cc_start: 0.7533 (OUTLIER) cc_final: 0.7232 (mtm180) REVERT: O 71 THR cc_start: 0.7741 (p) cc_final: 0.7297 (t) REVERT: O 200 GLU cc_start: 0.5115 (OUTLIER) cc_final: 0.4894 (pm20) REVERT: K 95 ILE cc_start: 0.7233 (OUTLIER) cc_final: 0.6977 (pt) REVERT: K 102 ARG cc_start: 0.7005 (ptm160) cc_final: 0.6657 (ptp-110) REVERT: K 166 CYS cc_start: 0.6121 (OUTLIER) cc_final: 0.4263 (m) REVERT: K 169 GLU cc_start: 0.6611 (pm20) cc_final: 0.6199 (pm20) REVERT: K 172 SER cc_start: 0.8402 (m) cc_final: 0.7778 (t) REVERT: K 189 GLU cc_start: 0.6444 (OUTLIER) cc_final: 0.6118 (pm20) REVERT: K 204 LYS cc_start: 0.7534 (tptm) cc_final: 0.6315 (tptt) REVERT: K 237 ARG cc_start: 0.7318 (OUTLIER) cc_final: 0.6736 (mtp85) REVERT: K 267 VAL cc_start: 0.8107 (OUTLIER) cc_final: 0.7873 (p) REVERT: K 278 LYS cc_start: 0.8391 (OUTLIER) cc_final: 0.7913 (tmtp) REVERT: K 290 ASP cc_start: 0.7237 (t0) cc_final: 0.6951 (t0) REVERT: K 340 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6803 (pm20) REVERT: K 401 VAL cc_start: 0.5884 (OUTLIER) cc_final: 0.5326 (m) REVERT: K 444 LYS cc_start: 0.5107 (OUTLIER) cc_final: 0.4791 (tptm) REVERT: K 591 SER cc_start: 0.8117 (t) cc_final: 0.7888 (t) REVERT: K 602 THR cc_start: 0.8618 (m) cc_final: 0.8335 (p) REVERT: K 644 GLN cc_start: 0.7640 (tp40) cc_final: 0.7233 (tp40) REVERT: K 737 ASP cc_start: 0.7180 (t0) cc_final: 0.6962 (t0) REVERT: K 776 LYS cc_start: 0.8278 (ttpt) cc_final: 0.7881 (ttmm) REVERT: K 868 GLU cc_start: 0.7139 (tp30) cc_final: 0.6739 (tp30) REVERT: K 875 SER cc_start: 0.8587 (t) cc_final: 0.8120 (p) REVERT: K 933 LYS cc_start: 0.8084 (mtmm) cc_final: 0.7747 (mtmm) REVERT: K 1039 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.7174 (ptt90) REVERT: K 1107 ARG cc_start: 0.7048 (mtt90) cc_final: 0.6153 (mtt90) REVERT: F 65 LYS cc_start: 0.8233 (mtpp) cc_final: 0.7808 (tmtt) REVERT: F 76 LYS cc_start: 0.8212 (mttt) cc_final: 0.7974 (mttt) REVERT: F 111 TYR cc_start: 0.7874 (m-80) cc_final: 0.7233 (m-80) REVERT: F 153 CYS cc_start: 0.1229 (OUTLIER) cc_final: 0.0858 (t) REVERT: F 219 LYS cc_start: 0.6623 (OUTLIER) cc_final: 0.6118 (tmtm) REVERT: P 141 PHE cc_start: 0.7179 (p90) cc_final: 0.6313 (p90) REVERT: L 189 GLU cc_start: 0.6438 (OUTLIER) cc_final: 0.5949 (pm20) REVERT: L 190 PHE cc_start: 0.7450 (m-80) cc_final: 0.6958 (m-80) REVERT: L 193 LYS cc_start: 0.7760 (mtmt) cc_final: 0.7475 (mtpt) REVERT: L 267 VAL cc_start: 0.8214 (OUTLIER) cc_final: 0.7937 (p) REVERT: L 271 GLN cc_start: 0.7568 (mt0) cc_final: 0.7212 (mt0) REVERT: L 278 LYS cc_start: 0.8444 (OUTLIER) cc_final: 0.7793 (tmtp) REVERT: L 340 GLU cc_start: 0.7075 (pp20) cc_final: 0.6563 (pp20) REVERT: L 386 LYS cc_start: 0.8642 (tmmt) cc_final: 0.8340 (ttpp) REVERT: L 401 VAL cc_start: 0.6311 (OUTLIER) cc_final: 0.5938 (m) REVERT: L 644 GLN cc_start: 0.8021 (tp40) cc_final: 0.7561 (tp40) REVERT: L 656 VAL cc_start: 0.8509 (m) cc_final: 0.8248 (p) REVERT: L 776 LYS cc_start: 0.8404 (ttpt) cc_final: 0.7940 (ttmm) REVERT: L 855 PHE cc_start: 0.7815 (m-10) cc_final: 0.7445 (m-80) REVERT: L 868 GLU cc_start: 0.7162 (tp30) cc_final: 0.6912 (tp30) REVERT: L 872 GLN cc_start: 0.8062 (mt0) cc_final: 0.7724 (tt0) REVERT: L 875 SER cc_start: 0.8592 (t) cc_final: 0.8093 (p) REVERT: L 912 THR cc_start: 0.7797 (m) cc_final: 0.7541 (m) REVERT: L 949 GLN cc_start: 0.8377 (mm-40) cc_final: 0.6950 (mm-40) REVERT: L 950 ASP cc_start: 0.7333 (t0) cc_final: 0.6744 (t0) REVERT: L 957 GLN cc_start: 0.7546 (tt0) cc_final: 0.7193 (tt0) REVERT: L 988 GLU cc_start: 0.7399 (tp30) cc_final: 0.6961 (tp30) REVERT: L 1017 GLU cc_start: 0.6769 (tm-30) cc_final: 0.6276 (tm-30) REVERT: L 1039 ARG cc_start: 0.7578 (OUTLIER) cc_final: 0.7073 (ptt180) REVERT: L 1072 GLU cc_start: 0.8032 (pm20) cc_final: 0.7832 (pm20) REVERT: L 1135 ASN cc_start: 0.8107 (t0) cc_final: 0.7589 (t0) REVERT: G 39 GLN cc_start: 0.5461 (tm-30) cc_final: 0.5025 (pp30) REVERT: G 43 LYS cc_start: 0.6243 (OUTLIER) cc_final: 0.5963 (ttpm) REVERT: G 65 LYS cc_start: 0.8205 (mtpp) cc_final: 0.8001 (tmtt) REVERT: G 111 TYR cc_start: 0.7845 (m-80) cc_final: 0.7073 (m-80) REVERT: G 156 LYS cc_start: 0.6418 (tptt) cc_final: 0.5911 (tppt) REVERT: G 213 HIS cc_start: 0.7163 (OUTLIER) cc_final: 0.6834 (t70) REVERT: G 219 LYS cc_start: 0.7530 (OUTLIER) cc_final: 0.7214 (tmtm) REVERT: Q 128 GLN cc_start: 0.7405 (OUTLIER) cc_final: 0.7036 (pm20) REVERT: M 56 LEU cc_start: 0.8775 (tp) cc_final: 0.8521 (tt) REVERT: M 101 ILE cc_start: 0.8342 (OUTLIER) cc_final: 0.7903 (tp) REVERT: M 169 GLU cc_start: 0.6747 (pm20) cc_final: 0.6285 (pm20) REVERT: M 177 MET cc_start: 0.5736 (tpt) cc_final: 0.5302 (tpt) REVERT: M 188 ARG cc_start: 0.7099 (ptp-110) cc_final: 0.6892 (ptp-170) REVERT: M 189 GLU cc_start: 0.6556 (OUTLIER) cc_final: 0.6143 (pm20) REVERT: M 193 LYS cc_start: 0.7918 (mtmt) cc_final: 0.7571 (mtpt) REVERT: M 204 LYS cc_start: 0.7848 (tptm) cc_final: 0.7224 (tptp) REVERT: M 239 GLN cc_start: 0.7236 (tp40) cc_final: 0.6874 (tp40) REVERT: M 278 LYS cc_start: 0.8455 (OUTLIER) cc_final: 0.8147 (tptp) REVERT: M 284 THR cc_start: 0.8136 (t) cc_final: 0.7832 (p) REVERT: M 289 VAL cc_start: 0.8652 (t) cc_final: 0.8407 (m) REVERT: M 290 ASP cc_start: 0.6936 (t70) cc_final: 0.6540 (t0) REVERT: M 380 TYR cc_start: 0.6096 (m-80) cc_final: 0.5302 (m-80) REVERT: M 386 LYS cc_start: 0.7815 (tmmt) cc_final: 0.7505 (pttm) REVERT: M 401 VAL cc_start: 0.6214 (OUTLIER) cc_final: 0.5701 (m) REVERT: M 552 LEU cc_start: 0.8114 (mt) cc_final: 0.7377 (mt) REVERT: M 586 ASP cc_start: 0.6701 (t0) cc_final: 0.6322 (t0) REVERT: M 596 SER cc_start: 0.8645 (m) cc_final: 0.8089 (p) REVERT: M 705 VAL cc_start: 0.8800 (OUTLIER) cc_final: 0.8593 (m) REVERT: M 776 LYS cc_start: 0.8155 (ttpt) cc_final: 0.7872 (ttpp) REVERT: M 868 GLU cc_start: 0.7145 (tp30) cc_final: 0.6701 (tp30) REVERT: M 872 GLN cc_start: 0.8158 (mt0) cc_final: 0.7824 (tt0) REVERT: M 875 SER cc_start: 0.8638 (t) cc_final: 0.8144 (p) REVERT: M 886 TRP cc_start: 0.7376 (OUTLIER) cc_final: 0.7076 (m100) REVERT: M 904 TYR cc_start: 0.7200 (m-10) cc_final: 0.6506 (m-10) REVERT: M 928 ASN cc_start: 0.8436 (m-40) cc_final: 0.8045 (m110) REVERT: M 933 LYS cc_start: 0.8206 (mtmm) cc_final: 0.7721 (mtmm) REVERT: M 953 ASN cc_start: 0.7982 (m-40) cc_final: 0.7742 (m110) REVERT: M 957 GLN cc_start: 0.7454 (tt0) cc_final: 0.7189 (tt0) REVERT: M 968 SER cc_start: 0.8153 (m) cc_final: 0.7799 (t) REVERT: M 988 GLU cc_start: 0.7276 (tp30) cc_final: 0.6920 (tp30) REVERT: M 992 GLN cc_start: 0.6977 (tt0) cc_final: 0.6564 (tt0) REVERT: M 994 ASP cc_start: 0.7409 (m-30) cc_final: 0.6722 (t0) REVERT: M 1017 GLU cc_start: 0.6760 (tm-30) cc_final: 0.6172 (tm-30) REVERT: M 1029 MET cc_start: 0.7675 (tpp) cc_final: 0.7133 (tpp) REVERT: M 1031 GLU cc_start: 0.7137 (mt-10) cc_final: 0.6830 (mt-10) REVERT: M 1039 ARG cc_start: 0.7495 (OUTLIER) cc_final: 0.7156 (ptt90) REVERT: M 1076 THR cc_start: 0.8646 (m) cc_final: 0.8394 (t) REVERT: M 1135 ASN cc_start: 0.8292 (t0) cc_final: 0.7989 (t0) REVERT: H 1 GLU cc_start: 0.5825 (OUTLIER) cc_final: 0.5593 (tm-30) REVERT: H 12 VAL cc_start: 0.6811 (m) cc_final: 0.6510 (p) REVERT: H 47 TRP cc_start: 0.7020 (t60) cc_final: 0.6581 (t60) REVERT: H 65 LYS cc_start: 0.8244 (mtpp) cc_final: 0.7917 (tmtt) outliers start: 434 outliers final: 298 residues processed: 1841 average time/residue: 0.6484 time to fit residues: 2039.9207 Evaluate side-chains 1856 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1498 time to evaluate : 6.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 281 GLU Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 400 PHE Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 414 GLN Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 663 ASP Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 719 THR Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 199 HIS Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 24 LEU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 281 GLU Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 340 GLU Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 376 THR Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 533 LEU Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 738 CYS Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 881 THR Chi-restraints excluded: chain I residue 1002 GLN Chi-restraints excluded: chain I residue 1039 ARG Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain I residue 1134 ASN Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 153 CYS Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 197 VAL Chi-restraints excluded: chain N residue 199 HIS Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 189 GLU Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 281 GLU Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 361 CYS Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 377 PHE Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 511 VAL Chi-restraints excluded: chain J residue 517 LEU Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 587 ILE Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 725 GLU Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 791 THR Chi-restraints excluded: chain J residue 1050 MET Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1125 ASN Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 87 ARG Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 200 GLU Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 166 CYS Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 189 GLU Chi-restraints excluded: chain K residue 194 ASN Chi-restraints excluded: chain K residue 237 ARG Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 361 CYS Chi-restraints excluded: chain K residue 364 ASP Chi-restraints excluded: chain K residue 385 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 439 ASN Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 592 PHE Chi-restraints excluded: chain K residue 610 VAL Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 705 VAL Chi-restraints excluded: chain K residue 747 THR Chi-restraints excluded: chain K residue 791 THR Chi-restraints excluded: chain K residue 859 THR Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 881 THR Chi-restraints excluded: chain K residue 900 MET Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1101 HIS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 2 VAL Chi-restraints excluded: chain F residue 7 SER Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 153 CYS Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 116 SER Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 216 LEU Chi-restraints excluded: chain L residue 231 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 281 GLU Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 364 ASP Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 401 VAL Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 495 TYR Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 551 VAL Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 641 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 708 SER Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 745 ASP Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain L residue 878 LEU Chi-restraints excluded: chain L residue 934 ILE Chi-restraints excluded: chain L residue 979 ASP Chi-restraints excluded: chain L residue 1039 ARG Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain L residue 1137 VAL Chi-restraints excluded: chain G residue 7 SER Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 128 GLN Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 101 ILE Chi-restraints excluded: chain M residue 166 CYS Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 245 HIS Chi-restraints excluded: chain M residue 267 VAL Chi-restraints excluded: chain M residue 271 GLN Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 495 TYR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 537 LYS Chi-restraints excluded: chain M residue 539 VAL Chi-restraints excluded: chain M residue 551 VAL Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 705 VAL Chi-restraints excluded: chain M residue 709 ASN Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 787 GLN Chi-restraints excluded: chain M residue 791 THR Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 881 THR Chi-restraints excluded: chain M residue 886 TRP Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1101 HIS Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 1 GLU Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 29 PHE Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 85 SER Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 213 HIS Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 68 ASN Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 286 optimal weight: 5.9990 chunk 767 optimal weight: 2.9990 chunk 168 optimal weight: 0.9990 chunk 500 optimal weight: 0.7980 chunk 210 optimal weight: 0.9980 chunk 853 optimal weight: 8.9990 chunk 708 optimal weight: 0.7980 chunk 395 optimal weight: 0.8980 chunk 70 optimal weight: 0.5980 chunk 282 optimal weight: 3.9990 chunk 448 optimal weight: 3.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 360 ASN B 935 GLN ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 957 GLN I1002 GLN ** I1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 196 GLN J 121 ASN ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 317 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 935 GLN ** J 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1002 GLN ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 439 ASN K 563 GLN K 779 GLN ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 314 GLN ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 657 ASN ** L1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 77 ASN ** Q 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 935 GLN M 960 ASN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6985 moved from start: 0.4258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 70808 Z= 0.236 Angle : 0.618 12.500 96505 Z= 0.315 Chirality : 0.045 0.319 11087 Planarity : 0.005 0.062 12421 Dihedral : 6.881 67.364 10887 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 13.23 Ramachandran Plot: Outliers : 0.07 % Allowed : 10.89 % Favored : 89.04 % Rotamer: Outliers : 6.30 % Allowed : 19.61 % Favored : 74.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: -2.55 (0.09), residues: 8766 helix: 0.21 (0.15), residues: 1308 sheet: -0.97 (0.11), residues: 2124 loop : -2.65 (0.08), residues: 5334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP D 47 HIS 0.006 0.001 HIS K1048 PHE 0.031 0.002 PHE L 140 TYR 0.026 0.002 TYR K 655 ARG 0.011 0.000 ARG J 815 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2031 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 478 poor density : 1553 time to evaluate : 5.795 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: B 95 ILE cc_start: 0.7829 (OUTLIER) cc_final: 0.7590 (pt) REVERT: B 138 ASP cc_start: 0.7726 (t0) cc_final: 0.7376 (t0) REVERT: B 167 THR cc_start: 0.7248 (OUTLIER) cc_final: 0.6952 (m) REVERT: B 169 GLU cc_start: 0.7016 (pm20) cc_final: 0.6451 (pm20) REVERT: B 241 LEU cc_start: 0.8089 (tp) cc_final: 0.7858 (tp) REVERT: B 266 TYR cc_start: 0.7448 (m-80) cc_final: 0.6995 (m-80) REVERT: B 271 GLN cc_start: 0.8118 (mt0) cc_final: 0.7814 (mt0) REVERT: B 276 LEU cc_start: 0.8398 (tp) cc_final: 0.8147 (tp) REVERT: B 289 VAL cc_start: 0.8360 (t) cc_final: 0.8126 (m) REVERT: B 339 ASP cc_start: 0.7270 (t0) cc_final: 0.7068 (t0) REVERT: B 346 ARG cc_start: 0.7743 (mtt90) cc_final: 0.7507 (mtt90) REVERT: B 376 THR cc_start: 0.7043 (t) cc_final: 0.6066 (p) REVERT: B 378 LYS cc_start: 0.7752 (tptm) cc_final: 0.7448 (tptm) REVERT: B 401 VAL cc_start: 0.6258 (OUTLIER) cc_final: 0.5476 (m) REVERT: B 424 LYS cc_start: 0.7607 (tppp) cc_final: 0.7348 (tttm) REVERT: B 465 GLU cc_start: 0.7978 (pt0) cc_final: 0.7430 (mt-10) REVERT: B 495 TYR cc_start: 0.6427 (OUTLIER) cc_final: 0.5697 (p90) REVERT: B 517 LEU cc_start: 0.7712 (OUTLIER) cc_final: 0.7415 (pp) REVERT: B 533 LEU cc_start: 0.6113 (OUTLIER) cc_final: 0.5695 (tt) REVERT: B 559 PHE cc_start: 0.8571 (m-10) cc_final: 0.8318 (m-10) REVERT: B 586 ASP cc_start: 0.6677 (t0) cc_final: 0.6445 (t0) REVERT: B 588 THR cc_start: 0.8591 (OUTLIER) cc_final: 0.8082 (p) REVERT: B 602 THR cc_start: 0.8242 (m) cc_final: 0.7995 (p) REVERT: B 732 THR cc_start: 0.8935 (OUTLIER) cc_final: 0.8674 (p) REVERT: B 754 LEU cc_start: 0.7701 (mt) cc_final: 0.7446 (mt) REVERT: B 764 LYS cc_start: 0.8143 (tttt) cc_final: 0.7804 (ttmm) REVERT: B 775 ASP cc_start: 0.7593 (m-30) cc_final: 0.7369 (t0) REVERT: B 776 LYS cc_start: 0.8154 (ttpt) cc_final: 0.7896 (ttpt) REVERT: B 864 LEU cc_start: 0.8314 (tp) cc_final: 0.8060 (tt) REVERT: B 869 MET cc_start: 0.8247 (mtp) cc_final: 0.7905 (mtp) REVERT: B 875 SER cc_start: 0.8573 (t) cc_final: 0.8003 (p) REVERT: B 902 MET cc_start: 0.8238 (tpp) cc_final: 0.8007 (tpp) REVERT: B 904 TYR cc_start: 0.7760 (m-10) cc_final: 0.7477 (m-10) REVERT: B 949 GLN cc_start: 0.7829 (mm-40) cc_final: 0.7198 (mm-40) REVERT: B 960 ASN cc_start: 0.7750 (t0) cc_final: 0.7393 (t0) REVERT: B 1039 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.7422 (ptt90) REVERT: B 1042 PHE cc_start: 0.5704 (OUTLIER) cc_final: 0.5264 (m-80) REVERT: B 1051 SER cc_start: 0.8190 (t) cc_final: 0.7959 (m) REVERT: B 1073 LYS cc_start: 0.8246 (ttpt) cc_final: 0.7893 (mtpp) REVERT: B 1084 ASP cc_start: 0.7659 (m-30) cc_final: 0.7294 (m-30) REVERT: B 1107 ARG cc_start: 0.7181 (mmm-85) cc_final: 0.6219 (mtm-85) REVERT: A 3 GLN cc_start: 0.7650 (mm-40) cc_final: 0.7337 (mm-40) REVERT: A 85 SER cc_start: 0.6737 (t) cc_final: 0.6396 (m) REVERT: A 121 LEU cc_start: 0.6422 (mt) cc_final: 0.6114 (mt) REVERT: A 167 TRP cc_start: 0.6945 (m100) cc_final: 0.6659 (m100) REVERT: I 113 LYS cc_start: 0.7825 (mtmm) cc_final: 0.7209 (mtmm) REVERT: I 132 GLU cc_start: 0.7597 (tt0) cc_final: 0.7272 (tt0) REVERT: I 169 GLU cc_start: 0.6795 (pm20) cc_final: 0.6503 (pm20) REVERT: I 224 GLU cc_start: 0.7438 (mp0) cc_final: 0.6993 (mp0) REVERT: I 267 VAL cc_start: 0.8370 (OUTLIER) cc_final: 0.8063 (p) REVERT: I 278 LYS cc_start: 0.8815 (OUTLIER) cc_final: 0.8140 (tmtp) REVERT: I 290 ASP cc_start: 0.7130 (t70) cc_final: 0.6726 (t0) REVERT: I 317 ASN cc_start: 0.7321 (m-40) cc_final: 0.7083 (m-40) REVERT: I 339 ASP cc_start: 0.7057 (t0) cc_final: 0.6677 (t0) REVERT: I 400 PHE cc_start: 0.5675 (OUTLIER) cc_final: 0.5344 (p90) REVERT: I 401 VAL cc_start: 0.6197 (OUTLIER) cc_final: 0.5536 (m) REVERT: I 517 LEU cc_start: 0.7718 (OUTLIER) cc_final: 0.7262 (pp) REVERT: I 544 ASN cc_start: 0.7789 (t0) cc_final: 0.7389 (t0) REVERT: I 602 THR cc_start: 0.8133 (m) cc_final: 0.7676 (p) REVERT: I 698 SER cc_start: 0.8490 (t) cc_final: 0.8057 (p) REVERT: I 710 ASN cc_start: 0.7877 (p0) cc_final: 0.7588 (p0) REVERT: I 764 LYS cc_start: 0.7955 (tttt) cc_final: 0.7654 (mtpt) REVERT: I 795 LYS cc_start: 0.8514 (mmtm) cc_final: 0.8238 (mmtm) REVERT: I 823 PHE cc_start: 0.7646 (m-80) cc_final: 0.7419 (m-10) REVERT: I 869 MET cc_start: 0.8114 (OUTLIER) cc_final: 0.7806 (mtt) REVERT: I 950 ASP cc_start: 0.7188 (t0) cc_final: 0.6709 (t0) REVERT: I 960 ASN cc_start: 0.8064 (t0) cc_final: 0.7848 (t0) REVERT: I 1017 GLU cc_start: 0.6899 (tm-30) cc_final: 0.6546 (tm-30) REVERT: I 1081 ILE cc_start: 0.8310 (OUTLIER) cc_final: 0.7980 (mt) REVERT: I 1107 ARG cc_start: 0.7229 (mtt90) cc_final: 0.6830 (mtt90) REVERT: D 55 SER cc_start: 0.6364 (OUTLIER) cc_final: 0.6145 (t) REVERT: D 77 ASN cc_start: 0.7760 (OUTLIER) cc_final: 0.7345 (t0) REVERT: D 85 SER cc_start: 0.6862 (t) cc_final: 0.6415 (p) REVERT: D 212 ASN cc_start: 0.5919 (m-40) cc_final: 0.5662 (m-40) REVERT: D 213 HIS cc_start: 0.7255 (OUTLIER) cc_final: 0.6857 (t70) REVERT: N 45 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.7992 (mt) REVERT: N 71 THR cc_start: 0.7224 (p) cc_final: 0.6693 (t) REVERT: N 196 GLN cc_start: 0.6803 (pt0) cc_final: 0.6282 (pt0) REVERT: J 106 PHE cc_start: 0.7626 (m-80) cc_final: 0.7085 (m-80) REVERT: J 132 GLU cc_start: 0.7608 (tt0) cc_final: 0.7266 (tt0) REVERT: J 138 ASP cc_start: 0.7898 (t0) cc_final: 0.7622 (t0) REVERT: J 167 THR cc_start: 0.7271 (OUTLIER) cc_final: 0.6949 (m) REVERT: J 168 PHE cc_start: 0.7824 (t80) cc_final: 0.7568 (t80) REVERT: J 169 GLU cc_start: 0.6822 (pm20) cc_final: 0.6242 (pm20) REVERT: J 241 LEU cc_start: 0.7737 (tp) cc_final: 0.7524 (tp) REVERT: J 284 THR cc_start: 0.7780 (t) cc_final: 0.7533 (p) REVERT: J 308 VAL cc_start: 0.8025 (p) cc_final: 0.7670 (m) REVERT: J 377 PHE cc_start: 0.6727 (OUTLIER) cc_final: 0.6483 (t80) REVERT: J 401 VAL cc_start: 0.6426 (OUTLIER) cc_final: 0.5992 (m) REVERT: J 533 LEU cc_start: 0.6011 (OUTLIER) cc_final: 0.5558 (tt) REVERT: J 544 ASN cc_start: 0.8149 (p0) cc_final: 0.7863 (p0) REVERT: J 588 THR cc_start: 0.8676 (OUTLIER) cc_final: 0.8345 (p) REVERT: J 602 THR cc_start: 0.8278 (m) cc_final: 0.7786 (p) REVERT: J 710 ASN cc_start: 0.7413 (p0) cc_final: 0.7091 (p0) REVERT: J 732 THR cc_start: 0.8848 (OUTLIER) cc_final: 0.8572 (p) REVERT: J 754 LEU cc_start: 0.7932 (mt) cc_final: 0.7648 (mt) REVERT: J 764 LYS cc_start: 0.8097 (tttt) cc_final: 0.7825 (ttmm) REVERT: J 776 LYS cc_start: 0.7894 (ttpt) cc_final: 0.7666 (ttpt) REVERT: J 904 TYR cc_start: 0.7458 (m-10) cc_final: 0.7063 (m-10) REVERT: J 921 LYS cc_start: 0.8187 (mmmt) cc_final: 0.7824 (mmmt) REVERT: J 933 LYS cc_start: 0.8281 (mtpp) cc_final: 0.8043 (mtpp) REVERT: J 994 ASP cc_start: 0.7613 (m-30) cc_final: 0.6881 (t0) REVERT: J 1002 GLN cc_start: 0.7317 (tt0) cc_final: 0.6894 (tt0) REVERT: J 1017 GLU cc_start: 0.6901 (tm-30) cc_final: 0.6587 (tm-30) REVERT: J 1019 ARG cc_start: 0.7093 (tpt170) cc_final: 0.6820 (tpt170) REVERT: J 1091 ARG cc_start: 0.8046 (ttm-80) cc_final: 0.7842 (tpp80) REVERT: J 1133 VAL cc_start: 0.8452 (OUTLIER) cc_final: 0.8131 (t) REVERT: E 28 THR cc_start: 0.8288 (p) cc_final: 0.8001 (t) REVERT: E 46 GLU cc_start: 0.6257 (tm-30) cc_final: 0.5745 (tm-30) REVERT: E 76 LYS cc_start: 0.8617 (mmtt) cc_final: 0.8131 (mmtm) REVERT: E 77 ASN cc_start: 0.7445 (OUTLIER) cc_final: 0.7226 (t0) REVERT: E 85 SER cc_start: 0.6747 (t) cc_final: 0.6316 (p) REVERT: E 87 ARG cc_start: 0.7560 (OUTLIER) cc_final: 0.7257 (mtm180) REVERT: K 169 GLU cc_start: 0.6837 (pm20) cc_final: 0.6364 (pm20) REVERT: K 189 GLU cc_start: 0.6463 (OUTLIER) cc_final: 0.6101 (pm20) REVERT: K 193 LYS cc_start: 0.7909 (mtpt) cc_final: 0.7610 (mtpt) REVERT: K 204 LYS cc_start: 0.7547 (tptm) cc_final: 0.6364 (tptt) REVERT: K 237 ARG cc_start: 0.7268 (OUTLIER) cc_final: 0.6692 (mtp85) REVERT: K 266 TYR cc_start: 0.7064 (m-80) cc_final: 0.6765 (m-80) REVERT: K 267 VAL cc_start: 0.8112 (OUTLIER) cc_final: 0.7890 (p) REVERT: K 278 LYS cc_start: 0.8408 (OUTLIER) cc_final: 0.7932 (tmtp) REVERT: K 290 ASP cc_start: 0.7256 (t0) cc_final: 0.6949 (t0) REVERT: K 340 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.6951 (pm20) REVERT: K 401 VAL cc_start: 0.6072 (OUTLIER) cc_final: 0.5474 (m) REVERT: K 444 LYS cc_start: 0.5144 (OUTLIER) cc_final: 0.4804 (tptm) REVERT: K 586 ASP cc_start: 0.7170 (t0) cc_final: 0.6878 (m-30) REVERT: K 591 SER cc_start: 0.8249 (t) cc_final: 0.7976 (t) REVERT: K 602 THR cc_start: 0.8642 (m) cc_final: 0.8376 (p) REVERT: K 615 VAL cc_start: 0.8046 (t) cc_final: 0.7690 (m) REVERT: K 644 GLN cc_start: 0.7689 (tp40) cc_final: 0.7071 (tp40) REVERT: K 737 ASP cc_start: 0.7223 (t0) cc_final: 0.6990 (t0) REVERT: K 775 ASP cc_start: 0.7738 (t0) cc_final: 0.7516 (t0) REVERT: K 776 LYS cc_start: 0.8256 (ttpt) cc_final: 0.7902 (ttmm) REVERT: K 779 GLN cc_start: 0.7876 (tp40) cc_final: 0.7167 (tm-30) REVERT: K 868 GLU cc_start: 0.7182 (tp30) cc_final: 0.6810 (tp30) REVERT: K 869 MET cc_start: 0.7991 (mtp) cc_final: 0.7753 (mtm) REVERT: K 875 SER cc_start: 0.8586 (t) cc_final: 0.8138 (p) REVERT: K 933 LYS cc_start: 0.8089 (mtmm) cc_final: 0.7799 (mtmm) REVERT: K 1039 ARG cc_start: 0.7878 (OUTLIER) cc_final: 0.7497 (ptt90) REVERT: F 65 LYS cc_start: 0.8303 (mtpp) cc_final: 0.7878 (tmtt) REVERT: F 76 LYS cc_start: 0.8216 (mttt) cc_final: 0.7973 (mttt) REVERT: F 153 CYS cc_start: 0.1623 (OUTLIER) cc_final: 0.1405 (t) REVERT: F 219 LYS cc_start: 0.6708 (OUTLIER) cc_final: 0.6238 (tmtm) REVERT: P 141 PHE cc_start: 0.7188 (p90) cc_final: 0.6391 (p90) REVERT: L 99 ASN cc_start: 0.7823 (m-40) cc_final: 0.6931 (t0) REVERT: L 189 GLU cc_start: 0.6562 (OUTLIER) cc_final: 0.6102 (pm20) REVERT: L 193 LYS cc_start: 0.7895 (mtmt) cc_final: 0.7475 (mtpt) REVERT: L 267 VAL cc_start: 0.8200 (OUTLIER) cc_final: 0.7915 (p) REVERT: L 271 GLN cc_start: 0.7567 (mt0) cc_final: 0.7211 (mt0) REVERT: L 278 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.7787 (tmtp) REVERT: L 644 GLN cc_start: 0.8013 (tp40) cc_final: 0.7491 (tp40) REVERT: L 656 VAL cc_start: 0.8541 (m) cc_final: 0.8287 (p) REVERT: L 776 LYS cc_start: 0.8391 (ttpt) cc_final: 0.7951 (ttmm) REVERT: L 855 PHE cc_start: 0.7835 (m-10) cc_final: 0.7522 (m-80) REVERT: L 868 GLU cc_start: 0.7166 (tp30) cc_final: 0.6926 (tp30) REVERT: L 872 GLN cc_start: 0.8040 (mt0) cc_final: 0.7713 (tt0) REVERT: L 875 SER cc_start: 0.8628 (t) cc_final: 0.8115 (p) REVERT: L 886 TRP cc_start: 0.7268 (OUTLIER) cc_final: 0.6467 (m-10) REVERT: L 912 THR cc_start: 0.7798 (m) cc_final: 0.7537 (m) REVERT: L 949 GLN cc_start: 0.8388 (mm-40) cc_final: 0.7100 (mm-40) REVERT: L 950 ASP cc_start: 0.7365 (t0) cc_final: 0.6778 (t0) REVERT: L 957 GLN cc_start: 0.7703 (tt0) cc_final: 0.7357 (tt0) REVERT: L 988 GLU cc_start: 0.7427 (tp30) cc_final: 0.6967 (tp30) REVERT: L 1017 GLU cc_start: 0.6721 (tm-30) cc_final: 0.6244 (tm-30) REVERT: L 1039 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.7347 (ptt90) REVERT: L 1135 ASN cc_start: 0.8120 (t0) cc_final: 0.7896 (t0) REVERT: G 39 GLN cc_start: 0.5473 (tm-30) cc_final: 0.5186 (pp30) REVERT: G 43 LYS cc_start: 0.6268 (OUTLIER) cc_final: 0.5981 (ttpm) REVERT: G 111 TYR cc_start: 0.7855 (m-80) cc_final: 0.7046 (m-80) REVERT: G 156 LYS cc_start: 0.6531 (tptt) cc_final: 0.5994 (tppt) REVERT: G 213 HIS cc_start: 0.7273 (OUTLIER) cc_final: 0.6913 (t70) REVERT: G 219 LYS cc_start: 0.7553 (OUTLIER) cc_final: 0.7242 (tmtm) REVERT: Q 128 GLN cc_start: 0.7293 (OUTLIER) cc_final: 0.6877 (pm20) REVERT: M 56 LEU cc_start: 0.8793 (tp) cc_final: 0.8525 (tt) REVERT: M 88 ASP cc_start: 0.7616 (m-30) cc_final: 0.7236 (m-30) REVERT: M 101 ILE cc_start: 0.8308 (OUTLIER) cc_final: 0.7705 (tp) REVERT: M 132 GLU cc_start: 0.6658 (tt0) cc_final: 0.6420 (tt0) REVERT: M 169 GLU cc_start: 0.6907 (pm20) cc_final: 0.6431 (pm20) REVERT: M 177 MET cc_start: 0.5654 (tpt) cc_final: 0.5414 (tpt) REVERT: M 189 GLU cc_start: 0.6604 (OUTLIER) cc_final: 0.6154 (pm20) REVERT: M 193 LYS cc_start: 0.7900 (mtmt) cc_final: 0.7540 (mtpt) REVERT: M 204 LYS cc_start: 0.7841 (tptm) cc_final: 0.7148 (tptp) REVERT: M 239 GLN cc_start: 0.7203 (tp40) cc_final: 0.6820 (tp40) REVERT: M 278 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.8207 (tptm) REVERT: M 284 THR cc_start: 0.8153 (t) cc_final: 0.7869 (p) REVERT: M 289 VAL cc_start: 0.8675 (t) cc_final: 0.8451 (m) REVERT: M 290 ASP cc_start: 0.6988 (t70) cc_final: 0.6788 (t0) REVERT: M 364 ASP cc_start: 0.7023 (t0) cc_final: 0.6811 (t0) REVERT: M 378 LYS cc_start: 0.7359 (tptt) cc_final: 0.7017 (tptp) REVERT: M 386 LYS cc_start: 0.7897 (tmmt) cc_final: 0.7572 (pttm) REVERT: M 401 VAL cc_start: 0.6315 (OUTLIER) cc_final: 0.5796 (m) REVERT: M 586 ASP cc_start: 0.6715 (t0) cc_final: 0.6350 (t0) REVERT: M 596 SER cc_start: 0.8657 (m) cc_final: 0.8099 (p) REVERT: M 726 ILE cc_start: 0.8553 (OUTLIER) cc_final: 0.8230 (mm) REVERT: M 761 THR cc_start: 0.8032 (m) cc_final: 0.7804 (t) REVERT: M 776 LYS cc_start: 0.8126 (ttpt) cc_final: 0.7844 (ttpp) REVERT: M 868 GLU cc_start: 0.7143 (tp30) cc_final: 0.6753 (tp30) REVERT: M 872 GLN cc_start: 0.8134 (mt0) cc_final: 0.7799 (tt0) REVERT: M 875 SER cc_start: 0.8653 (t) cc_final: 0.8170 (p) REVERT: M 928 ASN cc_start: 0.8415 (m-40) cc_final: 0.8040 (m110) REVERT: M 933 LYS cc_start: 0.8236 (mtmm) cc_final: 0.7756 (mtmm) REVERT: M 953 ASN cc_start: 0.7989 (m-40) cc_final: 0.7766 (m110) REVERT: M 957 GLN cc_start: 0.7469 (tt0) cc_final: 0.7159 (tt0) REVERT: M 968 SER cc_start: 0.8235 (m) cc_final: 0.7963 (t) REVERT: M 988 GLU cc_start: 0.7224 (tp30) cc_final: 0.6857 (tp30) REVERT: M 992 GLN cc_start: 0.6997 (tt0) cc_final: 0.6547 (tt0) REVERT: M 1017 GLU cc_start: 0.6713 (tm-30) cc_final: 0.6164 (tm-30) REVERT: M 1031 GLU cc_start: 0.7148 (mt-10) cc_final: 0.6928 (mt-10) REVERT: M 1039 ARG cc_start: 0.7640 (OUTLIER) cc_final: 0.7340 (ptt90) REVERT: M 1076 THR cc_start: 0.8670 (m) cc_final: 0.8415 (t) REVERT: M 1088 HIS cc_start: 0.8507 (m90) cc_final: 0.8281 (m170) REVERT: M 1135 ASN cc_start: 0.8307 (t0) cc_final: 0.8009 (t0) REVERT: H 1 GLU cc_start: 0.5833 (OUTLIER) cc_final: 0.5619 (tm-30) REVERT: H 12 VAL cc_start: 0.6764 (m) cc_final: 0.6466 (p) REVERT: H 47 TRP cc_start: 0.7071 (t60) cc_final: 0.6661 (t60) REVERT: H 65 LYS cc_start: 0.8282 (mtpp) cc_final: 0.7955 (tptp) REVERT: H 121 LEU cc_start: 0.6292 (OUTLIER) cc_final: 0.6064 (tt) outliers start: 478 outliers final: 321 residues processed: 1870 average time/residue: 0.6532 time to fit residues: 2079.7546 Evaluate side-chains 1888 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 1510 time to evaluate : 5.854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 281 GLU Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 538 CYS Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 719 THR Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1042 PHE Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 199 HIS Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 205 HIS Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 281 GLU Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 376 THR Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 433 VAL Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 533 LEU Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 641 ASN Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 738 CYS Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 791 THR Chi-restraints excluded: chain I residue 821 LEU Chi-restraints excluded: chain I residue 856 LYS Chi-restraints excluded: chain I residue 869 MET Chi-restraints excluded: chain I residue 881 THR Chi-restraints excluded: chain I residue 996 LEU Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1120 THR Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain I residue 1134 ASN Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 153 CYS Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 197 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 167 THR Chi-restraints excluded: chain J residue 189 GLU Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 281 GLU Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 305 SER Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 361 CYS Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 377 PHE Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 725 GLU Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 761 THR Chi-restraints excluded: chain J residue 790 LYS Chi-restraints excluded: chain J residue 791 THR Chi-restraints excluded: chain J residue 881 THR Chi-restraints excluded: chain J residue 1050 MET Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1104 VAL Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 87 ARG Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 189 GLU Chi-restraints excluded: chain K residue 237 ARG Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 361 CYS Chi-restraints excluded: chain K residue 364 ASP Chi-restraints excluded: chain K residue 385 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 481 ASN Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 533 LEU Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 592 PHE Chi-restraints excluded: chain K residue 610 VAL Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 705 VAL Chi-restraints excluded: chain K residue 732 THR Chi-restraints excluded: chain K residue 747 THR Chi-restraints excluded: chain K residue 791 THR Chi-restraints excluded: chain K residue 816 SER Chi-restraints excluded: chain K residue 859 THR Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 881 THR Chi-restraints excluded: chain K residue 886 TRP Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1050 MET Chi-restraints excluded: chain K residue 1086 LYS Chi-restraints excluded: chain K residue 1101 HIS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 7 SER Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 153 CYS Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 216 LEU Chi-restraints excluded: chain L residue 231 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 284 THR Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 308 VAL Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 364 ASP Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 481 ASN Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 587 ILE Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 619 GLU Chi-restraints excluded: chain L residue 641 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 723 THR Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 745 ASP Chi-restraints excluded: chain L residue 791 THR Chi-restraints excluded: chain L residue 816 SER Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain L residue 878 LEU Chi-restraints excluded: chain L residue 886 TRP Chi-restraints excluded: chain L residue 979 ASP Chi-restraints excluded: chain L residue 1039 ARG Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1101 HIS Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 7 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 128 GLN Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 101 ILE Chi-restraints excluded: chain M residue 166 CYS Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 245 HIS Chi-restraints excluded: chain M residue 267 VAL Chi-restraints excluded: chain M residue 271 GLN Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 281 GLU Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 360 ASN Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 371 LEU Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 495 TYR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 533 LEU Chi-restraints excluded: chain M residue 539 VAL Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 591 SER Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 709 ASN Chi-restraints excluded: chain M residue 719 THR Chi-restraints excluded: chain M residue 726 ILE Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 791 THR Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 881 THR Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1101 HIS Chi-restraints excluded: chain M residue 1114 ILE Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 1 GLU Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 85 SER Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 68 ASN Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 93 ARG Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 822 optimal weight: 4.9990 chunk 96 optimal weight: 1.9990 chunk 486 optimal weight: 0.7980 chunk 623 optimal weight: 0.0000 chunk 482 optimal weight: 0.0870 chunk 718 optimal weight: 7.9990 chunk 476 optimal weight: 0.2980 chunk 850 optimal weight: 2.9990 chunk 532 optimal weight: 0.5980 chunk 518 optimal weight: 0.9980 chunk 392 optimal weight: 0.9980 overall best weight: 0.3562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 751 ASN B 935 GLN ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 334 ASN ** I 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 919 ASN ** I1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 199 HIS ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 388 ASN J 919 ASN J 935 GLN J 957 GLN ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 954 HIS ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 168 ASN ** L 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 394 ASN ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 657 ASN ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 388 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 960 ASN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6947 moved from start: 0.4352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 70808 Z= 0.168 Angle : 0.596 12.692 96505 Z= 0.302 Chirality : 0.045 0.319 11087 Planarity : 0.005 0.081 12421 Dihedral : 6.618 67.616 10873 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 12.18 Ramachandran Plot: Outliers : 0.07 % Allowed : 9.74 % Favored : 90.19 % Rotamer: Outliers : 5.17 % Allowed : 20.97 % Favored : 73.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -2.33 (0.09), residues: 8766 helix: 0.43 (0.15), residues: 1308 sheet: -0.80 (0.11), residues: 2088 loop : -2.51 (0.08), residues: 5370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRP A 47 HIS 0.010 0.001 HIS K1083 PHE 0.032 0.001 PHE L 140 TYR 0.025 0.001 TYR M 170 ARG 0.010 0.000 ARG R 76 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1908 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 1516 time to evaluate : 5.766 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: B 95 ILE cc_start: 0.7804 (OUTLIER) cc_final: 0.7585 (pt) REVERT: B 105 ILE cc_start: 0.8109 (mp) cc_final: 0.7842 (mp) REVERT: B 138 ASP cc_start: 0.7716 (t0) cc_final: 0.7382 (t0) REVERT: B 167 THR cc_start: 0.7238 (OUTLIER) cc_final: 0.6889 (m) REVERT: B 169 GLU cc_start: 0.6973 (pm20) cc_final: 0.6392 (pm20) REVERT: B 266 TYR cc_start: 0.7392 (m-80) cc_final: 0.7071 (m-80) REVERT: B 271 GLN cc_start: 0.8093 (mt0) cc_final: 0.7804 (mt0) REVERT: B 276 LEU cc_start: 0.8362 (tp) cc_final: 0.8135 (tp) REVERT: B 339 ASP cc_start: 0.7252 (t0) cc_final: 0.7046 (t0) REVERT: B 346 ARG cc_start: 0.7753 (mtt90) cc_final: 0.7543 (mtt90) REVERT: B 360 ASN cc_start: 0.8206 (p0) cc_final: 0.7882 (p0) REVERT: B 376 THR cc_start: 0.6902 (t) cc_final: 0.5907 (p) REVERT: B 378 LYS cc_start: 0.7714 (tptm) cc_final: 0.7425 (tptm) REVERT: B 401 VAL cc_start: 0.6265 (OUTLIER) cc_final: 0.5539 (m) REVERT: B 424 LYS cc_start: 0.7569 (tppp) cc_final: 0.7309 (tttm) REVERT: B 495 TYR cc_start: 0.6397 (OUTLIER) cc_final: 0.5736 (p90) REVERT: B 517 LEU cc_start: 0.7718 (OUTLIER) cc_final: 0.7419 (pp) REVERT: B 533 LEU cc_start: 0.5902 (OUTLIER) cc_final: 0.5542 (tt) REVERT: B 559 PHE cc_start: 0.8560 (m-10) cc_final: 0.8336 (m-10) REVERT: B 586 ASP cc_start: 0.6682 (t0) cc_final: 0.6446 (t0) REVERT: B 588 THR cc_start: 0.8626 (OUTLIER) cc_final: 0.8132 (p) REVERT: B 602 THR cc_start: 0.8206 (m) cc_final: 0.7952 (p) REVERT: B 732 THR cc_start: 0.8939 (OUTLIER) cc_final: 0.8691 (p) REVERT: B 754 LEU cc_start: 0.7837 (mt) cc_final: 0.7577 (mt) REVERT: B 764 LYS cc_start: 0.8133 (tttt) cc_final: 0.7783 (ttmm) REVERT: B 776 LYS cc_start: 0.8147 (ttpt) cc_final: 0.7833 (ttpt) REVERT: B 864 LEU cc_start: 0.8307 (tp) cc_final: 0.8063 (tt) REVERT: B 869 MET cc_start: 0.8235 (OUTLIER) cc_final: 0.7909 (mtp) REVERT: B 875 SER cc_start: 0.8580 (t) cc_final: 0.8014 (p) REVERT: B 904 TYR cc_start: 0.7727 (m-10) cc_final: 0.7445 (m-10) REVERT: B 949 GLN cc_start: 0.7816 (mm-40) cc_final: 0.7173 (mm-40) REVERT: B 960 ASN cc_start: 0.7685 (t0) cc_final: 0.7351 (t0) REVERT: B 1039 ARG cc_start: 0.7822 (OUTLIER) cc_final: 0.7564 (ptt90) REVERT: B 1051 SER cc_start: 0.8192 (t) cc_final: 0.7963 (m) REVERT: B 1073 LYS cc_start: 0.8197 (ttpt) cc_final: 0.7858 (mtpp) REVERT: B 1084 ASP cc_start: 0.7617 (m-30) cc_final: 0.7238 (m-30) REVERT: B 1107 ARG cc_start: 0.7071 (mmm-85) cc_final: 0.6123 (mtm-85) REVERT: A 85 SER cc_start: 0.6687 (t) cc_final: 0.6440 (m) REVERT: A 113 PHE cc_start: 0.5956 (m-10) cc_final: 0.5678 (m-10) REVERT: A 121 LEU cc_start: 0.6432 (mt) cc_final: 0.6102 (mt) REVERT: A 167 TRP cc_start: 0.6947 (m100) cc_final: 0.6728 (m100) REVERT: C 94 SER cc_start: 0.6763 (t) cc_final: 0.6516 (p) REVERT: I 92 PHE cc_start: 0.7726 (t80) cc_final: 0.7433 (t80) REVERT: I 113 LYS cc_start: 0.7771 (mtmm) cc_final: 0.7267 (mtmm) REVERT: I 132 GLU cc_start: 0.7574 (tt0) cc_final: 0.7262 (tt0) REVERT: I 169 GLU cc_start: 0.6697 (pm20) cc_final: 0.6460 (pm20) REVERT: I 267 VAL cc_start: 0.8357 (OUTLIER) cc_final: 0.8040 (p) REVERT: I 278 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8060 (tmtp) REVERT: I 290 ASP cc_start: 0.7114 (t70) cc_final: 0.6684 (t0) REVERT: I 317 ASN cc_start: 0.7318 (m-40) cc_final: 0.7112 (m-40) REVERT: I 340 GLU cc_start: 0.7257 (pm20) cc_final: 0.6941 (pm20) REVERT: I 346 ARG cc_start: 0.7653 (mtt90) cc_final: 0.7408 (mtt90) REVERT: I 400 PHE cc_start: 0.5684 (OUTLIER) cc_final: 0.5378 (p90) REVERT: I 401 VAL cc_start: 0.6125 (OUTLIER) cc_final: 0.5472 (m) REVERT: I 465 GLU cc_start: 0.7790 (tt0) cc_final: 0.7424 (pt0) REVERT: I 517 LEU cc_start: 0.7639 (OUTLIER) cc_final: 0.7202 (pp) REVERT: I 544 ASN cc_start: 0.7749 (t0) cc_final: 0.7298 (t0) REVERT: I 572 THR cc_start: 0.7297 (t) cc_final: 0.6226 (m) REVERT: I 602 THR cc_start: 0.8091 (m) cc_final: 0.7654 (p) REVERT: I 643 PHE cc_start: 0.7487 (t80) cc_final: 0.7285 (t80) REVERT: I 698 SER cc_start: 0.8498 (t) cc_final: 0.8065 (p) REVERT: I 710 ASN cc_start: 0.7836 (p0) cc_final: 0.7545 (p0) REVERT: I 764 LYS cc_start: 0.7864 (tttt) cc_final: 0.7544 (mtpt) REVERT: I 823 PHE cc_start: 0.7645 (m-80) cc_final: 0.7406 (m-10) REVERT: I 869 MET cc_start: 0.8155 (mtp) cc_final: 0.7870 (mtt) REVERT: I 950 ASP cc_start: 0.7139 (t0) cc_final: 0.6656 (t0) REVERT: I 960 ASN cc_start: 0.8025 (t0) cc_final: 0.7804 (t0) REVERT: I 1002 GLN cc_start: 0.7352 (OUTLIER) cc_final: 0.6949 (mp10) REVERT: I 1017 GLU cc_start: 0.6908 (tm-30) cc_final: 0.6561 (tm-30) REVERT: I 1081 ILE cc_start: 0.8281 (OUTLIER) cc_final: 0.7977 (mt) REVERT: I 1107 ARG cc_start: 0.7170 (mtt90) cc_final: 0.6741 (mtt90) REVERT: D 55 SER cc_start: 0.6284 (OUTLIER) cc_final: 0.6062 (t) REVERT: D 77 ASN cc_start: 0.7722 (OUTLIER) cc_final: 0.7288 (t0) REVERT: D 85 SER cc_start: 0.6838 (t) cc_final: 0.6399 (p) REVERT: D 87 ARG cc_start: 0.6881 (mtm-85) cc_final: 0.6280 (mtm-85) REVERT: D 212 ASN cc_start: 0.5878 (m-40) cc_final: 0.5606 (m-40) REVERT: D 213 HIS cc_start: 0.7157 (OUTLIER) cc_final: 0.6795 (t70) REVERT: N 45 LEU cc_start: 0.8413 (OUTLIER) cc_final: 0.7943 (mt) REVERT: N 71 THR cc_start: 0.7092 (p) cc_final: 0.6494 (t) REVERT: N 196 GLN cc_start: 0.6809 (pt0) cc_final: 0.6428 (pt0) REVERT: J 106 PHE cc_start: 0.7612 (m-80) cc_final: 0.7058 (m-80) REVERT: J 138 ASP cc_start: 0.7864 (t0) cc_final: 0.7575 (t0) REVERT: J 168 PHE cc_start: 0.7719 (t80) cc_final: 0.7456 (t80) REVERT: J 169 GLU cc_start: 0.6675 (pm20) cc_final: 0.6043 (pm20) REVERT: J 241 LEU cc_start: 0.7753 (tp) cc_final: 0.7547 (tp) REVERT: J 308 VAL cc_start: 0.8003 (p) cc_final: 0.7530 (m) REVERT: J 377 PHE cc_start: 0.6632 (OUTLIER) cc_final: 0.6386 (t80) REVERT: J 401 VAL cc_start: 0.6424 (OUTLIER) cc_final: 0.6011 (m) REVERT: J 533 LEU cc_start: 0.6102 (OUTLIER) cc_final: 0.5894 (tt) REVERT: J 544 ASN cc_start: 0.8019 (p0) cc_final: 0.7727 (p0) REVERT: J 588 THR cc_start: 0.8620 (OUTLIER) cc_final: 0.8281 (p) REVERT: J 602 THR cc_start: 0.8240 (m) cc_final: 0.7750 (p) REVERT: J 643 PHE cc_start: 0.8038 (t80) cc_final: 0.7785 (t80) REVERT: J 698 SER cc_start: 0.8502 (t) cc_final: 0.8006 (p) REVERT: J 710 ASN cc_start: 0.7366 (p0) cc_final: 0.7010 (p0) REVERT: J 732 THR cc_start: 0.8775 (OUTLIER) cc_final: 0.8491 (p) REVERT: J 754 LEU cc_start: 0.7882 (mt) cc_final: 0.7593 (mt) REVERT: J 764 LYS cc_start: 0.8050 (tttt) cc_final: 0.7791 (ttmm) REVERT: J 776 LYS cc_start: 0.7886 (ttpt) cc_final: 0.7646 (ttpt) REVERT: J 904 TYR cc_start: 0.7428 (m-10) cc_final: 0.6953 (m-10) REVERT: J 921 LYS cc_start: 0.8166 (mmmt) cc_final: 0.7805 (mmmt) REVERT: J 933 LYS cc_start: 0.8213 (mtpp) cc_final: 0.7983 (mtpp) REVERT: J 1017 GLU cc_start: 0.6873 (tm-30) cc_final: 0.6588 (tm-30) REVERT: J 1019 ARG cc_start: 0.7081 (tpt170) cc_final: 0.6731 (tpt170) REVERT: J 1091 ARG cc_start: 0.8017 (ttm-80) cc_final: 0.7803 (ttm170) REVERT: J 1133 VAL cc_start: 0.8432 (OUTLIER) cc_final: 0.8101 (t) REVERT: E 28 THR cc_start: 0.8256 (p) cc_final: 0.7961 (t) REVERT: E 46 GLU cc_start: 0.6153 (tm-30) cc_final: 0.5657 (tm-30) REVERT: E 76 LYS cc_start: 0.8548 (mmtt) cc_final: 0.8056 (mmtm) REVERT: E 77 ASN cc_start: 0.7427 (OUTLIER) cc_final: 0.7104 (t0) REVERT: E 85 SER cc_start: 0.6736 (t) cc_final: 0.6314 (p) REVERT: E 87 ARG cc_start: 0.7555 (OUTLIER) cc_final: 0.7205 (mtm180) REVERT: K 102 ARG cc_start: 0.7023 (ptm160) cc_final: 0.6672 (ptp-110) REVERT: K 105 ILE cc_start: 0.8031 (mp) cc_final: 0.7815 (mm) REVERT: K 169 GLU cc_start: 0.6526 (pm20) cc_final: 0.6130 (pm20) REVERT: K 204 LYS cc_start: 0.7526 (tptm) cc_final: 0.6295 (tptt) REVERT: K 237 ARG cc_start: 0.7229 (OUTLIER) cc_final: 0.6702 (mtp85) REVERT: K 267 VAL cc_start: 0.8124 (OUTLIER) cc_final: 0.7897 (p) REVERT: K 278 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.7782 (tmtp) REVERT: K 290 ASP cc_start: 0.7219 (t0) cc_final: 0.6976 (t0) REVERT: K 308 VAL cc_start: 0.7346 (OUTLIER) cc_final: 0.6416 (t) REVERT: K 340 GLU cc_start: 0.7245 (OUTLIER) cc_final: 0.6974 (pm20) REVERT: K 401 VAL cc_start: 0.6030 (OUTLIER) cc_final: 0.5491 (m) REVERT: K 444 LYS cc_start: 0.5106 (OUTLIER) cc_final: 0.4802 (tptm) REVERT: K 602 THR cc_start: 0.8625 (m) cc_final: 0.8320 (p) REVERT: K 615 VAL cc_start: 0.8011 (t) cc_final: 0.7651 (m) REVERT: K 644 GLN cc_start: 0.7663 (tp40) cc_final: 0.7001 (tp40) REVERT: K 675 GLN cc_start: 0.6917 (mm-40) cc_final: 0.6587 (mm-40) REVERT: K 698 SER cc_start: 0.8585 (t) cc_final: 0.8118 (p) REVERT: K 708 SER cc_start: 0.8240 (OUTLIER) cc_final: 0.8012 (p) REVERT: K 737 ASP cc_start: 0.7158 (t0) cc_final: 0.6866 (t0) REVERT: K 776 LYS cc_start: 0.8234 (ttpt) cc_final: 0.7879 (ttmm) REVERT: K 868 GLU cc_start: 0.7160 (tp30) cc_final: 0.6744 (tp30) REVERT: K 875 SER cc_start: 0.8517 (t) cc_final: 0.8076 (p) REVERT: K 933 LYS cc_start: 0.8076 (mtmm) cc_final: 0.7787 (mtmm) REVERT: K 1017 GLU cc_start: 0.6802 (tm-30) cc_final: 0.6499 (tm-30) REVERT: K 1039 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7514 (ptt90) REVERT: K 1054 GLN cc_start: 0.8292 (mm-40) cc_final: 0.8017 (mm-40) REVERT: K 1135 ASN cc_start: 0.8418 (t0) cc_final: 0.8106 (t0) REVERT: F 65 LYS cc_start: 0.8233 (mtpp) cc_final: 0.7812 (tmtt) REVERT: F 76 LYS cc_start: 0.8179 (mttt) cc_final: 0.7928 (mttt) REVERT: F 153 CYS cc_start: 0.1062 (OUTLIER) cc_final: 0.0711 (t) REVERT: F 219 LYS cc_start: 0.6698 (OUTLIER) cc_final: 0.6213 (tmtm) REVERT: L 188 ARG cc_start: 0.7063 (ptp-170) cc_final: 0.6743 (ptp-170) REVERT: L 193 LYS cc_start: 0.7899 (mtmt) cc_final: 0.7524 (mtpt) REVERT: L 267 VAL cc_start: 0.8191 (OUTLIER) cc_final: 0.7927 (p) REVERT: L 271 GLN cc_start: 0.7563 (mt0) cc_final: 0.7295 (mt0) REVERT: L 278 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.7778 (tmtp) REVERT: L 340 GLU cc_start: 0.7175 (pp20) cc_final: 0.6614 (pp20) REVERT: L 386 LYS cc_start: 0.8482 (ttpt) cc_final: 0.8215 (pttm) REVERT: L 644 GLN cc_start: 0.8010 (tp40) cc_final: 0.7485 (tp40) REVERT: L 656 VAL cc_start: 0.8544 (m) cc_final: 0.8287 (p) REVERT: L 776 LYS cc_start: 0.8372 (ttpt) cc_final: 0.7937 (ttmm) REVERT: L 855 PHE cc_start: 0.7828 (m-10) cc_final: 0.7547 (m-80) REVERT: L 868 GLU cc_start: 0.7124 (tp30) cc_final: 0.6886 (tp30) REVERT: L 872 GLN cc_start: 0.7967 (mt0) cc_final: 0.7665 (tt0) REVERT: L 875 SER cc_start: 0.8562 (t) cc_final: 0.8094 (p) REVERT: L 886 TRP cc_start: 0.7177 (OUTLIER) cc_final: 0.5981 (m100) REVERT: L 912 THR cc_start: 0.7761 (m) cc_final: 0.7521 (m) REVERT: L 921 LYS cc_start: 0.8045 (mmmt) cc_final: 0.7839 (mmmt) REVERT: L 949 GLN cc_start: 0.8378 (mm-40) cc_final: 0.7758 (mm-40) REVERT: L 950 ASP cc_start: 0.7376 (t0) cc_final: 0.6792 (t0) REVERT: L 957 GLN cc_start: 0.7694 (tt0) cc_final: 0.7377 (tt0) REVERT: L 988 GLU cc_start: 0.7412 (tp30) cc_final: 0.6971 (tp30) REVERT: L 1017 GLU cc_start: 0.6691 (tm-30) cc_final: 0.6239 (tm-30) REVERT: L 1135 ASN cc_start: 0.8100 (t0) cc_final: 0.7873 (t0) REVERT: G 39 GLN cc_start: 0.5619 (tm-30) cc_final: 0.5374 (pp30) REVERT: G 43 LYS cc_start: 0.6163 (OUTLIER) cc_final: 0.5895 (ttpm) REVERT: G 111 TYR cc_start: 0.7828 (m-80) cc_final: 0.7023 (m-80) REVERT: G 156 LYS cc_start: 0.6528 (tptt) cc_final: 0.5933 (tppt) REVERT: G 213 HIS cc_start: 0.7115 (OUTLIER) cc_final: 0.6743 (t70) REVERT: G 219 LYS cc_start: 0.7609 (OUTLIER) cc_final: 0.7291 (tmtm) REVERT: Q 128 GLN cc_start: 0.7465 (OUTLIER) cc_final: 0.7092 (pm20) REVERT: M 56 LEU cc_start: 0.8795 (tp) cc_final: 0.8519 (tt) REVERT: M 88 ASP cc_start: 0.7597 (m-30) cc_final: 0.7190 (m-30) REVERT: M 101 ILE cc_start: 0.8255 (OUTLIER) cc_final: 0.7900 (tp) REVERT: M 132 GLU cc_start: 0.6678 (tt0) cc_final: 0.6463 (tt0) REVERT: M 169 GLU cc_start: 0.6709 (pm20) cc_final: 0.6196 (pm20) REVERT: M 172 SER cc_start: 0.7829 (m) cc_final: 0.7382 (t) REVERT: M 189 GLU cc_start: 0.6483 (OUTLIER) cc_final: 0.6088 (pm20) REVERT: M 193 LYS cc_start: 0.7894 (mtmt) cc_final: 0.7508 (mtpt) REVERT: M 204 LYS cc_start: 0.7787 (tptm) cc_final: 0.7240 (tptp) REVERT: M 278 LYS cc_start: 0.8395 (OUTLIER) cc_final: 0.8134 (tptp) REVERT: M 289 VAL cc_start: 0.8593 (t) cc_final: 0.8374 (m) REVERT: M 290 ASP cc_start: 0.6940 (t70) cc_final: 0.6726 (t0) REVERT: M 293 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8479 (mp) REVERT: M 364 ASP cc_start: 0.7036 (t0) cc_final: 0.6763 (t0) REVERT: M 377 PHE cc_start: 0.6461 (OUTLIER) cc_final: 0.6228 (t80) REVERT: M 386 LYS cc_start: 0.7804 (tmmt) cc_final: 0.7520 (pttm) REVERT: M 401 VAL cc_start: 0.6246 (OUTLIER) cc_final: 0.5726 (m) REVERT: M 586 ASP cc_start: 0.6740 (t0) cc_final: 0.6342 (t0) REVERT: M 596 SER cc_start: 0.8630 (m) cc_final: 0.8020 (p) REVERT: M 619 GLU cc_start: 0.6232 (mt-10) cc_final: 0.6031 (mt-10) REVERT: M 656 VAL cc_start: 0.8525 (p) cc_final: 0.8277 (t) REVERT: M 697 MET cc_start: 0.7411 (mtp) cc_final: 0.7191 (mtm) REVERT: M 726 ILE cc_start: 0.8541 (OUTLIER) cc_final: 0.8245 (mm) REVERT: M 776 LYS cc_start: 0.8109 (ttpt) cc_final: 0.7832 (ttpp) REVERT: M 868 GLU cc_start: 0.7146 (tp30) cc_final: 0.6715 (tp30) REVERT: M 872 GLN cc_start: 0.8158 (mt0) cc_final: 0.7782 (tt0) REVERT: M 875 SER cc_start: 0.8629 (t) cc_final: 0.8200 (p) REVERT: M 928 ASN cc_start: 0.8414 (m-40) cc_final: 0.8159 (m110) REVERT: M 933 LYS cc_start: 0.8181 (mtmm) cc_final: 0.7699 (mtmm) REVERT: M 953 ASN cc_start: 0.7965 (m-40) cc_final: 0.7738 (m110) REVERT: M 957 GLN cc_start: 0.7451 (tt0) cc_final: 0.7136 (tt0) REVERT: M 968 SER cc_start: 0.8140 (m) cc_final: 0.7855 (t) REVERT: M 988 GLU cc_start: 0.7204 (tp30) cc_final: 0.6835 (tp30) REVERT: M 1017 GLU cc_start: 0.6825 (tm-30) cc_final: 0.6255 (tm-30) REVERT: M 1039 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.7167 (ptt90) REVERT: M 1135 ASN cc_start: 0.8249 (t0) cc_final: 0.7960 (t0) REVERT: H 12 VAL cc_start: 0.6798 (m) cc_final: 0.6318 (p) REVERT: H 47 TRP cc_start: 0.7036 (t60) cc_final: 0.6588 (t60) REVERT: H 65 LYS cc_start: 0.8225 (mtpp) cc_final: 0.7935 (tptp) REVERT: H 121 LEU cc_start: 0.6233 (OUTLIER) cc_final: 0.6010 (tt) outliers start: 392 outliers final: 286 residues processed: 1782 average time/residue: 0.6585 time to fit residues: 1997.2291 Evaluate side-chains 1829 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 1487 time to evaluate : 5.711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 206 THR Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 663 ASP Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 719 THR Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 199 HIS Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 791 THR Chi-restraints excluded: chain I residue 821 LEU Chi-restraints excluded: chain I residue 886 TRP Chi-restraints excluded: chain I residue 1002 GLN Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 121 LEU Chi-restraints excluded: chain D residue 153 CYS Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 30 LYS Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 199 HIS Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 108 THR Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 189 GLU Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 361 CYS Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 377 PHE Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 394 ASN Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 619 GLU Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 909 ILE Chi-restraints excluded: chain J residue 1050 MET Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1104 VAL Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 87 ARG Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 199 HIS Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 188 ARG Chi-restraints excluded: chain K residue 237 ARG Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 385 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 533 LEU Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 592 PHE Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 705 VAL Chi-restraints excluded: chain K residue 708 SER Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 934 ILE Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1086 LYS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 7 SER Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 153 CYS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 216 LEU Chi-restraints excluded: chain L residue 231 ILE Chi-restraints excluded: chain L residue 235 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 308 VAL Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 370 ASN Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 468 ILE Chi-restraints excluded: chain L residue 495 TYR Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 533 LEU Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 551 VAL Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 619 GLU Chi-restraints excluded: chain L residue 657 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 708 SER Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 745 ASP Chi-restraints excluded: chain L residue 775 ASP Chi-restraints excluded: chain L residue 816 SER Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain L residue 878 LEU Chi-restraints excluded: chain L residue 886 TRP Chi-restraints excluded: chain L residue 934 ILE Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 7 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 128 GLN Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 101 ILE Chi-restraints excluded: chain M residue 166 CYS Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 245 HIS Chi-restraints excluded: chain M residue 271 GLN Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 360 ASN Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 371 LEU Chi-restraints excluded: chain M residue 377 PHE Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 495 TYR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 537 LYS Chi-restraints excluded: chain M residue 539 VAL Chi-restraints excluded: chain M residue 551 VAL Chi-restraints excluded: chain M residue 553 THR Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 591 SER Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 726 ILE Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 791 THR Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 881 THR Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 29 PHE Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 213 HIS Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 68 ASN Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 93 ARG Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 525 optimal weight: 2.9990 chunk 339 optimal weight: 0.9980 chunk 507 optimal weight: 0.0970 chunk 256 optimal weight: 4.9990 chunk 167 optimal weight: 5.9990 chunk 164 optimal weight: 0.0010 chunk 540 optimal weight: 1.9990 chunk 579 optimal weight: 2.9990 chunk 420 optimal weight: 0.0970 chunk 79 optimal weight: 0.7980 chunk 668 optimal weight: 0.9990 overall best weight: 0.3982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 935 GLN ** I1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 414 GLN ** J 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 919 ASN J 935 GLN ** J 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1002 GLN ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 450 ASN ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 641 ASN L1071 GLN ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 128 GLN ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 779 GLN M 957 GLN M 960 ASN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6946 moved from start: 0.4455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 70808 Z= 0.174 Angle : 0.603 13.438 96505 Z= 0.305 Chirality : 0.045 0.651 11087 Planarity : 0.005 0.062 12421 Dihedral : 6.514 68.018 10867 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 12.44 Ramachandran Plot: Outliers : 0.07 % Allowed : 10.44 % Favored : 89.49 % Rotamer: Outliers : 5.21 % Allowed : 21.51 % Favored : 73.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -2.21 (0.09), residues: 8766 helix: 0.54 (0.15), residues: 1308 sheet: -0.68 (0.12), residues: 2028 loop : -2.44 (0.08), residues: 5430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP D 47 HIS 0.011 0.001 HIS K1083 PHE 0.033 0.001 PHE L 140 TYR 0.037 0.001 TYR L 904 ARG 0.012 0.000 ARG R 76 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1891 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 1496 time to evaluate : 5.827 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: B 65 PHE cc_start: 0.8108 (m-10) cc_final: 0.7855 (m-10) REVERT: B 95 ILE cc_start: 0.7827 (OUTLIER) cc_final: 0.7612 (pt) REVERT: B 138 ASP cc_start: 0.7694 (t0) cc_final: 0.7399 (t0) REVERT: B 167 THR cc_start: 0.7201 (OUTLIER) cc_final: 0.6811 (m) REVERT: B 169 GLU cc_start: 0.6965 (pm20) cc_final: 0.6435 (pm20) REVERT: B 266 TYR cc_start: 0.7375 (m-80) cc_final: 0.7082 (m-80) REVERT: B 271 GLN cc_start: 0.8087 (mt0) cc_final: 0.7787 (mt0) REVERT: B 276 LEU cc_start: 0.8367 (tp) cc_final: 0.8159 (tp) REVERT: B 346 ARG cc_start: 0.7779 (mtt90) cc_final: 0.7575 (mtt90) REVERT: B 376 THR cc_start: 0.6927 (t) cc_final: 0.5930 (p) REVERT: B 378 LYS cc_start: 0.7697 (tptm) cc_final: 0.7416 (tptm) REVERT: B 401 VAL cc_start: 0.6242 (OUTLIER) cc_final: 0.5584 (m) REVERT: B 424 LYS cc_start: 0.7569 (tppp) cc_final: 0.7314 (tttm) REVERT: B 495 TYR cc_start: 0.6405 (OUTLIER) cc_final: 0.5718 (p90) REVERT: B 517 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7386 (pp) REVERT: B 533 LEU cc_start: 0.5670 (OUTLIER) cc_final: 0.5302 (tt) REVERT: B 559 PHE cc_start: 0.8572 (m-10) cc_final: 0.8344 (m-10) REVERT: B 586 ASP cc_start: 0.6621 (t0) cc_final: 0.6358 (t0) REVERT: B 588 THR cc_start: 0.8665 (OUTLIER) cc_final: 0.8187 (p) REVERT: B 602 THR cc_start: 0.8188 (m) cc_final: 0.7953 (p) REVERT: B 732 THR cc_start: 0.8949 (OUTLIER) cc_final: 0.8708 (p) REVERT: B 754 LEU cc_start: 0.7719 (mt) cc_final: 0.7452 (mt) REVERT: B 764 LYS cc_start: 0.8148 (tttt) cc_final: 0.7795 (ttmm) REVERT: B 775 ASP cc_start: 0.7654 (t0) cc_final: 0.7400 (t0) REVERT: B 776 LYS cc_start: 0.8145 (ttpt) cc_final: 0.7850 (ttpt) REVERT: B 869 MET cc_start: 0.8241 (OUTLIER) cc_final: 0.7921 (mtp) REVERT: B 875 SER cc_start: 0.8576 (t) cc_final: 0.8023 (p) REVERT: B 902 MET cc_start: 0.8194 (tpp) cc_final: 0.7983 (tpp) REVERT: B 904 TYR cc_start: 0.7734 (m-10) cc_final: 0.7465 (m-10) REVERT: B 923 ILE cc_start: 0.8362 (mm) cc_final: 0.8147 (mt) REVERT: B 949 GLN cc_start: 0.7826 (mm-40) cc_final: 0.7174 (mm-40) REVERT: B 960 ASN cc_start: 0.7723 (t0) cc_final: 0.7345 (t0) REVERT: B 1039 ARG cc_start: 0.7835 (OUTLIER) cc_final: 0.7598 (ptt90) REVERT: B 1051 SER cc_start: 0.8194 (t) cc_final: 0.7980 (m) REVERT: B 1073 LYS cc_start: 0.8154 (ttpt) cc_final: 0.7831 (mtpp) REVERT: B 1084 ASP cc_start: 0.7581 (m-30) cc_final: 0.7210 (m-30) REVERT: B 1107 ARG cc_start: 0.7118 (mmm-85) cc_final: 0.6237 (mtm-85) REVERT: A 76 LYS cc_start: 0.8360 (mmtm) cc_final: 0.8146 (mmtt) REVERT: A 85 SER cc_start: 0.6661 (t) cc_final: 0.6416 (m) REVERT: A 113 PHE cc_start: 0.6007 (m-10) cc_final: 0.5765 (m-10) REVERT: A 121 LEU cc_start: 0.6406 (mt) cc_final: 0.6082 (mt) REVERT: A 167 TRP cc_start: 0.6947 (m100) cc_final: 0.6725 (m100) REVERT: C 94 SER cc_start: 0.6767 (t) cc_final: 0.6530 (p) REVERT: I 92 PHE cc_start: 0.7712 (t80) cc_final: 0.7433 (t80) REVERT: I 105 ILE cc_start: 0.8107 (OUTLIER) cc_final: 0.7691 (mp) REVERT: I 113 LYS cc_start: 0.7677 (mtmm) cc_final: 0.7109 (mtmm) REVERT: I 132 GLU cc_start: 0.7492 (tt0) cc_final: 0.7154 (tt0) REVERT: I 169 GLU cc_start: 0.6647 (pm20) cc_final: 0.6310 (pm20) REVERT: I 267 VAL cc_start: 0.8340 (OUTLIER) cc_final: 0.8051 (p) REVERT: I 278 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8048 (tmtp) REVERT: I 290 ASP cc_start: 0.7122 (t70) cc_final: 0.6691 (t0) REVERT: I 317 ASN cc_start: 0.7311 (m-40) cc_final: 0.7096 (m-40) REVERT: I 340 GLU cc_start: 0.7230 (pm20) cc_final: 0.6930 (pm20) REVERT: I 346 ARG cc_start: 0.7715 (mtt90) cc_final: 0.7438 (mtt90) REVERT: I 400 PHE cc_start: 0.5755 (OUTLIER) cc_final: 0.5453 (p90) REVERT: I 401 VAL cc_start: 0.6139 (OUTLIER) cc_final: 0.5499 (m) REVERT: I 465 GLU cc_start: 0.7783 (tt0) cc_final: 0.7442 (pt0) REVERT: I 517 LEU cc_start: 0.7637 (OUTLIER) cc_final: 0.7231 (pp) REVERT: I 602 THR cc_start: 0.8131 (m) cc_final: 0.7674 (p) REVERT: I 643 PHE cc_start: 0.7472 (t80) cc_final: 0.7265 (t80) REVERT: I 698 SER cc_start: 0.8507 (t) cc_final: 0.8059 (p) REVERT: I 710 ASN cc_start: 0.7866 (p0) cc_final: 0.7578 (p0) REVERT: I 764 LYS cc_start: 0.7760 (tttt) cc_final: 0.7473 (mtpt) REVERT: I 869 MET cc_start: 0.8159 (mtp) cc_final: 0.7876 (mtt) REVERT: I 960 ASN cc_start: 0.8029 (t0) cc_final: 0.7799 (t0) REVERT: I 1017 GLU cc_start: 0.6909 (tm-30) cc_final: 0.6562 (tm-30) REVERT: I 1081 ILE cc_start: 0.8299 (OUTLIER) cc_final: 0.7987 (mt) REVERT: I 1107 ARG cc_start: 0.7207 (mtt90) cc_final: 0.6765 (mtt90) REVERT: D 55 SER cc_start: 0.6272 (OUTLIER) cc_final: 0.6055 (t) REVERT: D 77 ASN cc_start: 0.7719 (OUTLIER) cc_final: 0.7307 (t0) REVERT: D 85 SER cc_start: 0.6829 (t) cc_final: 0.6414 (p) REVERT: D 87 ARG cc_start: 0.6872 (mtm-85) cc_final: 0.6261 (mtm-85) REVERT: D 212 ASN cc_start: 0.5856 (m-40) cc_final: 0.5584 (m-40) REVERT: D 213 HIS cc_start: 0.7308 (OUTLIER) cc_final: 0.6938 (t70) REVERT: N 45 LEU cc_start: 0.8411 (OUTLIER) cc_final: 0.7939 (mt) REVERT: N 71 THR cc_start: 0.7154 (p) cc_final: 0.6577 (t) REVERT: J 106 PHE cc_start: 0.7596 (m-80) cc_final: 0.7040 (m-80) REVERT: J 138 ASP cc_start: 0.7876 (t0) cc_final: 0.7566 (t0) REVERT: J 169 GLU cc_start: 0.6648 (pm20) cc_final: 0.6023 (pm20) REVERT: J 241 LEU cc_start: 0.7774 (tp) cc_final: 0.7567 (tp) REVERT: J 308 VAL cc_start: 0.8045 (p) cc_final: 0.7634 (m) REVERT: J 401 VAL cc_start: 0.6452 (OUTLIER) cc_final: 0.6024 (m) REVERT: J 533 LEU cc_start: 0.6043 (OUTLIER) cc_final: 0.5715 (tt) REVERT: J 544 ASN cc_start: 0.7989 (p0) cc_final: 0.7680 (p0) REVERT: J 588 THR cc_start: 0.8601 (OUTLIER) cc_final: 0.8270 (p) REVERT: J 602 THR cc_start: 0.8241 (m) cc_final: 0.7729 (p) REVERT: J 698 SER cc_start: 0.8480 (t) cc_final: 0.8016 (p) REVERT: J 710 ASN cc_start: 0.7328 (p0) cc_final: 0.6964 (p0) REVERT: J 732 THR cc_start: 0.8777 (OUTLIER) cc_final: 0.8509 (p) REVERT: J 754 LEU cc_start: 0.7900 (mt) cc_final: 0.7606 (mt) REVERT: J 764 LYS cc_start: 0.8064 (tttt) cc_final: 0.7796 (ttmm) REVERT: J 904 TYR cc_start: 0.7446 (m-10) cc_final: 0.6996 (m-10) REVERT: J 921 LYS cc_start: 0.8143 (mmmt) cc_final: 0.7794 (mmmt) REVERT: J 933 LYS cc_start: 0.8206 (mtpp) cc_final: 0.7983 (mtpp) REVERT: J 1017 GLU cc_start: 0.6874 (tm-30) cc_final: 0.6595 (tm-30) REVERT: J 1091 ARG cc_start: 0.8035 (ttm-80) cc_final: 0.7816 (ttm170) REVERT: J 1133 VAL cc_start: 0.8440 (OUTLIER) cc_final: 0.8129 (t) REVERT: E 28 THR cc_start: 0.8449 (p) cc_final: 0.8151 (t) REVERT: E 46 GLU cc_start: 0.6146 (tm-30) cc_final: 0.5648 (tm-30) REVERT: E 76 LYS cc_start: 0.8547 (mmtt) cc_final: 0.8059 (mmtm) REVERT: E 77 ASN cc_start: 0.7410 (OUTLIER) cc_final: 0.7108 (t0) REVERT: E 85 SER cc_start: 0.6722 (t) cc_final: 0.6314 (p) REVERT: E 87 ARG cc_start: 0.7555 (OUTLIER) cc_final: 0.7208 (mtm180) REVERT: O 57 ILE cc_start: 0.8368 (mm) cc_final: 0.8084 (pt) REVERT: K 102 ARG cc_start: 0.6985 (ptm160) cc_final: 0.6658 (ptp-110) REVERT: K 105 ILE cc_start: 0.8025 (mp) cc_final: 0.7814 (mm) REVERT: K 169 GLU cc_start: 0.6471 (pm20) cc_final: 0.6081 (pm20) REVERT: K 237 ARG cc_start: 0.7220 (mtp180) cc_final: 0.6679 (mtp85) REVERT: K 267 VAL cc_start: 0.8133 (OUTLIER) cc_final: 0.7897 (p) REVERT: K 278 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.7749 (tmtp) REVERT: K 290 ASP cc_start: 0.7222 (t0) cc_final: 0.6876 (t0) REVERT: K 308 VAL cc_start: 0.7388 (OUTLIER) cc_final: 0.6419 (t) REVERT: K 340 GLU cc_start: 0.7202 (OUTLIER) cc_final: 0.6906 (pm20) REVERT: K 401 VAL cc_start: 0.6048 (OUTLIER) cc_final: 0.5519 (m) REVERT: K 444 LYS cc_start: 0.5097 (OUTLIER) cc_final: 0.4797 (tptm) REVERT: K 602 THR cc_start: 0.8645 (m) cc_final: 0.8335 (p) REVERT: K 644 GLN cc_start: 0.7666 (tp40) cc_final: 0.6990 (tp40) REVERT: K 675 GLN cc_start: 0.6915 (mm-40) cc_final: 0.6576 (mm-40) REVERT: K 698 SER cc_start: 0.8695 (t) cc_final: 0.8225 (p) REVERT: K 737 ASP cc_start: 0.7141 (t0) cc_final: 0.6798 (t0) REVERT: K 776 LYS cc_start: 0.8281 (ttpt) cc_final: 0.7860 (ttmm) REVERT: K 868 GLU cc_start: 0.7174 (tp30) cc_final: 0.6748 (tp30) REVERT: K 875 SER cc_start: 0.8485 (t) cc_final: 0.8083 (p) REVERT: K 933 LYS cc_start: 0.8074 (mtmm) cc_final: 0.7796 (mtmm) REVERT: K 945 LEU cc_start: 0.8960 (mt) cc_final: 0.8727 (mp) REVERT: K 949 GLN cc_start: 0.8214 (mm-40) cc_final: 0.7250 (mm-40) REVERT: K 1017 GLU cc_start: 0.6807 (tm-30) cc_final: 0.6495 (tm-30) REVERT: K 1039 ARG cc_start: 0.7858 (OUTLIER) cc_final: 0.7553 (ptt180) REVERT: K 1135 ASN cc_start: 0.8385 (t0) cc_final: 0.8145 (t0) REVERT: F 65 LYS cc_start: 0.8254 (mtpp) cc_final: 0.7833 (tmtt) REVERT: F 76 LYS cc_start: 0.8154 (mttt) cc_final: 0.7905 (mttt) REVERT: F 219 LYS cc_start: 0.6727 (OUTLIER) cc_final: 0.6286 (tmtm) REVERT: L 188 ARG cc_start: 0.7049 (ptp-170) cc_final: 0.6792 (ptp-170) REVERT: L 193 LYS cc_start: 0.7899 (mtmt) cc_final: 0.7665 (mtmt) REVERT: L 237 ARG cc_start: 0.7545 (mtp-110) cc_final: 0.6934 (mtm-85) REVERT: L 267 VAL cc_start: 0.8199 (OUTLIER) cc_final: 0.7926 (p) REVERT: L 271 GLN cc_start: 0.7577 (mt0) cc_final: 0.7314 (mt0) REVERT: L 278 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7781 (tmtp) REVERT: L 340 GLU cc_start: 0.7150 (pp20) cc_final: 0.6912 (pp20) REVERT: L 380 TYR cc_start: 0.5462 (m-80) cc_final: 0.5135 (m-80) REVERT: L 386 LYS cc_start: 0.8501 (ttpt) cc_final: 0.8286 (pttm) REVERT: L 495 TYR cc_start: 0.4691 (OUTLIER) cc_final: 0.4454 (p90) REVERT: L 644 GLN cc_start: 0.7994 (tp40) cc_final: 0.7490 (tp40) REVERT: L 656 VAL cc_start: 0.8526 (m) cc_final: 0.8274 (p) REVERT: L 740 MET cc_start: 0.7441 (tpp) cc_final: 0.7044 (tpp) REVERT: L 776 LYS cc_start: 0.8379 (ttpt) cc_final: 0.7930 (ttmm) REVERT: L 790 LYS cc_start: 0.7812 (mtmm) cc_final: 0.7504 (mtmm) REVERT: L 855 PHE cc_start: 0.7821 (m-10) cc_final: 0.7540 (m-80) REVERT: L 868 GLU cc_start: 0.7143 (tp30) cc_final: 0.6892 (tp30) REVERT: L 872 GLN cc_start: 0.8005 (mt0) cc_final: 0.7700 (tt0) REVERT: L 875 SER cc_start: 0.8556 (t) cc_final: 0.8089 (p) REVERT: L 886 TRP cc_start: 0.7175 (OUTLIER) cc_final: 0.5946 (m100) REVERT: L 912 THR cc_start: 0.7761 (m) cc_final: 0.7556 (m) REVERT: L 949 GLN cc_start: 0.8381 (mm-40) cc_final: 0.7739 (mm-40) REVERT: L 950 ASP cc_start: 0.7382 (t0) cc_final: 0.6793 (t0) REVERT: L 957 GLN cc_start: 0.7710 (tt0) cc_final: 0.7371 (tt0) REVERT: L 988 GLU cc_start: 0.7379 (tp30) cc_final: 0.6952 (tp30) REVERT: L 1017 GLU cc_start: 0.6707 (tm-30) cc_final: 0.6255 (tm-30) REVERT: L 1135 ASN cc_start: 0.8093 (t0) cc_final: 0.7826 (t0) REVERT: G 39 GLN cc_start: 0.5626 (tm-30) cc_final: 0.5343 (pp30) REVERT: G 43 LYS cc_start: 0.6178 (OUTLIER) cc_final: 0.5915 (ttpm) REVERT: G 65 LYS cc_start: 0.8228 (mtpp) cc_final: 0.7998 (tptp) REVERT: G 111 TYR cc_start: 0.7836 (m-80) cc_final: 0.7043 (m-80) REVERT: G 156 LYS cc_start: 0.6517 (tptt) cc_final: 0.5841 (tppt) REVERT: G 213 HIS cc_start: 0.7143 (OUTLIER) cc_final: 0.6760 (t70) REVERT: G 219 LYS cc_start: 0.7621 (OUTLIER) cc_final: 0.7304 (tmtm) REVERT: M 56 LEU cc_start: 0.8802 (tp) cc_final: 0.8534 (tt) REVERT: M 88 ASP cc_start: 0.7616 (m-30) cc_final: 0.7187 (m-30) REVERT: M 132 GLU cc_start: 0.6731 (tt0) cc_final: 0.6524 (tt0) REVERT: M 169 GLU cc_start: 0.6646 (pm20) cc_final: 0.6190 (pm20) REVERT: M 172 SER cc_start: 0.8059 (m) cc_final: 0.7632 (t) REVERT: M 189 GLU cc_start: 0.6541 (OUTLIER) cc_final: 0.6124 (pm20) REVERT: M 193 LYS cc_start: 0.7912 (mtmt) cc_final: 0.7519 (mtpt) REVERT: M 204 LYS cc_start: 0.7755 (tptm) cc_final: 0.7200 (tptp) REVERT: M 278 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.8190 (tptp) REVERT: M 289 VAL cc_start: 0.8586 (t) cc_final: 0.8342 (m) REVERT: M 290 ASP cc_start: 0.6940 (t70) cc_final: 0.6731 (t0) REVERT: M 293 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8470 (mp) REVERT: M 364 ASP cc_start: 0.7003 (t0) cc_final: 0.6785 (t0) REVERT: M 401 VAL cc_start: 0.6274 (OUTLIER) cc_final: 0.5749 (m) REVERT: M 586 ASP cc_start: 0.6694 (t0) cc_final: 0.6294 (t0) REVERT: M 596 SER cc_start: 0.8563 (m) cc_final: 0.8042 (p) REVERT: M 656 VAL cc_start: 0.8559 (p) cc_final: 0.8313 (t) REVERT: M 726 ILE cc_start: 0.8547 (OUTLIER) cc_final: 0.8236 (mm) REVERT: M 776 LYS cc_start: 0.8105 (ttpt) cc_final: 0.7825 (ttpp) REVERT: M 868 GLU cc_start: 0.7115 (tp30) cc_final: 0.6725 (tp30) REVERT: M 872 GLN cc_start: 0.8137 (mt0) cc_final: 0.7758 (tt0) REVERT: M 875 SER cc_start: 0.8615 (t) cc_final: 0.8166 (p) REVERT: M 928 ASN cc_start: 0.8408 (m-40) cc_final: 0.8172 (m110) REVERT: M 933 LYS cc_start: 0.8134 (mtmm) cc_final: 0.7578 (mtmm) REVERT: M 953 ASN cc_start: 0.7967 (m-40) cc_final: 0.7742 (m110) REVERT: M 957 GLN cc_start: 0.7458 (tt0) cc_final: 0.7131 (tt0) REVERT: M 968 SER cc_start: 0.8174 (m) cc_final: 0.7862 (t) REVERT: M 988 GLU cc_start: 0.7215 (tp30) cc_final: 0.6778 (tp30) REVERT: M 1017 GLU cc_start: 0.6813 (tm-30) cc_final: 0.6259 (tm-30) REVERT: M 1039 ARG cc_start: 0.7639 (OUTLIER) cc_final: 0.7116 (ptt90) REVERT: M 1088 HIS cc_start: 0.8451 (m90) cc_final: 0.8193 (m170) REVERT: M 1135 ASN cc_start: 0.8227 (t0) cc_final: 0.7935 (t0) REVERT: H 1 GLU cc_start: 0.5788 (OUTLIER) cc_final: 0.5579 (tm-30) REVERT: H 65 LYS cc_start: 0.8213 (mtpp) cc_final: 0.7919 (tptp) REVERT: H 121 LEU cc_start: 0.6228 (OUTLIER) cc_final: 0.6009 (tt) outliers start: 395 outliers final: 303 residues processed: 1765 average time/residue: 0.7099 time to fit residues: 2153.8663 Evaluate side-chains 1818 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 1464 time to evaluate : 5.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 206 THR Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 663 ASP Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 719 THR Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 199 HIS Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 131 CYS Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 205 HIS Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 400 PHE Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 533 LEU Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 791 THR Chi-restraints excluded: chain I residue 821 LEU Chi-restraints excluded: chain I residue 886 TRP Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 153 CYS Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 189 GLU Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 235 ILE Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 361 CYS Chi-restraints excluded: chain J residue 362 VAL Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 394 ASN Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 523 THR Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 549 THR Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 705 VAL Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 791 THR Chi-restraints excluded: chain J residue 881 THR Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1104 VAL Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 87 ARG Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 199 HIS Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 208 ILE Chi-restraints excluded: chain K residue 245 HIS Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 385 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 533 LEU Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 592 PHE Chi-restraints excluded: chain K residue 610 VAL Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 705 VAL Chi-restraints excluded: chain K residue 791 THR Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1050 MET Chi-restraints excluded: chain K residue 1086 LYS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 7 SER Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 83 MET Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 231 ILE Chi-restraints excluded: chain L residue 235 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 305 SER Chi-restraints excluded: chain L residue 308 VAL Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 364 ASP Chi-restraints excluded: chain L residue 370 ASN Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 468 ILE Chi-restraints excluded: chain L residue 495 TYR Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 533 LEU Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 544 ASN Chi-restraints excluded: chain L residue 551 VAL Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 619 GLU Chi-restraints excluded: chain L residue 641 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 745 ASP Chi-restraints excluded: chain L residue 816 SER Chi-restraints excluded: chain L residue 867 ASP Chi-restraints excluded: chain L residue 878 LEU Chi-restraints excluded: chain L residue 886 TRP Chi-restraints excluded: chain L residue 915 VAL Chi-restraints excluded: chain L residue 934 ILE Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 7 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 58 ILE Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 166 CYS Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 235 ILE Chi-restraints excluded: chain M residue 245 HIS Chi-restraints excluded: chain M residue 271 GLN Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 360 ASN Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 371 LEU Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 495 TYR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 533 LEU Chi-restraints excluded: chain M residue 537 LYS Chi-restraints excluded: chain M residue 539 VAL Chi-restraints excluded: chain M residue 551 VAL Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 591 SER Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 726 ILE Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 791 THR Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 881 THR Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1014 ARG Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 1 GLU Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 29 PHE Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 213 HIS Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 68 ASN Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 93 ARG Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 773 optimal weight: 1.9990 chunk 814 optimal weight: 0.6980 chunk 743 optimal weight: 5.9990 chunk 792 optimal weight: 0.1980 chunk 476 optimal weight: 2.9990 chunk 345 optimal weight: 0.0980 chunk 622 optimal weight: 0.7980 chunk 243 optimal weight: 0.7980 chunk 715 optimal weight: 1.9990 chunk 749 optimal weight: 6.9990 chunk 789 optimal weight: 3.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 121 ASN ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 317 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 935 GLN ** J 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1002 GLN ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 540 ASN L 657 ASN ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 779 GLN M 960 ASN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6955 moved from start: 0.4579 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 70808 Z= 0.188 Angle : 0.613 14.779 96505 Z= 0.310 Chirality : 0.045 0.494 11087 Planarity : 0.005 0.062 12421 Dihedral : 6.517 67.933 10860 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 12.74 Ramachandran Plot: Outliers : 0.07 % Allowed : 10.56 % Favored : 89.37 % Rotamer: Outliers : 5.04 % Allowed : 22.01 % Favored : 72.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -2.18 (0.09), residues: 8766 helix: 0.59 (0.15), residues: 1308 sheet: -0.66 (0.11), residues: 2100 loop : -2.45 (0.08), residues: 5358 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.001 TRP A 47 HIS 0.015 0.001 HIS M1083 PHE 0.033 0.001 PHE L 140 TYR 0.027 0.001 TYR K 655 ARG 0.013 0.000 ARG R 76 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1869 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 382 poor density : 1487 time to evaluate : 5.876 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: B 40 ASP cc_start: 0.7246 (p0) cc_final: 0.6985 (p0) REVERT: B 138 ASP cc_start: 0.7728 (t0) cc_final: 0.7431 (t0) REVERT: B 169 GLU cc_start: 0.6995 (pm20) cc_final: 0.6447 (pm20) REVERT: B 201 ILE cc_start: 0.7365 (mt) cc_final: 0.6943 (tt) REVERT: B 237 ARG cc_start: 0.7148 (ttm110) cc_final: 0.6937 (ttm110) REVERT: B 266 TYR cc_start: 0.7387 (m-80) cc_final: 0.7122 (m-80) REVERT: B 271 GLN cc_start: 0.8090 (mt0) cc_final: 0.7794 (mt0) REVERT: B 276 LEU cc_start: 0.8379 (tp) cc_final: 0.8157 (tp) REVERT: B 326 ILE cc_start: 0.7745 (mm) cc_final: 0.7539 (mm) REVERT: B 346 ARG cc_start: 0.7800 (mtt90) cc_final: 0.7401 (mtt90) REVERT: B 360 ASN cc_start: 0.8016 (p0) cc_final: 0.7780 (p0) REVERT: B 376 THR cc_start: 0.7045 (t) cc_final: 0.6085 (p) REVERT: B 378 LYS cc_start: 0.7673 (tptm) cc_final: 0.7394 (tptm) REVERT: B 380 TYR cc_start: 0.7826 (m-80) cc_final: 0.7587 (m-10) REVERT: B 401 VAL cc_start: 0.6313 (OUTLIER) cc_final: 0.5655 (m) REVERT: B 424 LYS cc_start: 0.7569 (tppp) cc_final: 0.7322 (tttm) REVERT: B 495 TYR cc_start: 0.6434 (OUTLIER) cc_final: 0.5706 (p90) REVERT: B 517 LEU cc_start: 0.7676 (OUTLIER) cc_final: 0.7350 (pp) REVERT: B 533 LEU cc_start: 0.5763 (OUTLIER) cc_final: 0.5487 (tt) REVERT: B 559 PHE cc_start: 0.8602 (m-10) cc_final: 0.8358 (m-10) REVERT: B 588 THR cc_start: 0.8686 (OUTLIER) cc_final: 0.8208 (p) REVERT: B 602 THR cc_start: 0.8188 (m) cc_final: 0.7940 (p) REVERT: B 732 THR cc_start: 0.8938 (OUTLIER) cc_final: 0.8701 (p) REVERT: B 754 LEU cc_start: 0.7877 (mt) cc_final: 0.7617 (mt) REVERT: B 764 LYS cc_start: 0.8170 (tttt) cc_final: 0.7938 (mtpp) REVERT: B 775 ASP cc_start: 0.7635 (t0) cc_final: 0.7383 (t0) REVERT: B 776 LYS cc_start: 0.8150 (ttpt) cc_final: 0.7859 (ttpt) REVERT: B 869 MET cc_start: 0.8280 (OUTLIER) cc_final: 0.7945 (mtp) REVERT: B 875 SER cc_start: 0.8540 (t) cc_final: 0.7987 (p) REVERT: B 902 MET cc_start: 0.8203 (tpp) cc_final: 0.7976 (tpp) REVERT: B 904 TYR cc_start: 0.7743 (m-10) cc_final: 0.7460 (m-10) REVERT: B 923 ILE cc_start: 0.8368 (mm) cc_final: 0.8166 (mt) REVERT: B 949 GLN cc_start: 0.7837 (mm-40) cc_final: 0.7186 (mm-40) REVERT: B 960 ASN cc_start: 0.7722 (t0) cc_final: 0.7362 (t0) REVERT: B 1039 ARG cc_start: 0.7820 (OUTLIER) cc_final: 0.7590 (ptt90) REVERT: B 1051 SER cc_start: 0.8197 (t) cc_final: 0.7982 (m) REVERT: B 1073 LYS cc_start: 0.8138 (ttpt) cc_final: 0.7875 (mtpp) REVERT: B 1084 ASP cc_start: 0.7562 (m-30) cc_final: 0.7188 (m-30) REVERT: B 1107 ARG cc_start: 0.7143 (mmm-85) cc_final: 0.6343 (mtm-85) REVERT: A 85 SER cc_start: 0.6665 (t) cc_final: 0.6425 (m) REVERT: A 113 PHE cc_start: 0.6023 (m-10) cc_final: 0.5764 (m-10) REVERT: C 94 SER cc_start: 0.6651 (t) cc_final: 0.6408 (p) REVERT: I 92 PHE cc_start: 0.7728 (t80) cc_final: 0.7470 (t80) REVERT: I 113 LYS cc_start: 0.7668 (mtmm) cc_final: 0.7115 (mtmm) REVERT: I 132 GLU cc_start: 0.7501 (tt0) cc_final: 0.7161 (tt0) REVERT: I 169 GLU cc_start: 0.6684 (pm20) cc_final: 0.6357 (pm20) REVERT: I 267 VAL cc_start: 0.8335 (OUTLIER) cc_final: 0.8021 (p) REVERT: I 278 LYS cc_start: 0.8755 (OUTLIER) cc_final: 0.8065 (tmtp) REVERT: I 290 ASP cc_start: 0.7194 (t70) cc_final: 0.6761 (t0) REVERT: I 340 GLU cc_start: 0.7252 (pm20) cc_final: 0.6896 (pm20) REVERT: I 346 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7470 (mtt90) REVERT: I 401 VAL cc_start: 0.6145 (OUTLIER) cc_final: 0.5627 (m) REVERT: I 465 GLU cc_start: 0.7806 (tt0) cc_final: 0.7404 (pt0) REVERT: I 517 LEU cc_start: 0.7655 (OUTLIER) cc_final: 0.7313 (pp) REVERT: I 602 THR cc_start: 0.8102 (m) cc_final: 0.7662 (p) REVERT: I 643 PHE cc_start: 0.7441 (t80) cc_final: 0.7228 (t80) REVERT: I 698 SER cc_start: 0.8453 (t) cc_final: 0.8093 (p) REVERT: I 710 ASN cc_start: 0.7906 (p0) cc_final: 0.7611 (p0) REVERT: I 764 LYS cc_start: 0.7835 (tttt) cc_final: 0.7593 (mtpt) REVERT: I 875 SER cc_start: 0.8506 (t) cc_final: 0.8015 (p) REVERT: I 950 ASP cc_start: 0.7118 (t0) cc_final: 0.6652 (t0) REVERT: I 957 GLN cc_start: 0.7562 (OUTLIER) cc_final: 0.7347 (tt0) REVERT: I 960 ASN cc_start: 0.8037 (t0) cc_final: 0.7805 (t0) REVERT: I 1017 GLU cc_start: 0.6900 (tm-30) cc_final: 0.6561 (tm-30) REVERT: I 1081 ILE cc_start: 0.8309 (OUTLIER) cc_final: 0.7915 (mt) REVERT: I 1107 ARG cc_start: 0.7212 (mtt90) cc_final: 0.6766 (mtt90) REVERT: D 55 SER cc_start: 0.6305 (OUTLIER) cc_final: 0.6073 (t) REVERT: D 77 ASN cc_start: 0.7782 (OUTLIER) cc_final: 0.7360 (t0) REVERT: D 85 SER cc_start: 0.6818 (t) cc_final: 0.6426 (p) REVERT: D 87 ARG cc_start: 0.6879 (mtm-85) cc_final: 0.6263 (mtm-85) REVERT: D 212 ASN cc_start: 0.5979 (m-40) cc_final: 0.5737 (m-40) REVERT: D 213 HIS cc_start: 0.7346 (OUTLIER) cc_final: 0.6967 (t70) REVERT: N 45 LEU cc_start: 0.8409 (OUTLIER) cc_final: 0.7950 (mt) REVERT: N 71 THR cc_start: 0.7160 (p) cc_final: 0.6582 (t) REVERT: J 106 PHE cc_start: 0.7627 (m-80) cc_final: 0.7154 (m-80) REVERT: J 138 ASP cc_start: 0.7886 (t0) cc_final: 0.7593 (t0) REVERT: J 169 GLU cc_start: 0.6693 (pm20) cc_final: 0.6010 (pm20) REVERT: J 401 VAL cc_start: 0.6455 (OUTLIER) cc_final: 0.6027 (m) REVERT: J 533 LEU cc_start: 0.5671 (OUTLIER) cc_final: 0.5238 (tt) REVERT: J 544 ASN cc_start: 0.7989 (p0) cc_final: 0.7681 (p0) REVERT: J 588 THR cc_start: 0.8568 (OUTLIER) cc_final: 0.8228 (p) REVERT: J 602 THR cc_start: 0.8223 (m) cc_final: 0.7732 (p) REVERT: J 698 SER cc_start: 0.8469 (t) cc_final: 0.8008 (p) REVERT: J 710 ASN cc_start: 0.7320 (p0) cc_final: 0.6935 (p0) REVERT: J 732 THR cc_start: 0.8786 (OUTLIER) cc_final: 0.8528 (p) REVERT: J 754 LEU cc_start: 0.7911 (mt) cc_final: 0.7620 (mt) REVERT: J 764 LYS cc_start: 0.8095 (tttt) cc_final: 0.7827 (ttmm) REVERT: J 904 TYR cc_start: 0.7467 (m-10) cc_final: 0.7015 (m-10) REVERT: J 921 LYS cc_start: 0.8185 (mmmt) cc_final: 0.7817 (mmmt) REVERT: J 933 LYS cc_start: 0.8213 (mtpp) cc_final: 0.7991 (mtpp) REVERT: J 1017 GLU cc_start: 0.6960 (tm-30) cc_final: 0.6643 (tm-30) REVERT: J 1019 ARG cc_start: 0.7086 (tpt170) cc_final: 0.6771 (tpt170) REVERT: J 1072 GLU cc_start: 0.7970 (pm20) cc_final: 0.7495 (pm20) REVERT: J 1091 ARG cc_start: 0.8040 (ttm-80) cc_final: 0.7825 (ttm170) REVERT: J 1133 VAL cc_start: 0.8463 (OUTLIER) cc_final: 0.8134 (t) REVERT: E 28 THR cc_start: 0.8436 (p) cc_final: 0.8162 (t) REVERT: E 46 GLU cc_start: 0.6219 (tm-30) cc_final: 0.5686 (tm-30) REVERT: E 76 LYS cc_start: 0.8578 (mmtt) cc_final: 0.8097 (mmtm) REVERT: E 77 ASN cc_start: 0.7419 (OUTLIER) cc_final: 0.7140 (t0) REVERT: E 85 SER cc_start: 0.6720 (t) cc_final: 0.6299 (p) REVERT: E 87 ARG cc_start: 0.7556 (OUTLIER) cc_final: 0.7207 (mtm180) REVERT: O 38 LYS cc_start: 0.8806 (mmmm) cc_final: 0.8507 (mmmt) REVERT: O 57 ILE cc_start: 0.8372 (mm) cc_final: 0.8087 (pt) REVERT: O 71 THR cc_start: 0.7730 (p) cc_final: 0.7270 (t) REVERT: K 105 ILE cc_start: 0.8025 (mp) cc_final: 0.7802 (mm) REVERT: K 169 GLU cc_start: 0.6491 (pm20) cc_final: 0.6100 (pm20) REVERT: K 193 LYS cc_start: 0.7691 (mtpt) cc_final: 0.7481 (mtpt) REVERT: K 237 ARG cc_start: 0.7132 (mtp180) cc_final: 0.6612 (mtp85) REVERT: K 267 VAL cc_start: 0.8123 (OUTLIER) cc_final: 0.7885 (p) REVERT: K 278 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.7751 (tmtp) REVERT: K 290 ASP cc_start: 0.7171 (t0) cc_final: 0.6897 (t0) REVERT: K 340 GLU cc_start: 0.7203 (OUTLIER) cc_final: 0.6938 (pm20) REVERT: K 401 VAL cc_start: 0.6100 (OUTLIER) cc_final: 0.5584 (m) REVERT: K 444 LYS cc_start: 0.5108 (OUTLIER) cc_final: 0.4800 (tptm) REVERT: K 602 THR cc_start: 0.8647 (m) cc_final: 0.8344 (p) REVERT: K 644 GLN cc_start: 0.7669 (tp40) cc_final: 0.6977 (tp40) REVERT: K 674 TYR cc_start: 0.8182 (t80) cc_final: 0.7907 (t80) REVERT: K 675 GLN cc_start: 0.6928 (mm-40) cc_final: 0.6579 (mm-40) REVERT: K 698 SER cc_start: 0.8706 (t) cc_final: 0.8263 (p) REVERT: K 737 ASP cc_start: 0.7093 (t0) cc_final: 0.6780 (t0) REVERT: K 776 LYS cc_start: 0.8280 (ttpt) cc_final: 0.7865 (ttmm) REVERT: K 868 GLU cc_start: 0.7192 (tp30) cc_final: 0.6767 (tp30) REVERT: K 869 MET cc_start: 0.8009 (mtp) cc_final: 0.7757 (mtm) REVERT: K 875 SER cc_start: 0.8514 (t) cc_final: 0.8115 (p) REVERT: K 933 LYS cc_start: 0.8070 (mtmm) cc_final: 0.7806 (mtmm) REVERT: K 945 LEU cc_start: 0.8967 (mt) cc_final: 0.8718 (mp) REVERT: K 949 GLN cc_start: 0.8225 (mm-40) cc_final: 0.7264 (mm-40) REVERT: K 1017 GLU cc_start: 0.6804 (tm-30) cc_final: 0.6518 (tm-30) REVERT: K 1039 ARG cc_start: 0.7913 (OUTLIER) cc_final: 0.7590 (ptt180) REVERT: K 1054 GLN cc_start: 0.8286 (mm-40) cc_final: 0.8069 (mm-40) REVERT: K 1135 ASN cc_start: 0.8386 (t0) cc_final: 0.8144 (t0) REVERT: F 65 LYS cc_start: 0.8274 (mtpp) cc_final: 0.7851 (tmtt) REVERT: F 76 LYS cc_start: 0.8132 (mttt) cc_final: 0.7884 (mttt) REVERT: F 219 LYS cc_start: 0.6752 (OUTLIER) cc_final: 0.6315 (tmtm) REVERT: P 141 PHE cc_start: 0.7287 (p90) cc_final: 0.6150 (p90) REVERT: L 188 ARG cc_start: 0.7086 (ptp-170) cc_final: 0.6861 (ptp-170) REVERT: L 193 LYS cc_start: 0.7917 (mtmt) cc_final: 0.7682 (mtmt) REVERT: L 237 ARG cc_start: 0.7557 (mtp-110) cc_final: 0.6928 (mtm-85) REVERT: L 239 GLN cc_start: 0.7469 (tp-100) cc_final: 0.7068 (tp40) REVERT: L 267 VAL cc_start: 0.8195 (OUTLIER) cc_final: 0.7904 (p) REVERT: L 271 GLN cc_start: 0.7584 (mt0) cc_final: 0.7319 (mt0) REVERT: L 278 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.7769 (tmtp) REVERT: L 340 GLU cc_start: 0.7141 (pp20) cc_final: 0.6629 (pp20) REVERT: L 386 LYS cc_start: 0.8535 (ttpt) cc_final: 0.8305 (pttm) REVERT: L 495 TYR cc_start: 0.4699 (OUTLIER) cc_final: 0.4456 (p90) REVERT: L 532 ASN cc_start: 0.7406 (t0) cc_final: 0.6996 (t0) REVERT: L 644 GLN cc_start: 0.7988 (tp40) cc_final: 0.7443 (tp40) REVERT: L 656 VAL cc_start: 0.8508 (m) cc_final: 0.8268 (p) REVERT: L 776 LYS cc_start: 0.8377 (ttpt) cc_final: 0.7935 (ttmm) REVERT: L 855 PHE cc_start: 0.7845 (m-10) cc_final: 0.7562 (m-80) REVERT: L 868 GLU cc_start: 0.7135 (tp30) cc_final: 0.6897 (tp30) REVERT: L 872 GLN cc_start: 0.7991 (mt0) cc_final: 0.7686 (tt0) REVERT: L 875 SER cc_start: 0.8604 (t) cc_final: 0.8129 (p) REVERT: L 886 TRP cc_start: 0.7186 (OUTLIER) cc_final: 0.6539 (m-10) REVERT: L 900 MET cc_start: 0.7711 (ttm) cc_final: 0.7466 (ttm) REVERT: L 949 GLN cc_start: 0.8392 (mm-40) cc_final: 0.7747 (mm-40) REVERT: L 950 ASP cc_start: 0.7373 (t0) cc_final: 0.6781 (t0) REVERT: L 957 GLN cc_start: 0.7693 (tt0) cc_final: 0.7351 (tt0) REVERT: L 988 GLU cc_start: 0.7364 (tp30) cc_final: 0.6952 (tp30) REVERT: L 1017 GLU cc_start: 0.6707 (tm-30) cc_final: 0.6272 (tm-30) REVERT: L 1135 ASN cc_start: 0.8109 (t0) cc_final: 0.7561 (t0) REVERT: G 39 GLN cc_start: 0.5667 (tm-30) cc_final: 0.5369 (pp30) REVERT: G 43 LYS cc_start: 0.6180 (OUTLIER) cc_final: 0.5928 (ttpm) REVERT: G 65 LYS cc_start: 0.8303 (mtpp) cc_final: 0.8102 (tptp) REVERT: G 111 TYR cc_start: 0.7837 (m-80) cc_final: 0.7038 (m-80) REVERT: G 156 LYS cc_start: 0.6537 (tptt) cc_final: 0.5854 (tppt) REVERT: G 213 HIS cc_start: 0.7191 (OUTLIER) cc_final: 0.6790 (t70) REVERT: G 219 LYS cc_start: 0.7571 (OUTLIER) cc_final: 0.7267 (tmtm) REVERT: M 56 LEU cc_start: 0.8802 (tp) cc_final: 0.8533 (tt) REVERT: M 88 ASP cc_start: 0.7627 (m-30) cc_final: 0.7207 (m-30) REVERT: M 132 GLU cc_start: 0.6660 (tt0) cc_final: 0.6433 (tt0) REVERT: M 169 GLU cc_start: 0.6715 (pm20) cc_final: 0.6216 (pm20) REVERT: M 172 SER cc_start: 0.8116 (m) cc_final: 0.7664 (t) REVERT: M 189 GLU cc_start: 0.6588 (OUTLIER) cc_final: 0.6146 (pm20) REVERT: M 193 LYS cc_start: 0.7900 (mtmt) cc_final: 0.7537 (mtpt) REVERT: M 204 LYS cc_start: 0.7751 (tptm) cc_final: 0.7223 (tptm) REVERT: M 278 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.8138 (tptp) REVERT: M 284 THR cc_start: 0.8126 (t) cc_final: 0.7833 (p) REVERT: M 289 VAL cc_start: 0.8627 (t) cc_final: 0.8359 (m) REVERT: M 290 ASP cc_start: 0.6946 (t70) cc_final: 0.6722 (t0) REVERT: M 293 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8470 (mp) REVERT: M 401 VAL cc_start: 0.6297 (OUTLIER) cc_final: 0.5806 (m) REVERT: M 596 SER cc_start: 0.8575 (m) cc_final: 0.8053 (p) REVERT: M 656 VAL cc_start: 0.8558 (p) cc_final: 0.8331 (t) REVERT: M 776 LYS cc_start: 0.8102 (ttpt) cc_final: 0.7825 (ttpp) REVERT: M 868 GLU cc_start: 0.7122 (tp30) cc_final: 0.6710 (tp30) REVERT: M 872 GLN cc_start: 0.8122 (mt0) cc_final: 0.7775 (tt0) REVERT: M 875 SER cc_start: 0.8612 (t) cc_final: 0.8166 (p) REVERT: M 928 ASN cc_start: 0.8394 (m-40) cc_final: 0.8169 (m110) REVERT: M 933 LYS cc_start: 0.8142 (mtmm) cc_final: 0.7577 (mtmm) REVERT: M 953 ASN cc_start: 0.7973 (m-40) cc_final: 0.7743 (m110) REVERT: M 957 GLN cc_start: 0.7466 (tt0) cc_final: 0.7138 (tt0) REVERT: M 968 SER cc_start: 0.8150 (m) cc_final: 0.7876 (t) REVERT: M 976 VAL cc_start: 0.8350 (t) cc_final: 0.7983 (m) REVERT: M 988 GLU cc_start: 0.7200 (tp30) cc_final: 0.6719 (tp30) REVERT: M 1017 GLU cc_start: 0.6734 (tm-30) cc_final: 0.6227 (tm-30) REVERT: M 1039 ARG cc_start: 0.7683 (OUTLIER) cc_final: 0.7105 (ptt90) REVERT: M 1088 HIS cc_start: 0.8418 (m90) cc_final: 0.8212 (m170) REVERT: H 29 PHE cc_start: 0.7581 (OUTLIER) cc_final: 0.7212 (m-80) REVERT: H 65 LYS cc_start: 0.8231 (mtpp) cc_final: 0.7931 (tptp) REVERT: H 121 LEU cc_start: 0.6280 (OUTLIER) cc_final: 0.6060 (tt) outliers start: 382 outliers final: 303 residues processed: 1748 average time/residue: 0.6575 time to fit residues: 1958.4705 Evaluate side-chains 1826 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1477 time to evaluate : 5.745 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 206 THR Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 490 PHE Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 719 THR Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain A residue 213 HIS Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 199 HIS Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 131 CYS Chi-restraints excluded: chain I residue 177 MET Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 205 HIS Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 318 PHE Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 533 LEU Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 565 PHE Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 791 THR Chi-restraints excluded: chain I residue 821 LEU Chi-restraints excluded: chain I residue 886 TRP Chi-restraints excluded: chain I residue 957 GLN Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain D residue 55 SER Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 189 GLU Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 216 LEU Chi-restraints excluded: chain J residue 281 GLU Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 487 ASN Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 549 THR Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 705 VAL Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 791 THR Chi-restraints excluded: chain J residue 878 LEU Chi-restraints excluded: chain J residue 881 THR Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1104 VAL Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 77 ASN Chi-restraints excluded: chain E residue 87 ARG Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 199 HIS Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 188 ARG Chi-restraints excluded: chain K residue 208 ILE Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 364 ASP Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 385 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 528 LYS Chi-restraints excluded: chain K residue 533 LEU Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 592 PHE Chi-restraints excluded: chain K residue 610 VAL Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 705 VAL Chi-restraints excluded: chain K residue 791 THR Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1050 MET Chi-restraints excluded: chain K residue 1086 LYS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 7 SER Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 83 MET Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 216 LEU Chi-restraints excluded: chain L residue 231 ILE Chi-restraints excluded: chain L residue 235 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 308 VAL Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 364 ASP Chi-restraints excluded: chain L residue 370 ASN Chi-restraints excluded: chain L residue 371 LEU Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 468 ILE Chi-restraints excluded: chain L residue 495 TYR Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 544 ASN Chi-restraints excluded: chain L residue 551 VAL Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 619 GLU Chi-restraints excluded: chain L residue 657 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 791 THR Chi-restraints excluded: chain L residue 816 SER Chi-restraints excluded: chain L residue 878 LEU Chi-restraints excluded: chain L residue 886 TRP Chi-restraints excluded: chain L residue 915 VAL Chi-restraints excluded: chain L residue 934 ILE Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 7 SER Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 58 ILE Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 166 CYS Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 245 HIS Chi-restraints excluded: chain M residue 267 VAL Chi-restraints excluded: chain M residue 271 GLN Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 360 ASN Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 371 LEU Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 495 TYR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 533 LEU Chi-restraints excluded: chain M residue 539 VAL Chi-restraints excluded: chain M residue 551 VAL Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 591 SER Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 791 THR Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 881 THR Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1014 ARG Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 29 PHE Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 213 HIS Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 68 ASN Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 93 ARG Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 520 optimal weight: 0.6980 chunk 837 optimal weight: 4.9990 chunk 511 optimal weight: 2.9990 chunk 397 optimal weight: 3.9990 chunk 582 optimal weight: 7.9990 chunk 878 optimal weight: 1.9990 chunk 808 optimal weight: 2.9990 chunk 699 optimal weight: 1.9990 chunk 72 optimal weight: 0.0470 chunk 540 optimal weight: 0.9980 chunk 429 optimal weight: 0.9990 overall best weight: 0.9482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 121 ASN ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 172 ASN ** C 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 196 GLN ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 317 ASN I 751 ASN I 762 GLN ** I 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 907 ASN ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 172 ASN J 87 ASN ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 317 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 935 GLN ** J 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 172 ASN K 450 ASN ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 394 ASN L 417 ASN ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 641 ASN L 658 ASN ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 474 GLN M 779 GLN M 960 ASN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7002 moved from start: 0.4808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 70808 Z= 0.263 Angle : 0.650 15.448 96505 Z= 0.331 Chirality : 0.046 0.480 11087 Planarity : 0.005 0.104 12421 Dihedral : 6.694 66.652 10851 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 13.75 Ramachandran Plot: Outliers : 0.08 % Allowed : 11.49 % Favored : 88.43 % Rotamer: Outliers : 5.01 % Allowed : 22.13 % Favored : 72.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -2.21 (0.09), residues: 8766 helix: 0.57 (0.15), residues: 1302 sheet: -0.71 (0.12), residues: 2046 loop : -2.44 (0.08), residues: 5418 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP E 47 HIS 0.014 0.001 HIS M1083 PHE 0.035 0.002 PHE B 133 TYR 0.033 0.002 TYR K 655 ARG 0.014 0.000 ARG R 76 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17532 Ramachandran restraints generated. 8766 Oldfield, 0 Emsley, 8766 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1926 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 380 poor density : 1546 time to evaluate : 5.797 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: B 113 LYS cc_start: 0.8001 (mppt) cc_final: 0.7645 (mppt) REVERT: B 138 ASP cc_start: 0.7765 (t0) cc_final: 0.7449 (t0) REVERT: B 169 GLU cc_start: 0.7147 (pm20) cc_final: 0.6579 (pm20) REVERT: B 201 ILE cc_start: 0.7595 (mt) cc_final: 0.7180 (tt) REVERT: B 237 ARG cc_start: 0.7186 (ttm110) cc_final: 0.6978 (ttm110) REVERT: B 266 TYR cc_start: 0.7427 (m-80) cc_final: 0.7160 (m-80) REVERT: B 271 GLN cc_start: 0.8101 (mt0) cc_final: 0.7809 (mt0) REVERT: B 289 VAL cc_start: 0.8365 (t) cc_final: 0.8121 (m) REVERT: B 346 ARG cc_start: 0.7835 (mtt90) cc_final: 0.7625 (mtt90) REVERT: B 376 THR cc_start: 0.7208 (t) cc_final: 0.6366 (p) REVERT: B 378 LYS cc_start: 0.7699 (tptm) cc_final: 0.7497 (tptm) REVERT: B 401 VAL cc_start: 0.6429 (OUTLIER) cc_final: 0.5811 (m) REVERT: B 424 LYS cc_start: 0.7598 (tppp) cc_final: 0.7334 (tttm) REVERT: B 495 TYR cc_start: 0.6509 (OUTLIER) cc_final: 0.5782 (p90) REVERT: B 517 LEU cc_start: 0.7738 (OUTLIER) cc_final: 0.7430 (pp) REVERT: B 533 LEU cc_start: 0.6040 (OUTLIER) cc_final: 0.5646 (tt) REVERT: B 559 PHE cc_start: 0.8658 (m-10) cc_final: 0.8386 (m-10) REVERT: B 588 THR cc_start: 0.8703 (OUTLIER) cc_final: 0.8237 (p) REVERT: B 602 THR cc_start: 0.8237 (m) cc_final: 0.8009 (p) REVERT: B 732 THR cc_start: 0.8923 (OUTLIER) cc_final: 0.8713 (p) REVERT: B 754 LEU cc_start: 0.7768 (mt) cc_final: 0.7509 (mt) REVERT: B 764 LYS cc_start: 0.8206 (tttt) cc_final: 0.7974 (mtpp) REVERT: B 774 GLN cc_start: 0.7962 (mm-40) cc_final: 0.7679 (mm-40) REVERT: B 775 ASP cc_start: 0.7643 (t0) cc_final: 0.7378 (t0) REVERT: B 776 LYS cc_start: 0.8117 (ttpt) cc_final: 0.7821 (ttpt) REVERT: B 790 LYS cc_start: 0.8046 (mtmt) cc_final: 0.7663 (mttp) REVERT: B 869 MET cc_start: 0.8284 (OUTLIER) cc_final: 0.7971 (mtp) REVERT: B 875 SER cc_start: 0.8557 (t) cc_final: 0.7973 (p) REVERT: B 902 MET cc_start: 0.8229 (tpp) cc_final: 0.8007 (tpp) REVERT: B 904 TYR cc_start: 0.7775 (m-10) cc_final: 0.7494 (m-10) REVERT: B 949 GLN cc_start: 0.7873 (mm-40) cc_final: 0.7227 (mm-40) REVERT: B 960 ASN cc_start: 0.7780 (t0) cc_final: 0.7417 (t0) REVERT: B 1039 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7690 (ptt90) REVERT: B 1051 SER cc_start: 0.8202 (t) cc_final: 0.7957 (m) REVERT: B 1073 LYS cc_start: 0.8190 (ttpt) cc_final: 0.7927 (mtpp) REVERT: B 1084 ASP cc_start: 0.7630 (m-30) cc_final: 0.7258 (m-30) REVERT: B 1107 ARG cc_start: 0.7288 (mmm-85) cc_final: 0.6566 (mtm-85) REVERT: A 85 SER cc_start: 0.6702 (t) cc_final: 0.6433 (m) REVERT: I 92 PHE cc_start: 0.7757 (t80) cc_final: 0.7539 (t80) REVERT: I 94 SER cc_start: 0.7770 (t) cc_final: 0.7311 (p) REVERT: I 129 LYS cc_start: 0.7998 (mtmt) cc_final: 0.7793 (mtmt) REVERT: I 132 GLU cc_start: 0.7532 (tt0) cc_final: 0.7168 (tt0) REVERT: I 169 GLU cc_start: 0.6902 (pm20) cc_final: 0.6553 (pm20) REVERT: I 267 VAL cc_start: 0.8356 (OUTLIER) cc_final: 0.8066 (p) REVERT: I 278 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.8111 (tmtp) REVERT: I 290 ASP cc_start: 0.7239 (t70) cc_final: 0.6807 (t0) REVERT: I 339 ASP cc_start: 0.6950 (t0) cc_final: 0.6740 (t0) REVERT: I 346 ARG cc_start: 0.7787 (mtt90) cc_final: 0.7521 (mtt90) REVERT: I 401 VAL cc_start: 0.6218 (OUTLIER) cc_final: 0.5757 (m) REVERT: I 465 GLU cc_start: 0.7892 (tt0) cc_final: 0.7447 (pt0) REVERT: I 517 LEU cc_start: 0.7724 (OUTLIER) cc_final: 0.7419 (pp) REVERT: I 602 THR cc_start: 0.8147 (m) cc_final: 0.7686 (p) REVERT: I 698 SER cc_start: 0.8307 (t) cc_final: 0.7942 (p) REVERT: I 710 ASN cc_start: 0.7975 (p0) cc_final: 0.7734 (p0) REVERT: I 764 LYS cc_start: 0.7977 (tttt) cc_final: 0.7699 (mtpt) REVERT: I 869 MET cc_start: 0.8156 (mtp) cc_final: 0.7879 (mtt) REVERT: I 950 ASP cc_start: 0.7190 (t0) cc_final: 0.6727 (t0) REVERT: I 960 ASN cc_start: 0.8103 (t0) cc_final: 0.7878 (t0) REVERT: I 1017 GLU cc_start: 0.6913 (tm-30) cc_final: 0.6539 (tm-30) REVERT: I 1081 ILE cc_start: 0.8318 (OUTLIER) cc_final: 0.7825 (mm) REVERT: I 1107 ARG cc_start: 0.7227 (mtt90) cc_final: 0.6758 (mtt90) REVERT: I 1129 VAL cc_start: 0.8673 (OUTLIER) cc_final: 0.8406 (p) REVERT: D 55 SER cc_start: 0.6479 (m) cc_final: 0.6235 (t) REVERT: D 76 LYS cc_start: 0.8596 (mmtt) cc_final: 0.8321 (mmtt) REVERT: D 77 ASN cc_start: 0.7800 (OUTLIER) cc_final: 0.7385 (t0) REVERT: D 85 SER cc_start: 0.6820 (t) cc_final: 0.6404 (p) REVERT: D 87 ARG cc_start: 0.6935 (mtm-85) cc_final: 0.6295 (mtm-85) REVERT: D 113 PHE cc_start: 0.5938 (m-10) cc_final: 0.5395 (m-10) REVERT: D 212 ASN cc_start: 0.5970 (m-40) cc_final: 0.5713 (m-40) REVERT: D 213 HIS cc_start: 0.7303 (OUTLIER) cc_final: 0.6869 (t70) REVERT: N 45 LEU cc_start: 0.8424 (OUTLIER) cc_final: 0.7934 (mt) REVERT: N 71 THR cc_start: 0.7167 (p) cc_final: 0.6569 (t) REVERT: J 106 PHE cc_start: 0.7641 (m-80) cc_final: 0.7139 (m-80) REVERT: J 138 ASP cc_start: 0.7943 (t0) cc_final: 0.7652 (t0) REVERT: J 167 THR cc_start: 0.7241 (OUTLIER) cc_final: 0.6901 (m) REVERT: J 169 GLU cc_start: 0.6879 (pm20) cc_final: 0.6189 (pm20) REVERT: J 284 THR cc_start: 0.7793 (t) cc_final: 0.7548 (p) REVERT: J 308 VAL cc_start: 0.8224 (p) cc_final: 0.7953 (m) REVERT: J 401 VAL cc_start: 0.6493 (OUTLIER) cc_final: 0.6051 (m) REVERT: J 544 ASN cc_start: 0.8113 (p0) cc_final: 0.7830 (p0) REVERT: J 588 THR cc_start: 0.8676 (OUTLIER) cc_final: 0.8352 (p) REVERT: J 602 THR cc_start: 0.8283 (m) cc_final: 0.7765 (p) REVERT: J 698 SER cc_start: 0.8442 (t) cc_final: 0.7977 (p) REVERT: J 710 ASN cc_start: 0.7400 (p0) cc_final: 0.7059 (p0) REVERT: J 732 THR cc_start: 0.8797 (OUTLIER) cc_final: 0.8557 (p) REVERT: J 754 LEU cc_start: 0.7885 (mt) cc_final: 0.7590 (mt) REVERT: J 764 LYS cc_start: 0.8145 (tttt) cc_final: 0.7864 (ttmm) REVERT: J 790 LYS cc_start: 0.7985 (mtpt) cc_final: 0.7722 (mtmm) REVERT: J 856 LYS cc_start: 0.8277 (mmtp) cc_final: 0.7975 (mmtp) REVERT: J 904 TYR cc_start: 0.7516 (m-10) cc_final: 0.7165 (m-10) REVERT: J 921 LYS cc_start: 0.8214 (mmmt) cc_final: 0.7845 (mmmt) REVERT: J 994 ASP cc_start: 0.7604 (m-30) cc_final: 0.6890 (t0) REVERT: J 1017 GLU cc_start: 0.6898 (tm-30) cc_final: 0.6569 (tm-30) REVERT: J 1019 ARG cc_start: 0.7083 (tpt170) cc_final: 0.6831 (tpt170) REVERT: J 1072 GLU cc_start: 0.8013 (pm20) cc_final: 0.7542 (pm20) REVERT: J 1133 VAL cc_start: 0.8492 (OUTLIER) cc_final: 0.8177 (t) REVERT: E 28 THR cc_start: 0.8495 (p) cc_final: 0.8216 (t) REVERT: E 46 GLU cc_start: 0.6409 (tm-30) cc_final: 0.5869 (tm-30) REVERT: E 76 LYS cc_start: 0.8592 (mmtt) cc_final: 0.8146 (mmtm) REVERT: E 85 SER cc_start: 0.6664 (t) cc_final: 0.6251 (p) REVERT: E 87 ARG cc_start: 0.7598 (OUTLIER) cc_final: 0.7299 (mtm180) REVERT: O 57 ILE cc_start: 0.8401 (mm) cc_final: 0.8114 (pt) REVERT: K 100 ILE cc_start: 0.7849 (pt) cc_final: 0.7621 (mp) REVERT: K 169 GLU cc_start: 0.6861 (pm20) cc_final: 0.6387 (pm20) REVERT: K 237 ARG cc_start: 0.7138 (mtp180) cc_final: 0.6650 (mtp85) REVERT: K 266 TYR cc_start: 0.7033 (m-80) cc_final: 0.6771 (m-80) REVERT: K 267 VAL cc_start: 0.8116 (OUTLIER) cc_final: 0.7868 (p) REVERT: K 278 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.7801 (tmtp) REVERT: K 290 ASP cc_start: 0.7230 (t0) cc_final: 0.6975 (t0) REVERT: K 340 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.7051 (pm20) REVERT: K 401 VAL cc_start: 0.6161 (OUTLIER) cc_final: 0.5647 (m) REVERT: K 444 LYS cc_start: 0.5162 (OUTLIER) cc_final: 0.4798 (tptm) REVERT: K 586 ASP cc_start: 0.7190 (t0) cc_final: 0.6871 (m-30) REVERT: K 602 THR cc_start: 0.8674 (m) cc_final: 0.8410 (p) REVERT: K 615 VAL cc_start: 0.8141 (t) cc_final: 0.7772 (m) REVERT: K 644 GLN cc_start: 0.7693 (tp40) cc_final: 0.6965 (tp40) REVERT: K 675 GLN cc_start: 0.6984 (mm-40) cc_final: 0.6647 (mm-40) REVERT: K 698 SER cc_start: 0.8718 (t) cc_final: 0.8278 (p) REVERT: K 708 SER cc_start: 0.8311 (OUTLIER) cc_final: 0.8095 (p) REVERT: K 737 ASP cc_start: 0.7165 (t0) cc_final: 0.6879 (t0) REVERT: K 764 LYS cc_start: 0.8051 (tttt) cc_final: 0.7794 (tttt) REVERT: K 776 LYS cc_start: 0.8284 (ttpt) cc_final: 0.7898 (ttmm) REVERT: K 868 GLU cc_start: 0.7227 (tp30) cc_final: 0.6845 (tp30) REVERT: K 869 MET cc_start: 0.8044 (mtp) cc_final: 0.7783 (mtm) REVERT: K 875 SER cc_start: 0.8577 (t) cc_final: 0.8157 (p) REVERT: K 933 LYS cc_start: 0.8113 (mtmm) cc_final: 0.7816 (mtmm) REVERT: K 949 GLN cc_start: 0.8248 (mm-40) cc_final: 0.7288 (mm-40) REVERT: K 1017 GLU cc_start: 0.6846 (tm-30) cc_final: 0.6568 (tm-30) REVERT: K 1029 MET cc_start: 0.7997 (tpp) cc_final: 0.7647 (tpp) REVERT: K 1039 ARG cc_start: 0.8085 (OUTLIER) cc_final: 0.7847 (ptt90) REVERT: K 1135 ASN cc_start: 0.8392 (t0) cc_final: 0.8137 (t0) REVERT: F 65 LYS cc_start: 0.8362 (mtpp) cc_final: 0.7905 (mttp) REVERT: F 76 LYS cc_start: 0.8113 (mttt) cc_final: 0.7877 (mttt) REVERT: F 219 LYS cc_start: 0.6553 (OUTLIER) cc_final: 0.6097 (tmtm) REVERT: P 141 PHE cc_start: 0.7387 (p90) cc_final: 0.6306 (p90) REVERT: L 188 ARG cc_start: 0.7005 (ptp-170) cc_final: 0.6791 (ptp-170) REVERT: L 189 GLU cc_start: 0.6611 (OUTLIER) cc_final: 0.6093 (pm20) REVERT: L 193 LYS cc_start: 0.7864 (mtmt) cc_final: 0.7486 (mtpt) REVERT: L 237 ARG cc_start: 0.7558 (mtp-110) cc_final: 0.6959 (mtm-85) REVERT: L 239 GLN cc_start: 0.7471 (tp-100) cc_final: 0.7257 (tp40) REVERT: L 267 VAL cc_start: 0.8188 (OUTLIER) cc_final: 0.7904 (p) REVERT: L 271 GLN cc_start: 0.7583 (mt0) cc_final: 0.7318 (mt0) REVERT: L 278 LYS cc_start: 0.8422 (OUTLIER) cc_final: 0.7776 (tmtp) REVERT: L 380 TYR cc_start: 0.6097 (m-80) cc_final: 0.5437 (m-10) REVERT: L 386 LYS cc_start: 0.8589 (ttpt) cc_final: 0.8311 (pttm) REVERT: L 495 TYR cc_start: 0.4832 (OUTLIER) cc_final: 0.4563 (p90) REVERT: L 532 ASN cc_start: 0.7550 (t0) cc_final: 0.7309 (t0) REVERT: L 644 GLN cc_start: 0.8014 (tp40) cc_final: 0.7457 (tp40) REVERT: L 656 VAL cc_start: 0.8619 (m) cc_final: 0.8389 (p) REVERT: L 776 LYS cc_start: 0.8438 (ttpt) cc_final: 0.7993 (ttmm) REVERT: L 855 PHE cc_start: 0.7855 (m-10) cc_final: 0.7594 (m-80) REVERT: L 856 LYS cc_start: 0.8010 (mmtp) cc_final: 0.7671 (mttp) REVERT: L 868 GLU cc_start: 0.7171 (tp30) cc_final: 0.6949 (tp30) REVERT: L 872 GLN cc_start: 0.8012 (mt0) cc_final: 0.7649 (tt0) REVERT: L 875 SER cc_start: 0.8696 (t) cc_final: 0.8180 (p) REVERT: L 886 TRP cc_start: 0.7302 (OUTLIER) cc_final: 0.6514 (m100) REVERT: L 900 MET cc_start: 0.7673 (ttm) cc_final: 0.7330 (ttm) REVERT: L 949 GLN cc_start: 0.8419 (mm-40) cc_final: 0.7131 (mm-40) REVERT: L 950 ASP cc_start: 0.7429 (t0) cc_final: 0.6829 (t0) REVERT: L 957 GLN cc_start: 0.7715 (tt0) cc_final: 0.7355 (tt0) REVERT: L 1017 GLU cc_start: 0.6740 (tm-30) cc_final: 0.6285 (tm-30) REVERT: L 1135 ASN cc_start: 0.8138 (t0) cc_final: 0.7604 (t0) REVERT: G 39 GLN cc_start: 0.5660 (tm-30) cc_final: 0.5343 (pp30) REVERT: G 43 LYS cc_start: 0.6234 (OUTLIER) cc_final: 0.5969 (ttpm) REVERT: G 65 LYS cc_start: 0.8340 (mtpp) cc_final: 0.7851 (tppt) REVERT: G 111 TYR cc_start: 0.7868 (m-80) cc_final: 0.7155 (m-80) REVERT: G 156 LYS cc_start: 0.6597 (tptt) cc_final: 0.5900 (tppt) REVERT: G 213 HIS cc_start: 0.7362 (OUTLIER) cc_final: 0.6964 (t70) REVERT: G 219 LYS cc_start: 0.7205 (OUTLIER) cc_final: 0.6869 (tmtm) REVERT: M 56 LEU cc_start: 0.8810 (tp) cc_final: 0.8536 (tt) REVERT: M 113 LYS cc_start: 0.7387 (mppt) cc_final: 0.7028 (mppt) REVERT: M 132 GLU cc_start: 0.6716 (tt0) cc_final: 0.6437 (tt0) REVERT: M 169 GLU cc_start: 0.6832 (pm20) cc_final: 0.6348 (pm20) REVERT: M 172 SER cc_start: 0.8154 (m) cc_final: 0.7645 (t) REVERT: M 189 GLU cc_start: 0.6708 (OUTLIER) cc_final: 0.6221 (pm20) REVERT: M 193 LYS cc_start: 0.7887 (mtmt) cc_final: 0.7522 (mtpt) REVERT: M 204 LYS cc_start: 0.7774 (tptm) cc_final: 0.7173 (tptm) REVERT: M 278 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.7784 (tmtp) REVERT: M 284 THR cc_start: 0.8168 (t) cc_final: 0.7897 (p) REVERT: M 289 VAL cc_start: 0.8694 (t) cc_final: 0.8439 (m) REVERT: M 290 ASP cc_start: 0.7040 (t70) cc_final: 0.6809 (t0) REVERT: M 386 LYS cc_start: 0.7844 (tmmt) cc_final: 0.7467 (pttm) REVERT: M 401 VAL cc_start: 0.6369 (OUTLIER) cc_final: 0.5844 (m) REVERT: M 595 VAL cc_start: 0.8484 (t) cc_final: 0.8071 (p) REVERT: M 596 SER cc_start: 0.8536 (m) cc_final: 0.7998 (p) REVERT: M 602 THR cc_start: 0.8638 (m) cc_final: 0.8358 (m) REVERT: M 656 VAL cc_start: 0.8519 (p) cc_final: 0.8318 (t) REVERT: M 776 LYS cc_start: 0.8085 (ttpt) cc_final: 0.7664 (ttpp) REVERT: M 868 GLU cc_start: 0.7174 (tp30) cc_final: 0.6737 (tp30) REVERT: M 872 GLN cc_start: 0.8150 (mt0) cc_final: 0.7820 (tt0) REVERT: M 875 SER cc_start: 0.8670 (t) cc_final: 0.8201 (p) REVERT: M 928 ASN cc_start: 0.8397 (m-40) cc_final: 0.8037 (m110) REVERT: M 933 LYS cc_start: 0.8190 (mtmm) cc_final: 0.7635 (mtmm) REVERT: M 953 ASN cc_start: 0.7979 (m-40) cc_final: 0.7758 (m110) REVERT: M 957 GLN cc_start: 0.7467 (tt0) cc_final: 0.7140 (tt0) REVERT: M 968 SER cc_start: 0.8251 (m) cc_final: 0.7990 (t) REVERT: M 976 VAL cc_start: 0.8361 (t) cc_final: 0.8007 (m) REVERT: M 988 GLU cc_start: 0.7247 (tp30) cc_final: 0.6782 (tp30) REVERT: M 1017 GLU cc_start: 0.6732 (tm-30) cc_final: 0.6206 (tm-30) REVERT: M 1039 ARG cc_start: 0.7889 (OUTLIER) cc_final: 0.7382 (ptt90) REVERT: M 1135 ASN cc_start: 0.8299 (t0) cc_final: 0.7970 (t0) REVERT: H 65 LYS cc_start: 0.8306 (mtpp) cc_final: 0.8005 (tptp) outliers start: 380 outliers final: 309 residues processed: 1792 average time/residue: 0.6535 time to fit residues: 1989.6917 Evaluate side-chains 1870 residues out of total 7686 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1518 time to evaluate : 5.670 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 117 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 205 HIS Chi-restraints excluded: chain B residue 206 THR Chi-restraints excluded: chain B residue 226 LEU Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 301 CYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 361 CYS Chi-restraints excluded: chain B residue 370 ASN Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 401 VAL Chi-restraints excluded: chain B residue 402 ILE Chi-restraints excluded: chain B residue 403 ARG Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 444 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 478 LYS Chi-restraints excluded: chain B residue 495 TYR Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 523 THR Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 533 LEU Chi-restraints excluded: chain B residue 558 LYS Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 656 VAL Chi-restraints excluded: chain B residue 663 ASP Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 719 THR Chi-restraints excluded: chain B residue 732 THR Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 881 THR Chi-restraints excluded: chain B residue 1029 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1050 MET Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1133 VAL Chi-restraints excluded: chain B residue 1134 ASN Chi-restraints excluded: chain A residue 1 GLU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 153 CYS Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 195 VAL Chi-restraints excluded: chain A residue 206 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 77 VAL Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 158 LYS Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain C residue 199 HIS Chi-restraints excluded: chain C residue 200 GLU Chi-restraints excluded: chain I residue 68 ILE Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 87 ASN Chi-restraints excluded: chain I residue 128 ILE Chi-restraints excluded: chain I residue 131 CYS Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 205 HIS Chi-restraints excluded: chain I residue 208 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain I residue 278 LYS Chi-restraints excluded: chain I residue 301 CYS Chi-restraints excluded: chain I residue 317 ASN Chi-restraints excluded: chain I residue 361 CYS Chi-restraints excluded: chain I residue 370 ASN Chi-restraints excluded: chain I residue 386 LYS Chi-restraints excluded: chain I residue 401 VAL Chi-restraints excluded: chain I residue 402 ILE Chi-restraints excluded: chain I residue 403 ARG Chi-restraints excluded: chain I residue 440 LYS Chi-restraints excluded: chain I residue 444 LYS Chi-restraints excluded: chain I residue 458 LYS Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 THR Chi-restraints excluded: chain I residue 528 LYS Chi-restraints excluded: chain I residue 533 LEU Chi-restraints excluded: chain I residue 558 LYS Chi-restraints excluded: chain I residue 565 PHE Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 581 THR Chi-restraints excluded: chain I residue 587 ILE Chi-restraints excluded: chain I residue 588 THR Chi-restraints excluded: chain I residue 709 ASN Chi-restraints excluded: chain I residue 732 THR Chi-restraints excluded: chain I residue 752 LEU Chi-restraints excluded: chain I residue 791 THR Chi-restraints excluded: chain I residue 821 LEU Chi-restraints excluded: chain I residue 886 TRP Chi-restraints excluded: chain I residue 996 LEU Chi-restraints excluded: chain I residue 1081 ILE Chi-restraints excluded: chain I residue 1129 VAL Chi-restraints excluded: chain D residue 77 ASN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 213 HIS Chi-restraints excluded: chain N residue 21 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 104 LYS Chi-restraints excluded: chain N residue 158 LYS Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 99 ASN Chi-restraints excluded: chain J residue 128 ILE Chi-restraints excluded: chain J residue 167 THR Chi-restraints excluded: chain J residue 189 GLU Chi-restraints excluded: chain J residue 205 HIS Chi-restraints excluded: chain J residue 216 LEU Chi-restraints excluded: chain J residue 281 GLU Chi-restraints excluded: chain J residue 291 CYS Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 340 GLU Chi-restraints excluded: chain J residue 361 CYS Chi-restraints excluded: chain J residue 370 ASN Chi-restraints excluded: chain J residue 385 THR Chi-restraints excluded: chain J residue 401 VAL Chi-restraints excluded: chain J residue 402 ILE Chi-restraints excluded: chain J residue 403 ARG Chi-restraints excluded: chain J residue 440 LYS Chi-restraints excluded: chain J residue 458 LYS Chi-restraints excluded: chain J residue 487 ASN Chi-restraints excluded: chain J residue 528 LYS Chi-restraints excluded: chain J residue 533 LEU Chi-restraints excluded: chain J residue 549 THR Chi-restraints excluded: chain J residue 558 LYS Chi-restraints excluded: chain J residue 569 ILE Chi-restraints excluded: chain J residue 581 THR Chi-restraints excluded: chain J residue 588 THR Chi-restraints excluded: chain J residue 595 VAL Chi-restraints excluded: chain J residue 615 VAL Chi-restraints excluded: chain J residue 663 ASP Chi-restraints excluded: chain J residue 705 VAL Chi-restraints excluded: chain J residue 709 ASN Chi-restraints excluded: chain J residue 725 GLU Chi-restraints excluded: chain J residue 731 MET Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 738 CYS Chi-restraints excluded: chain J residue 752 LEU Chi-restraints excluded: chain J residue 791 THR Chi-restraints excluded: chain J residue 881 THR Chi-restraints excluded: chain J residue 909 ILE Chi-restraints excluded: chain J residue 1050 MET Chi-restraints excluded: chain J residue 1101 HIS Chi-restraints excluded: chain J residue 1104 VAL Chi-restraints excluded: chain J residue 1129 VAL Chi-restraints excluded: chain J residue 1133 VAL Chi-restraints excluded: chain J residue 1136 THR Chi-restraints excluded: chain E residue 1 GLU Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 87 ARG Chi-restraints excluded: chain E residue 104 VAL Chi-restraints excluded: chain E residue 153 CYS Chi-restraints excluded: chain E residue 156 LYS Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 195 VAL Chi-restraints excluded: chain E residue 213 HIS Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 104 LYS Chi-restraints excluded: chain O residue 161 VAL Chi-restraints excluded: chain O residue 197 VAL Chi-restraints excluded: chain O residue 199 HIS Chi-restraints excluded: chain K residue 51 THR Chi-restraints excluded: chain K residue 68 ILE Chi-restraints excluded: chain K residue 87 ASN Chi-restraints excluded: chain K residue 95 ILE Chi-restraints excluded: chain K residue 177 MET Chi-restraints excluded: chain K residue 188 ARG Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 301 CYS Chi-restraints excluded: chain K residue 340 GLU Chi-restraints excluded: chain K residue 364 ASP Chi-restraints excluded: chain K residue 371 LEU Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 393 THR Chi-restraints excluded: chain K residue 401 VAL Chi-restraints excluded: chain K residue 402 ILE Chi-restraints excluded: chain K residue 433 VAL Chi-restraints excluded: chain K residue 444 LYS Chi-restraints excluded: chain K residue 495 TYR Chi-restraints excluded: chain K residue 511 VAL Chi-restraints excluded: chain K residue 528 LYS Chi-restraints excluded: chain K residue 533 LEU Chi-restraints excluded: chain K residue 551 VAL Chi-restraints excluded: chain K residue 558 LYS Chi-restraints excluded: chain K residue 569 ILE Chi-restraints excluded: chain K residue 581 THR Chi-restraints excluded: chain K residue 588 THR Chi-restraints excluded: chain K residue 592 PHE Chi-restraints excluded: chain K residue 610 VAL Chi-restraints excluded: chain K residue 641 ASN Chi-restraints excluded: chain K residue 705 VAL Chi-restraints excluded: chain K residue 708 SER Chi-restraints excluded: chain K residue 878 LEU Chi-restraints excluded: chain K residue 881 THR Chi-restraints excluded: chain K residue 886 TRP Chi-restraints excluded: chain K residue 887 THR Chi-restraints excluded: chain K residue 1030 SER Chi-restraints excluded: chain K residue 1039 ARG Chi-restraints excluded: chain K residue 1050 MET Chi-restraints excluded: chain K residue 1086 LYS Chi-restraints excluded: chain K residue 1129 VAL Chi-restraints excluded: chain K residue 1134 ASN Chi-restraints excluded: chain F residue 7 SER Chi-restraints excluded: chain F residue 12 VAL Chi-restraints excluded: chain F residue 25 SER Chi-restraints excluded: chain F residue 83 MET Chi-restraints excluded: chain F residue 85 SER Chi-restraints excluded: chain F residue 104 VAL Chi-restraints excluded: chain F residue 121 LEU Chi-restraints excluded: chain F residue 124 VAL Chi-restraints excluded: chain F residue 213 HIS Chi-restraints excluded: chain F residue 219 LYS Chi-restraints excluded: chain P residue 30 LYS Chi-restraints excluded: chain P residue 69 THR Chi-restraints excluded: chain P residue 74 ILE Chi-restraints excluded: chain P residue 104 LYS Chi-restraints excluded: chain P residue 158 LYS Chi-restraints excluded: chain P residue 197 VAL Chi-restraints excluded: chain P residue 211 THR Chi-restraints excluded: chain L residue 33 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 95 ILE Chi-restraints excluded: chain L residue 102 ARG Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 189 GLU Chi-restraints excluded: chain L residue 205 HIS Chi-restraints excluded: chain L residue 206 THR Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 216 LEU Chi-restraints excluded: chain L residue 231 ILE Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 278 LYS Chi-restraints excluded: chain L residue 301 CYS Chi-restraints excluded: chain L residue 308 VAL Chi-restraints excluded: chain L residue 318 PHE Chi-restraints excluded: chain L residue 364 ASP Chi-restraints excluded: chain L residue 370 ASN Chi-restraints excluded: chain L residue 371 LEU Chi-restraints excluded: chain L residue 387 LEU Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 402 ILE Chi-restraints excluded: chain L residue 403 ARG Chi-restraints excluded: chain L residue 433 VAL Chi-restraints excluded: chain L residue 440 LYS Chi-restraints excluded: chain L residue 468 ILE Chi-restraints excluded: chain L residue 495 TYR Chi-restraints excluded: chain L residue 511 VAL Chi-restraints excluded: chain L residue 528 LYS Chi-restraints excluded: chain L residue 539 VAL Chi-restraints excluded: chain L residue 551 VAL Chi-restraints excluded: chain L residue 553 THR Chi-restraints excluded: chain L residue 558 LYS Chi-restraints excluded: chain L residue 569 ILE Chi-restraints excluded: chain L residue 581 THR Chi-restraints excluded: chain L residue 588 THR Chi-restraints excluded: chain L residue 641 ASN Chi-restraints excluded: chain L residue 658 ASN Chi-restraints excluded: chain L residue 705 VAL Chi-restraints excluded: chain L residue 709 ASN Chi-restraints excluded: chain L residue 732 THR Chi-restraints excluded: chain L residue 791 THR Chi-restraints excluded: chain L residue 816 SER Chi-restraints excluded: chain L residue 878 LEU Chi-restraints excluded: chain L residue 886 TRP Chi-restraints excluded: chain L residue 915 VAL Chi-restraints excluded: chain L residue 934 ILE Chi-restraints excluded: chain L residue 979 ASP Chi-restraints excluded: chain L residue 1050 MET Chi-restraints excluded: chain L residue 1096 VAL Chi-restraints excluded: chain L residue 1129 VAL Chi-restraints excluded: chain G residue 7 SER Chi-restraints excluded: chain G residue 43 LYS Chi-restraints excluded: chain G residue 52 THR Chi-restraints excluded: chain G residue 58 ILE Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain G residue 213 HIS Chi-restraints excluded: chain G residue 219 LYS Chi-restraints excluded: chain Q residue 30 LYS Chi-restraints excluded: chain Q residue 69 THR Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 74 ILE Chi-restraints excluded: chain Q residue 104 LYS Chi-restraints excluded: chain Q residue 158 LYS Chi-restraints excluded: chain Q residue 197 VAL Chi-restraints excluded: chain M residue 68 ILE Chi-restraints excluded: chain M residue 95 ILE Chi-restraints excluded: chain M residue 166 CYS Chi-restraints excluded: chain M residue 188 ARG Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 245 HIS Chi-restraints excluded: chain M residue 271 GLN Chi-restraints excluded: chain M residue 278 LYS Chi-restraints excluded: chain M residue 291 CYS Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 360 ASN Chi-restraints excluded: chain M residue 361 CYS Chi-restraints excluded: chain M residue 371 LEU Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 393 THR Chi-restraints excluded: chain M residue 401 VAL Chi-restraints excluded: chain M residue 402 ILE Chi-restraints excluded: chain M residue 433 VAL Chi-restraints excluded: chain M residue 481 ASN Chi-restraints excluded: chain M residue 495 TYR Chi-restraints excluded: chain M residue 511 VAL Chi-restraints excluded: chain M residue 528 LYS Chi-restraints excluded: chain M residue 533 LEU Chi-restraints excluded: chain M residue 539 VAL Chi-restraints excluded: chain M residue 569 ILE Chi-restraints excluded: chain M residue 581 THR Chi-restraints excluded: chain M residue 588 THR Chi-restraints excluded: chain M residue 591 SER Chi-restraints excluded: chain M residue 615 VAL Chi-restraints excluded: chain M residue 732 THR Chi-restraints excluded: chain M residue 791 THR Chi-restraints excluded: chain M residue 878 LEU Chi-restraints excluded: chain M residue 881 THR Chi-restraints excluded: chain M residue 886 TRP Chi-restraints excluded: chain M residue 934 ILE Chi-restraints excluded: chain M residue 1039 ARG Chi-restraints excluded: chain M residue 1096 VAL Chi-restraints excluded: chain M residue 1129 VAL Chi-restraints excluded: chain M residue 1134 ASN Chi-restraints excluded: chain H residue 4 LEU Chi-restraints excluded: chain H residue 25 SER Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 213 HIS Chi-restraints excluded: chain R residue 30 LYS Chi-restraints excluded: chain R residue 69 THR Chi-restraints excluded: chain R residue 74 ILE Chi-restraints excluded: chain R residue 104 LYS Chi-restraints excluded: chain R residue 158 LYS Chi-restraints excluded: chain R residue 197 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 882 random chunks: chunk 555 optimal weight: 5.9990 chunk 745 optimal weight: 1.9990 chunk 214 optimal weight: 0.0670 chunk 645 optimal weight: 0.0870 chunk 103 optimal weight: 0.9980 chunk 194 optimal weight: 0.7980 chunk 700 optimal weight: 0.0010 chunk 293 optimal weight: 8.9990 chunk 719 optimal weight: 2.9990 chunk 88 optimal weight: 4.9990 chunk 129 optimal weight: 7.9990 overall best weight: 0.3902 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 481 ASN ** B 616 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 13 GLN A 39 GLN ** A 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 37 GLN ** C 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 317 ASN ** I 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1083 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 171 ASN ** J 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 354 ASN ** J 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 935 GLN ** J 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 450 ASN K 474 GLN K 953 ASN ** K 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 101 GLN ** F 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 641 ASN ** L 992 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 417 ASN M 779 GLN ** M 913 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 960 ASN ** M1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 35 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4277 r_free = 0.4277 target = 0.176462 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.143296 restraints weight = 120802.863| |-----------------------------------------------------------------------------| r_work (start): 0.3832 rms_B_bonded: 3.16 r_work: 0.3702 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.3702 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7246 moved from start: 0.4838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 70808 Z= 0.183 Angle : 0.636 15.559 96505 Z= 0.321 Chirality : 0.045 0.436 11087 Planarity : 0.005 0.061 12421 Dihedral : 6.597 66.714 10849 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 13.16 Ramachandran Plot: Outliers : 0.07 % Allowed : 10.59 % Favored : 89.35 % Rotamer: Outliers : 4.81 % Allowed : 22.85 % Favored : 72.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -2.10 (0.09), residues: 8766 helix: 0.64 (0.15), residues: 1296 sheet: -0.67 (0.12), residues: 2022 loop : -2.34 (0.08), residues: 5448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP E 47 HIS 0.016 0.001 HIS L1083 PHE 0.035 0.001 PHE K 65 TYR 0.029 0.001 TYR K 655 ARG 0.014 0.000 ARG R 76 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 28416.14 seconds wall clock time: 494 minutes 13.22 seconds (29653.22 seconds total)