Starting phenix.real_space_refine on Mon May 13 12:28:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xpm_38556/05_2024/8xpm_38556.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xpm_38556/05_2024/8xpm_38556.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xpm_38556/05_2024/8xpm_38556.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xpm_38556/05_2024/8xpm_38556.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xpm_38556/05_2024/8xpm_38556.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xpm_38556/05_2024/8xpm_38556.pdb" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.016 sd= 0.142 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 196 5.49 5 S 504 5.16 5 C 74360 2.51 5 N 20965 2.21 5 O 24084 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 127": "OD1" <-> "OD2" Residue "B PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f1 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W1 TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U1 TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U1 TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U1 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 TYR 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W2 TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U2 TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b2 PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b2 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b2 TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b2 TYR 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f3 PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W3 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W3 TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W3 TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 ASP 456": "OD1" <-> "OD2" Residue "b3 TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b3 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f4 TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w4 PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 TYR 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 TYR 475": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f5 TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W5 TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w5 TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w5 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U5 PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 GLU 283": "OE1" <-> "OE2" Residue "b5 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b5 PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b5 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b5 TYR 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b5 GLU 371": "OE1" <-> "OE2" Residue "V1 TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v1 PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V2 TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V2 TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V2 PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O1 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O1 PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O1 PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o1 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o1 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O2 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O2 PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P1 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P1 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P1 PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P1 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P2 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P2 PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p2 GLU 53": "OE1" <-> "OE2" Residue "p2 PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q2 PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q2 TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r1 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5322/modules/chem_data/mon_lib" Total number of atoms: 120109 Number of models: 1 Model: "" Number of chains: 68 Chain: "B" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 17, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "O" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "P" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "Q" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "R" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "U" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "V" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "W" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "DA" Number of atoms: 2128 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 2128 Classifications: {'DNA': 104} Link IDs: {'rna3p': 103} Chain: "DB" Number of atoms: 1887 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 1887 Classifications: {'DNA': 92} Link IDs: {'rna3p': 91} Chain: "f" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "w" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "b" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f1" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W1" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w1" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U1" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B1" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 17, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b1" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f2" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W2" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w2" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U2" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B2" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 17, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b2" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f3" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W3" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w3" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U3" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B3" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 17, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b3" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f4" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W4" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w4" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U4" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B4" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 17, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b4" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f5" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 872 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 108} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "W5" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "w5" Number of atoms: 524 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 524 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 1, 'TRANS': 65} Chain: "U5" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1032 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 124} Chain: "B5" Number of atoms: 3727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3727 Classifications: {'peptide': 475} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 17, 'TRANS': 457} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "b5" Number of atoms: 3710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3710 Classifications: {'peptide': 473} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 17, 'TRANS': 455} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "v" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "V1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "v1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "V2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "v2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "o" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "O1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "o1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "O2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "o2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "p" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "P1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "p1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "P2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "p2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "q" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "Q1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "q1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "Q2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "q2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "r" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "R1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "r1" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "R2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "r2" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Time building chain proxies: 45.93, per 1000 atoms: 0.38 Number of scatterers: 120109 At special positions: 0 Unit cell: (179.391, 174.02, 431.828, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 504 16.00 P 196 15.00 O 24084 8.00 N 20965 7.00 C 74360 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=12, symmetry=0 Simple disulfide: pdb=" SG CYS B 123 " - pdb=" SG CYS B 125 " distance=2.03 Simple disulfide: pdb=" SG CYS b 123 " - pdb=" SG CYS b 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB1 123 " - pdb=" SG CYSB1 125 " distance=2.03 Simple disulfide: pdb=" SG CYSb1 123 " - pdb=" SG CYSb1 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB2 123 " - pdb=" SG CYSB2 125 " distance=2.04 Simple disulfide: pdb=" SG CYSb2 123 " - pdb=" SG CYSb2 125 " distance=2.04 Simple disulfide: pdb=" SG CYSB3 123 " - pdb=" SG CYSB3 125 " distance=2.03 Simple disulfide: pdb=" SG CYSb3 123 " - pdb=" SG CYSb3 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB4 123 " - pdb=" SG CYSB4 125 " distance=2.04 Simple disulfide: pdb=" SG CYSb4 123 " - pdb=" SG CYSb4 125 " distance=2.04 Simple disulfide: pdb=" SG CYSB5 123 " - pdb=" SG CYSB5 125 " distance=2.04 Simple disulfide: pdb=" SG CYSb5 123 " - pdb=" SG CYSb5 125 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 39.01 Conformation dependent library (CDL) restraints added in 15.3 seconds 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 27852 Finding SS restraints... Secondary structure from input PDB file: 337 helices and 210 sheets defined 27.9% alpha, 27.6% beta 90 base pairs and 183 stacking pairs defined. Time for finding SS restraints: 31.07 Creating SS restraints... Processing helix chain 'B' and resid 44 through 50 Processing helix chain 'B' and resid 52 through 66 Processing helix chain 'B' and resid 67 through 82 removed outlier: 3.508A pdb=" N VAL B 82 " --> pdb=" O GLN B 78 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 98 Processing helix chain 'B' and resid 100 through 120 Processing helix chain 'B' and resid 133 through 149 Processing helix chain 'B' and resid 179 through 183 Processing helix chain 'B' and resid 249 through 253 removed outlier: 3.633A pdb=" N SER B 253 " --> pdb=" O VAL B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 254 through 278 removed outlier: 3.738A pdb=" N TYR B 278 " --> pdb=" O VAL B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 287 through 296 Processing helix chain 'B' and resid 350 through 367 Processing helix chain 'B' and resid 369 through 375 Processing helix chain 'B' and resid 381 through 422 removed outlier: 4.138A pdb=" N SER B 405 " --> pdb=" O LYS B 401 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N ARG B 406 " --> pdb=" O PHE B 402 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 443 Processing helix chain 'B' and resid 457 through 471 Processing helix chain 'B' and resid 474 through 482 Processing helix chain 'B' and resid 485 through 504 Processing helix chain 'O' and resid 92 through 103 Processing helix chain 'P' and resid 92 through 103 Processing helix chain 'P' and resid 151 through 155 removed outlier: 4.017A pdb=" N ARG P 155 " --> pdb=" O ALA P 152 " (cutoff:3.500A) Processing helix chain 'Q' and resid 92 through 103 Processing helix chain 'R' and resid 92 through 103 Processing helix chain 'R' and resid 151 through 156 removed outlier: 4.349A pdb=" N ARG R 155 " --> pdb=" O MET R 151 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER R 156 " --> pdb=" O ALA R 152 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 151 through 156' Processing helix chain 'U' and resid 5 through 20 removed outlier: 3.686A pdb=" N HIS U 20 " --> pdb=" O ALA U 16 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 87 removed outlier: 4.074A pdb=" N LEU U 80 " --> pdb=" O PRO U 76 " (cutoff:3.500A) Processing helix chain 'U' and resid 90 through 94 removed outlier: 4.312A pdb=" N ASP U 94 " --> pdb=" O VAL U 91 " (cutoff:3.500A) Processing helix chain 'U' and resid 95 through 102 Processing helix chain 'V' and resid 92 through 103 Processing helix chain 'W' and resid 3 through 20 Processing helix chain 'W' and resid 40 through 54 Processing helix chain 'f' and resid 8 through 24 Processing helix chain 'w' and resid 3 through 20 Processing helix chain 'w' and resid 40 through 54 Processing helix chain 'b' and resid 44 through 50 Processing helix chain 'b' and resid 52 through 67 Processing helix chain 'b' and resid 67 through 82 removed outlier: 3.655A pdb=" N VAL b 82 " --> pdb=" O GLN b 78 " (cutoff:3.500A) Processing helix chain 'b' and resid 93 through 98 Processing helix chain 'b' and resid 100 through 120 Processing helix chain 'b' and resid 133 through 149 Processing helix chain 'b' and resid 173 through 177 Processing helix chain 'b' and resid 179 through 183 Processing helix chain 'b' and resid 249 through 253 removed outlier: 3.744A pdb=" N SER b 253 " --> pdb=" O VAL b 250 " (cutoff:3.500A) Processing helix chain 'b' and resid 254 through 278 removed outlier: 3.947A pdb=" N TYR b 278 " --> pdb=" O VAL b 274 " (cutoff:3.500A) Processing helix chain 'b' and resid 287 through 296 Processing helix chain 'b' and resid 350 through 367 Processing helix chain 'b' and resid 369 through 375 Processing helix chain 'b' and resid 381 through 403 Processing helix chain 'b' and resid 403 through 422 removed outlier: 3.624A pdb=" N GLU b 418 " --> pdb=" O CYS b 414 " (cutoff:3.500A) Processing helix chain 'b' and resid 438 through 443 Processing helix chain 'b' and resid 457 through 471 Processing helix chain 'b' and resid 474 through 483 Processing helix chain 'b' and resid 485 through 504 Processing helix chain 'f1' and resid 8 through 23 Processing helix chain 'f1' and resid 68 through 73 removed outlier: 4.171A pdb=" N ARGf1 73 " --> pdb=" O ASPf1 70 " (cutoff:3.500A) Processing helix chain 'W1' and resid 3 through 19 removed outlier: 3.706A pdb=" N LEUW1 17 " --> pdb=" O ALAW1 13 " (cutoff:3.500A) Processing helix chain 'W1' and resid 39 through 54 Processing helix chain 'w1' and resid 3 through 19 Processing helix chain 'w1' and resid 40 through 54 removed outlier: 3.634A pdb=" N VALw1 52 " --> pdb=" O ALAw1 48 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLNw1 53 " --> pdb=" O GLUw1 49 " (cutoff:3.500A) Processing helix chain 'U1' and resid 5 through 20 Processing helix chain 'U1' and resid 76 through 88 removed outlier: 3.858A pdb=" N LEUU1 80 " --> pdb=" O PROU1 76 " (cutoff:3.500A) Processing helix chain 'U1' and resid 88 through 94 removed outlier: 3.886A pdb=" N ASPU1 94 " --> pdb=" O PROU1 90 " (cutoff:3.500A) Processing helix chain 'U1' and resid 95 through 102 removed outlier: 3.525A pdb=" N ASPU1 100 " --> pdb=" O PROU1 96 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEUU1 101 " --> pdb=" O ALAU1 97 " (cutoff:3.500A) Processing helix chain 'B1' and resid 44 through 50 Processing helix chain 'B1' and resid 52 through 66 Processing helix chain 'B1' and resid 67 through 82 removed outlier: 3.610A pdb=" N VALB1 82 " --> pdb=" O GLNB1 78 " (cutoff:3.500A) Processing helix chain 'B1' and resid 93 through 98 Processing helix chain 'B1' and resid 100 through 120 removed outlier: 4.347A pdb=" N GLUB1 120 " --> pdb=" O LYSB1 116 " (cutoff:3.500A) Processing helix chain 'B1' and resid 133 through 149 Processing helix chain 'B1' and resid 173 through 177 Processing helix chain 'B1' and resid 179 through 183 Processing helix chain 'B1' and resid 249 through 253 removed outlier: 3.822A pdb=" N SERB1 253 " --> pdb=" O VALB1 250 " (cutoff:3.500A) Processing helix chain 'B1' and resid 254 through 276 Processing helix chain 'B1' and resid 287 through 296 Processing helix chain 'B1' and resid 350 through 367 Processing helix chain 'B1' and resid 369 through 375 Processing helix chain 'B1' and resid 381 through 403 removed outlier: 3.637A pdb=" N SERB1 392 " --> pdb=" O SERB1 388 " (cutoff:3.500A) Processing helix chain 'B1' and resid 403 through 422 removed outlier: 3.580A pdb=" N GLUB1 418 " --> pdb=" O CYSB1 414 " (cutoff:3.500A) Processing helix chain 'B1' and resid 438 through 443 Processing helix chain 'B1' and resid 457 through 471 removed outlier: 3.583A pdb=" N ALAB1 464 " --> pdb=" O GLUB1 460 " (cutoff:3.500A) Processing helix chain 'B1' and resid 474 through 482 Processing helix chain 'B1' and resid 485 through 504 removed outlier: 4.045A pdb=" N ILEB1 489 " --> pdb=" O ASPB1 485 " (cutoff:3.500A) Processing helix chain 'b1' and resid 44 through 50 Processing helix chain 'b1' and resid 52 through 67 Processing helix chain 'b1' and resid 67 through 82 removed outlier: 3.732A pdb=" N VALb1 82 " --> pdb=" O GLNb1 78 " (cutoff:3.500A) Processing helix chain 'b1' and resid 93 through 98 Processing helix chain 'b1' and resid 100 through 120 Processing helix chain 'b1' and resid 133 through 148 removed outlier: 3.597A pdb=" N ILEb1 138 " --> pdb=" O PHEb1 134 " (cutoff:3.500A) Processing helix chain 'b1' and resid 173 through 177 Processing helix chain 'b1' and resid 179 through 183 Processing helix chain 'b1' and resid 249 through 253 removed outlier: 3.807A pdb=" N SERb1 253 " --> pdb=" O VALb1 250 " (cutoff:3.500A) Processing helix chain 'b1' and resid 254 through 278 Processing helix chain 'b1' and resid 287 through 296 Processing helix chain 'b1' and resid 350 through 367 Processing helix chain 'b1' and resid 369 through 375 Processing helix chain 'b1' and resid 381 through 403 removed outlier: 3.554A pdb=" N GLYb1 398 " --> pdb=" O ALAb1 394 " (cutoff:3.500A) Processing helix chain 'b1' and resid 403 through 422 Processing helix chain 'b1' and resid 438 through 444 Processing helix chain 'b1' and resid 457 through 470 Processing helix chain 'b1' and resid 474 through 483 Processing helix chain 'b1' and resid 485 through 504 removed outlier: 3.699A pdb=" N ILEb1 489 " --> pdb=" O ASPb1 485 " (cutoff:3.500A) Processing helix chain 'f2' and resid 8 through 23 Processing helix chain 'W2' and resid 3 through 20 Processing helix chain 'W2' and resid 40 through 54 removed outlier: 3.535A pdb=" N GLUW2 51 " --> pdb=" O ILEW2 47 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VALW2 52 " --> pdb=" O ALAW2 48 " (cutoff:3.500A) Processing helix chain 'w2' and resid 3 through 19 Processing helix chain 'w2' and resid 39 through 54 removed outlier: 3.756A pdb=" N GLUw2 51 " --> pdb=" O ILEw2 47 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N VALw2 52 " --> pdb=" O ALAw2 48 " (cutoff:3.500A) Processing helix chain 'U2' and resid 5 through 20 Processing helix chain 'U2' and resid 76 through 88 removed outlier: 3.938A pdb=" N LEUU2 80 " --> pdb=" O PROU2 76 " (cutoff:3.500A) Processing helix chain 'U2' and resid 90 through 94 removed outlier: 3.879A pdb=" N ASPU2 94 " --> pdb=" O VALU2 91 " (cutoff:3.500A) Processing helix chain 'U2' and resid 95 through 102 removed outlier: 3.504A pdb=" N ASPU2 100 " --> pdb=" O PROU2 96 " (cutoff:3.500A) Processing helix chain 'B2' and resid 30 through 34 removed outlier: 3.721A pdb=" N GLYB2 33 " --> pdb=" O GLYB2 30 " (cutoff:3.500A) Processing helix chain 'B2' and resid 44 through 50 Processing helix chain 'B2' and resid 52 through 67 Processing helix chain 'B2' and resid 67 through 82 removed outlier: 3.561A pdb=" N VALB2 82 " --> pdb=" O GLNB2 78 " (cutoff:3.500A) Processing helix chain 'B2' and resid 93 through 98 Processing helix chain 'B2' and resid 100 through 120 Processing helix chain 'B2' and resid 133 through 149 Processing helix chain 'B2' and resid 173 through 177 Processing helix chain 'B2' and resid 179 through 183 Processing helix chain 'B2' and resid 249 through 253 removed outlier: 3.765A pdb=" N SERB2 253 " --> pdb=" O VALB2 250 " (cutoff:3.500A) Processing helix chain 'B2' and resid 254 through 278 removed outlier: 3.703A pdb=" N LEUB2 269 " --> pdb=" O GLNB2 265 " (cutoff:3.500A) Processing helix chain 'B2' and resid 287 through 296 Processing helix chain 'B2' and resid 350 through 367 Processing helix chain 'B2' and resid 369 through 375 Processing helix chain 'B2' and resid 381 through 403 Processing helix chain 'B2' and resid 403 through 422 removed outlier: 3.616A pdb=" N CYSB2 414 " --> pdb=" O GLNB2 410 " (cutoff:3.500A) Processing helix chain 'B2' and resid 438 through 443 Processing helix chain 'B2' and resid 457 through 470 Processing helix chain 'B2' and resid 474 through 482 Processing helix chain 'B2' and resid 485 through 504 removed outlier: 3.591A pdb=" N ILEB2 489 " --> pdb=" O ASPB2 485 " (cutoff:3.500A) Processing helix chain 'b2' and resid 44 through 50 Processing helix chain 'b2' and resid 52 through 65 Processing helix chain 'b2' and resid 67 through 82 Processing helix chain 'b2' and resid 93 through 98 Processing helix chain 'b2' and resid 100 through 120 removed outlier: 4.152A pdb=" N GLUb2 110 " --> pdb=" O ALAb2 106 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VALb2 111 " --> pdb=" O PHEb2 107 " (cutoff:3.500A) Processing helix chain 'b2' and resid 133 through 149 removed outlier: 3.600A pdb=" N ILEb2 138 " --> pdb=" O PHEb2 134 " (cutoff:3.500A) Processing helix chain 'b2' and resid 173 through 177 Processing helix chain 'b2' and resid 179 through 183 Processing helix chain 'b2' and resid 249 through 253 removed outlier: 3.677A pdb=" N SERb2 253 " --> pdb=" O VALb2 250 " (cutoff:3.500A) Processing helix chain 'b2' and resid 254 through 278 Processing helix chain 'b2' and resid 287 through 295 removed outlier: 3.605A pdb=" N METb2 292 " --> pdb=" O THRb2 288 " (cutoff:3.500A) Processing helix chain 'b2' and resid 350 through 367 Processing helix chain 'b2' and resid 369 through 375 Processing helix chain 'b2' and resid 381 through 403 Processing helix chain 'b2' and resid 403 through 422 removed outlier: 4.016A pdb=" N CYSb2 414 " --> pdb=" O GLNb2 410 " (cutoff:3.500A) Processing helix chain 'b2' and resid 438 through 443 Processing helix chain 'b2' and resid 457 through 470 Processing helix chain 'b2' and resid 474 through 483 removed outlier: 3.538A pdb=" N GLUb2 478 " --> pdb=" O THRb2 474 " (cutoff:3.500A) Processing helix chain 'b2' and resid 485 through 504 Processing helix chain 'f3' and resid 8 through 23 Processing helix chain 'f3' and resid 70 through 73 removed outlier: 3.816A pdb=" N ARGf3 73 " --> pdb=" O ASPf3 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'f3' and resid 70 through 73' Processing helix chain 'W3' and resid 3 through 20 Processing helix chain 'W3' and resid 40 through 54 removed outlier: 3.584A pdb=" N LEUW3 50 " --> pdb=" O TYRW3 46 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLUW3 51 " --> pdb=" O ILEW3 47 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VALW3 52 " --> pdb=" O ALAW3 48 " (cutoff:3.500A) Processing helix chain 'w3' and resid 3 through 19 Processing helix chain 'w3' and resid 39 through 54 removed outlier: 3.503A pdb=" N LEUw3 43 " --> pdb=" O SERw3 39 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LEUw3 50 " --> pdb=" O TYRw3 46 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VALw3 52 " --> pdb=" O ALAw3 48 " (cutoff:3.500A) Processing helix chain 'U3' and resid 5 through 19 Processing helix chain 'U3' and resid 76 through 86 removed outlier: 4.246A pdb=" N LEUU3 80 " --> pdb=" O PROU3 76 " (cutoff:3.500A) Processing helix chain 'U3' and resid 88 through 93 removed outlier: 3.642A pdb=" N METU3 92 " --> pdb=" O ILEU3 88 " (cutoff:3.500A) Processing helix chain 'U3' and resid 95 through 102 Processing helix chain 'B3' and resid 44 through 50 Processing helix chain 'B3' and resid 52 through 67 Processing helix chain 'B3' and resid 67 through 82 removed outlier: 3.949A pdb=" N VALB3 82 " --> pdb=" O GLNB3 78 " (cutoff:3.500A) Processing helix chain 'B3' and resid 93 through 98 Processing helix chain 'B3' and resid 100 through 120 removed outlier: 3.735A pdb=" N GLUB3 120 " --> pdb=" O LYSB3 116 " (cutoff:3.500A) Processing helix chain 'B3' and resid 133 through 149 Processing helix chain 'B3' and resid 179 through 183 Processing helix chain 'B3' and resid 249 through 253 removed outlier: 3.807A pdb=" N SERB3 253 " --> pdb=" O VALB3 250 " (cutoff:3.500A) Processing helix chain 'B3' and resid 254 through 278 removed outlier: 3.742A pdb=" N TYRB3 278 " --> pdb=" O VALB3 274 " (cutoff:3.500A) Processing helix chain 'B3' and resid 287 through 296 Processing helix chain 'B3' and resid 350 through 367 Processing helix chain 'B3' and resid 369 through 375 Processing helix chain 'B3' and resid 381 through 422 removed outlier: 3.784A pdb=" N SERB3 405 " --> pdb=" O LYSB3 401 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N ARGB3 406 " --> pdb=" O PHEB3 402 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLUB3 418 " --> pdb=" O CYSB3 414 " (cutoff:3.500A) Processing helix chain 'B3' and resid 438 through 444 Processing helix chain 'B3' and resid 457 through 471 Processing helix chain 'B3' and resid 474 through 482 Processing helix chain 'B3' and resid 485 through 504 Processing helix chain 'b3' and resid 44 through 50 Processing helix chain 'b3' and resid 52 through 67 Processing helix chain 'b3' and resid 67 through 79 removed outlier: 3.829A pdb=" N GLNb3 78 " --> pdb=" O ILEb3 74 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ASPb3 79 " --> pdb=" O GLNb3 75 " (cutoff:3.500A) Processing helix chain 'b3' and resid 93 through 98 Processing helix chain 'b3' and resid 100 through 120 Processing helix chain 'b3' and resid 133 through 149 Processing helix chain 'b3' and resid 173 through 177 Processing helix chain 'b3' and resid 179 through 183 Processing helix chain 'b3' and resid 249 through 253 removed outlier: 3.912A pdb=" N SERb3 253 " --> pdb=" O VALb3 250 " (cutoff:3.500A) Processing helix chain 'b3' and resid 254 through 278 Processing helix chain 'b3' and resid 287 through 295 Processing helix chain 'b3' and resid 350 through 367 removed outlier: 3.785A pdb=" N GLNb3 356 " --> pdb=" O SERb3 352 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N SERb3 357 " --> pdb=" O VALb3 353 " (cutoff:3.500A) Processing helix chain 'b3' and resid 369 through 375 Processing helix chain 'b3' and resid 381 through 403 removed outlier: 3.614A pdb=" N TYRb3 395 " --> pdb=" O GLUb3 391 " (cutoff:3.500A) Processing helix chain 'b3' and resid 403 through 422 removed outlier: 3.562A pdb=" N CYSb3 414 " --> pdb=" O GLNb3 410 " (cutoff:3.500A) Processing helix chain 'b3' and resid 438 through 444 Processing helix chain 'b3' and resid 457 through 470 Processing helix chain 'b3' and resid 474 through 483 removed outlier: 3.655A pdb=" N GLUb3 478 " --> pdb=" O THRb3 474 " (cutoff:3.500A) Processing helix chain 'b3' and resid 485 through 504 removed outlier: 3.672A pdb=" N ILEb3 489 " --> pdb=" O ASPb3 485 " (cutoff:3.500A) Processing helix chain 'f4' and resid 8 through 23 Processing helix chain 'f4' and resid 69 through 73 removed outlier: 3.533A pdb=" N ARGf4 73 " --> pdb=" O THRf4 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'f4' and resid 69 through 73' Processing helix chain 'W4' and resid 3 through 20 Processing helix chain 'W4' and resid 40 through 54 removed outlier: 3.758A pdb=" N LEUW4 50 " --> pdb=" O TYRW4 46 " (cutoff:3.500A) Processing helix chain 'w4' and resid 3 through 20 removed outlier: 3.707A pdb=" N GLYw4 20 " --> pdb=" O ASPw4 16 " (cutoff:3.500A) Processing helix chain 'w4' and resid 40 through 54 Processing helix chain 'U4' and resid 5 through 20 Processing helix chain 'U4' and resid 76 through 88 removed outlier: 3.604A pdb=" N LEUU4 80 " --> pdb=" O PROU4 76 " (cutoff:3.500A) Processing helix chain 'U4' and resid 90 through 94 removed outlier: 3.524A pdb=" N ASPU4 94 " --> pdb=" O VALU4 91 " (cutoff:3.500A) Processing helix chain 'U4' and resid 95 through 102 Processing helix chain 'B4' and resid 44 through 50 Processing helix chain 'B4' and resid 52 through 66 removed outlier: 3.548A pdb=" N LEUB4 63 " --> pdb=" O ARGB4 59 " (cutoff:3.500A) Processing helix chain 'B4' and resid 67 through 82 removed outlier: 3.722A pdb=" N VALB4 82 " --> pdb=" O GLNB4 78 " (cutoff:3.500A) Processing helix chain 'B4' and resid 93 through 98 Processing helix chain 'B4' and resid 100 through 120 removed outlier: 3.571A pdb=" N GLUB4 117 " --> pdb=" O ALAB4 113 " (cutoff:3.500A) Processing helix chain 'B4' and resid 133 through 149 Processing helix chain 'B4' and resid 173 through 177 Processing helix chain 'B4' and resid 179 through 183 Processing helix chain 'B4' and resid 249 through 253 removed outlier: 4.068A pdb=" N SERB4 253 " --> pdb=" O VALB4 250 " (cutoff:3.500A) Processing helix chain 'B4' and resid 254 through 278 removed outlier: 3.635A pdb=" N TYRB4 278 " --> pdb=" O VALB4 274 " (cutoff:3.500A) Processing helix chain 'B4' and resid 287 through 296 Processing helix chain 'B4' and resid 350 through 367 Processing helix chain 'B4' and resid 369 through 375 Processing helix chain 'B4' and resid 381 through 403 Processing helix chain 'B4' and resid 403 through 422 removed outlier: 3.516A pdb=" N CYSB4 414 " --> pdb=" O GLNB4 410 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TRPB4 415 " --> pdb=" O METB4 411 " (cutoff:3.500A) Processing helix chain 'B4' and resid 438 through 444 Processing helix chain 'B4' and resid 457 through 470 Processing helix chain 'B4' and resid 474 through 483 removed outlier: 3.523A pdb=" N GLUB4 478 " --> pdb=" O THRB4 474 " (cutoff:3.500A) Processing helix chain 'B4' and resid 485 through 504 removed outlier: 3.682A pdb=" N ILEB4 489 " --> pdb=" O ASPB4 485 " (cutoff:3.500A) Processing helix chain 'b4' and resid 44 through 50 Processing helix chain 'b4' and resid 52 through 67 Processing helix chain 'b4' and resid 67 through 82 Processing helix chain 'b4' and resid 93 through 98 Processing helix chain 'b4' and resid 100 through 120 Processing helix chain 'b4' and resid 133 through 149 removed outlier: 3.577A pdb=" N ILEb4 138 " --> pdb=" O PHEb4 134 " (cutoff:3.500A) Processing helix chain 'b4' and resid 173 through 177 Processing helix chain 'b4' and resid 179 through 183 Processing helix chain 'b4' and resid 249 through 253 removed outlier: 3.853A pdb=" N SERb4 253 " --> pdb=" O VALb4 250 " (cutoff:3.500A) Processing helix chain 'b4' and resid 254 through 278 removed outlier: 3.675A pdb=" N METb4 260 " --> pdb=" O GLUb4 256 " (cutoff:3.500A) Processing helix chain 'b4' and resid 287 through 295 Processing helix chain 'b4' and resid 350 through 367 removed outlier: 3.625A pdb=" N ARGb4 360 " --> pdb=" O GLNb4 356 " (cutoff:3.500A) Processing helix chain 'b4' and resid 369 through 375 Processing helix chain 'b4' and resid 381 through 403 removed outlier: 3.511A pdb=" N SERb4 392 " --> pdb=" O SERb4 388 " (cutoff:3.500A) Processing helix chain 'b4' and resid 403 through 422 removed outlier: 3.653A pdb=" N CYSb4 414 " --> pdb=" O GLNb4 410 " (cutoff:3.500A) Processing helix chain 'b4' and resid 435 through 437 No H-bonds generated for 'chain 'b4' and resid 435 through 437' Processing helix chain 'b4' and resid 438 through 444 Processing helix chain 'b4' and resid 457 through 470 Processing helix chain 'b4' and resid 474 through 483 Processing helix chain 'b4' and resid 485 through 504 removed outlier: 3.852A pdb=" N ILEb4 489 " --> pdb=" O ASPb4 485 " (cutoff:3.500A) Processing helix chain 'f5' and resid 8 through 23 Processing helix chain 'f5' and resid 69 through 73 removed outlier: 4.008A pdb=" N ARGf5 73 " --> pdb=" O ASPf5 70 " (cutoff:3.500A) Processing helix chain 'W5' and resid 3 through 20 Processing helix chain 'W5' and resid 39 through 54 removed outlier: 3.981A pdb=" N LEUW5 43 " --> pdb=" O SERW5 39 " (cutoff:3.500A) Processing helix chain 'w5' and resid 3 through 19 Processing helix chain 'w5' and resid 39 through 54 removed outlier: 4.517A pdb=" N GLUw5 49 " --> pdb=" O LYSw5 45 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LEUw5 50 " --> pdb=" O TYRw5 46 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLUw5 51 " --> pdb=" O ILEw5 47 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N VALw5 52 " --> pdb=" O ALAw5 48 " (cutoff:3.500A) Processing helix chain 'U5' and resid 5 through 19 Processing helix chain 'U5' and resid 76 through 88 removed outlier: 4.012A pdb=" N LEUU5 80 " --> pdb=" O PROU5 76 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILEU5 88 " --> pdb=" O METU5 84 " (cutoff:3.500A) Processing helix chain 'U5' and resid 88 through 93 Processing helix chain 'U5' and resid 95 through 102 removed outlier: 3.699A pdb=" N SERU5 99 " --> pdb=" O ILEU5 95 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ASPU5 100 " --> pdb=" O PROU5 96 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEUU5 101 " --> pdb=" O ALAU5 97 " (cutoff:3.500A) Processing helix chain 'B5' and resid 44 through 50 Processing helix chain 'B5' and resid 52 through 67 removed outlier: 3.630A pdb=" N LEUB5 63 " --> pdb=" O ARGB5 59 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VALB5 64 " --> pdb=" O ALAB5 60 " (cutoff:3.500A) Processing helix chain 'B5' and resid 67 through 82 removed outlier: 3.720A pdb=" N HISB5 77 " --> pdb=" O ALAB5 73 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N GLNB5 78 " --> pdb=" O ILEB5 74 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASPB5 79 " --> pdb=" O GLNB5 75 " (cutoff:3.500A) Processing helix chain 'B5' and resid 93 through 98 Processing helix chain 'B5' and resid 100 through 120 removed outlier: 3.871A pdb=" N GLUB5 112 " --> pdb=" O SERB5 108 " (cutoff:3.500A) Processing helix chain 'B5' and resid 133 through 149 Processing helix chain 'B5' and resid 173 through 177 Processing helix chain 'B5' and resid 179 through 183 removed outlier: 3.584A pdb=" N THRB5 183 " --> pdb=" O PROB5 180 " (cutoff:3.500A) Processing helix chain 'B5' and resid 249 through 253 removed outlier: 3.557A pdb=" N SERB5 253 " --> pdb=" O VALB5 250 " (cutoff:3.500A) Processing helix chain 'B5' and resid 254 through 278 Processing helix chain 'B5' and resid 287 through 296 Processing helix chain 'B5' and resid 350 through 367 Processing helix chain 'B5' and resid 369 through 375 Processing helix chain 'B5' and resid 381 through 403 Processing helix chain 'B5' and resid 403 through 422 Processing helix chain 'B5' and resid 438 through 443 Processing helix chain 'B5' and resid 457 through 471 Processing helix chain 'B5' and resid 474 through 482 removed outlier: 3.616A pdb=" N GLUB5 478 " --> pdb=" O THRB5 474 " (cutoff:3.500A) Processing helix chain 'B5' and resid 485 through 504 removed outlier: 3.637A pdb=" N ILEB5 489 " --> pdb=" O ASPB5 485 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N METB5 498 " --> pdb=" O VALB5 494 " (cutoff:3.500A) Processing helix chain 'b5' and resid 44 through 50 Processing helix chain 'b5' and resid 52 through 67 Processing helix chain 'b5' and resid 67 through 82 removed outlier: 3.751A pdb=" N VALb5 82 " --> pdb=" O GLNb5 78 " (cutoff:3.500A) Processing helix chain 'b5' and resid 93 through 98 Processing helix chain 'b5' and resid 100 through 120 Processing helix chain 'b5' and resid 133 through 148 Processing helix chain 'b5' and resid 173 through 177 Processing helix chain 'b5' and resid 179 through 183 removed outlier: 3.594A pdb=" N ASNb5 182 " --> pdb=" O ASNb5 179 " (cutoff:3.500A) Processing helix chain 'b5' and resid 249 through 253 Processing helix chain 'b5' and resid 254 through 278 removed outlier: 3.632A pdb=" N TYRb5 278 " --> pdb=" O VALb5 274 " (cutoff:3.500A) Processing helix chain 'b5' and resid 287 through 295 Processing helix chain 'b5' and resid 350 through 367 removed outlier: 3.684A pdb=" N ARGb5 360 " --> pdb=" O GLNb5 356 " (cutoff:3.500A) Processing helix chain 'b5' and resid 369 through 375 Processing helix chain 'b5' and resid 381 through 403 Processing helix chain 'b5' and resid 403 through 422 Processing helix chain 'b5' and resid 438 through 443 Processing helix chain 'b5' and resid 457 through 470 removed outlier: 3.502A pdb=" N METb5 466 " --> pdb=" O GLNb5 462 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLUb5 469 " --> pdb=" O VALb5 465 " (cutoff:3.500A) Processing helix chain 'b5' and resid 474 through 483 Processing helix chain 'b5' and resid 485 through 504 Processing helix chain 'v' and resid 92 through 103 Processing helix chain 'v' and resid 152 through 156 removed outlier: 3.732A pdb=" N ARG v 155 " --> pdb=" O ALA v 152 " (cutoff:3.500A) Processing helix chain 'V1' and resid 92 through 103 Processing helix chain 'V1' and resid 151 through 156 removed outlier: 4.204A pdb=" N ARGV1 155 " --> pdb=" O METV1 151 " (cutoff:3.500A) Processing helix chain 'v1' and resid 92 through 103 Processing helix chain 'v1' and resid 151 through 156 removed outlier: 3.889A pdb=" N ARGv1 155 " --> pdb=" O METv1 151 " (cutoff:3.500A) Processing helix chain 'V2' and resid 92 through 103 Processing helix chain 'V2' and resid 151 through 155 removed outlier: 3.536A pdb=" N ASPV2 154 " --> pdb=" O METV2 151 " (cutoff:3.500A) Processing helix chain 'v2' and resid 92 through 103 Processing helix chain 'v2' and resid 151 through 156 Processing helix chain 'o' and resid 92 through 103 Processing helix chain 'O1' and resid 92 through 103 Processing helix chain 'o1' and resid 92 through 103 Processing helix chain 'o1' and resid 151 through 156 Processing helix chain 'O2' and resid 92 through 103 removed outlier: 3.726A pdb=" N LEUO2 97 " --> pdb=" O GLNO2 93 " (cutoff:3.500A) Processing helix chain 'O2' and resid 151 through 156 removed outlier: 4.337A pdb=" N ARGO2 155 " --> pdb=" O METO2 151 " (cutoff:3.500A) Processing helix chain 'o2' and resid 92 through 103 Processing helix chain 'o2' and resid 151 through 156 removed outlier: 4.373A pdb=" N ARGo2 155 " --> pdb=" O METo2 151 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N SERo2 156 " --> pdb=" O ALAo2 152 " (cutoff:3.500A) No H-bonds generated for 'chain 'o2' and resid 151 through 156' Processing helix chain 'p' and resid 92 through 103 Processing helix chain 'p' and resid 151 through 156 Processing helix chain 'P1' and resid 92 through 103 Processing helix chain 'P1' and resid 151 through 155 removed outlier: 3.848A pdb=" N ARGP1 155 " --> pdb=" O ALAP1 152 " (cutoff:3.500A) Processing helix chain 'p1' and resid 92 through 103 Processing helix chain 'p1' and resid 151 through 156 removed outlier: 4.065A pdb=" N ARGp1 155 " --> pdb=" O METp1 151 " (cutoff:3.500A) Processing helix chain 'P2' and resid 92 through 103 Processing helix chain 'P2' and resid 151 through 155 removed outlier: 3.565A pdb=" N ARGP2 155 " --> pdb=" O ALAP2 152 " (cutoff:3.500A) Processing helix chain 'p2' and resid 92 through 103 Processing helix chain 'p2' and resid 151 through 156 removed outlier: 4.110A pdb=" N ARGp2 155 " --> pdb=" O METp2 151 " (cutoff:3.500A) Processing helix chain 'q' and resid 92 through 103 Processing helix chain 'q' and resid 151 through 156 removed outlier: 3.803A pdb=" N ARG q 155 " --> pdb=" O ALA q 152 " (cutoff:3.500A) Processing helix chain 'Q1' and resid 92 through 103 Processing helix chain 'q1' and resid 92 through 103 Processing helix chain 'q1' and resid 151 through 156 Processing helix chain 'Q2' and resid 92 through 103 Processing helix chain 'Q2' and resid 151 through 155 removed outlier: 3.976A pdb=" N ARGQ2 155 " --> pdb=" O ALAQ2 152 " (cutoff:3.500A) Processing helix chain 'q2' and resid 92 through 103 Processing helix chain 'r' and resid 92 through 103 Processing helix chain 'r' and resid 151 through 156 Processing helix chain 'R1' and resid 92 through 103 Processing helix chain 'R1' and resid 151 through 155 removed outlier: 3.670A pdb=" N ARGR1 155 " --> pdb=" O ALAR1 152 " (cutoff:3.500A) Processing helix chain 'r1' and resid 92 through 103 Processing helix chain 'r1' and resid 151 through 156 removed outlier: 4.471A pdb=" N ARGr1 155 " --> pdb=" O METr1 151 " (cutoff:3.500A) Processing helix chain 'R2' and resid 92 through 103 Processing helix chain 'R2' and resid 151 through 156 removed outlier: 4.502A pdb=" N ARGR2 155 " --> pdb=" O METR2 151 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N SERR2 156 " --> pdb=" O ALAR2 152 " (cutoff:3.500A) No H-bonds generated for 'chain 'R2' and resid 151 through 156' Processing helix chain 'r2' and resid 92 through 103 Processing helix chain 'r2' and resid 151 through 156 Processing sheet with id=AA1, first strand: chain 'B' and resid 87 through 90 Processing sheet with id=AA2, first strand: chain 'B' and resid 167 through 172 removed outlier: 4.242A pdb=" N PHE B 152 " --> pdb=" O VAL B 172 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 189 through 190 removed outlier: 6.644A pdb=" N GLN B 194 " --> pdb=" O LEU B 202 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 338 through 341 removed outlier: 8.518A pdb=" N LEUb5 333 " --> pdb=" O ALA B 280 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N ILE B 282 " --> pdb=" O LEUb5 333 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 332 through 333 Processing sheet with id=AA6, first strand: chain 'O' and resid 36 through 38 removed outlier: 5.265A pdb=" N ALA O 107 " --> pdb=" O TYR O 20 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N VAL O 124 " --> pdb=" O THR O 144 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N THR O 144 " --> pdb=" O VAL O 124 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N THR O 132 " --> pdb=" O VAL O 136 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N VAL O 136 " --> pdb=" O THR O 132 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ALA O 85 " --> pdb=" O VAL O 42 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N VAL O 42 " --> pdb=" O ALA O 85 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'O' and resid 36 through 38 removed outlier: 5.265A pdb=" N ALA O 107 " --> pdb=" O TYR O 20 " (cutoff:3.500A) removed outlier: 17.046A pdb=" N ARG O 121 " --> pdb=" O ASP o 56 " (cutoff:3.500A) removed outlier: 13.649A pdb=" N ASP o 56 " --> pdb=" O ARG O 121 " (cutoff:3.500A) removed outlier: 11.663A pdb=" N TRP O 123 " --> pdb=" O SER o 54 " (cutoff:3.500A) removed outlier: 8.775A pdb=" N SER o 54 " --> pdb=" O TRP O 123 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N SER O 125 " --> pdb=" O ALA o 52 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N GLN o 74 " --> pdb=" O GLU o 53 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N TYR o 55 " --> pdb=" O GLN o 72 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLN o 72 " --> pdb=" O TYR o 55 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'O' and resid 70 through 76 removed outlier: 5.794A pdb=" N GLU O 53 " --> pdb=" O GLY O 73 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N LYS O 75 " --> pdb=" O THR O 51 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N THR O 51 " --> pdb=" O LYS O 75 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N SERo2 125 " --> pdb=" O ALA O 52 " (cutoff:3.500A) removed outlier: 9.513A pdb=" N SER O 54 " --> pdb=" O TRPo2 123 " (cutoff:3.500A) removed outlier: 12.166A pdb=" N TRPo2 123 " --> pdb=" O SER O 54 " (cutoff:3.500A) removed outlier: 14.330A pdb=" N ASP O 56 " --> pdb=" O ARGo2 121 " (cutoff:3.500A) removed outlier: 17.382A pdb=" N ARGo2 121 " --> pdb=" O ASP O 56 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ALAo2 107 " --> pdb=" O TYRo2 20 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'O' and resid 70 through 76 removed outlier: 5.794A pdb=" N GLU O 53 " --> pdb=" O GLY O 73 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N LYS O 75 " --> pdb=" O THR O 51 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N THR O 51 " --> pdb=" O LYS O 75 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N SERo2 125 " --> pdb=" O ALA O 52 " (cutoff:3.500A) removed outlier: 9.513A pdb=" N SER O 54 " --> pdb=" O TRPo2 123 " (cutoff:3.500A) removed outlier: 12.166A pdb=" N TRPo2 123 " --> pdb=" O SER O 54 " (cutoff:3.500A) removed outlier: 14.330A pdb=" N ASP O 56 " --> pdb=" O ARGo2 121 " (cutoff:3.500A) removed outlier: 17.382A pdb=" N ARGo2 121 " --> pdb=" O ASP O 56 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N VALo2 124 " --> pdb=" O THRo2 144 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N THRo2 144 " --> pdb=" O VALo2 124 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLYo2 78 " --> pdb=" O ASNo2 145 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N ALAo2 85 " --> pdb=" O VALo2 42 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VALo2 42 " --> pdb=" O ALAo2 85 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'O' and resid 164 through 166 Processing sheet with id=AB2, first strand: chain 'O' and resid 179 through 181 Processing sheet with id=AB3, first strand: chain 'O' and resid 195 through 197 removed outlier: 3.641A pdb=" N GLY O 222 " --> pdb=" O VAL O 243 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'P' and resid 36 through 39 removed outlier: 4.479A pdb=" N LEU P 17 " --> pdb=" O LEU P 39 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ALA P 107 " --> pdb=" O TYR P 20 " (cutoff:3.500A) removed outlier: 6.976A pdb=" N VAL P 117 " --> pdb=" O SER P 150 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N SER P 150 " --> pdb=" O VAL P 117 " (cutoff:3.500A) removed outlier: 8.037A pdb=" N VAL P 119 " --> pdb=" O ARG P 148 " (cutoff:3.500A) removed outlier: 7.702A pdb=" N ARG P 148 " --> pdb=" O VAL P 119 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ARG P 121 " --> pdb=" O VAL P 146 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N LYS P 142 " --> pdb=" O SER P 125 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ILE P 127 " --> pdb=" O THR P 140 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N THR P 140 " --> pdb=" O ILE P 127 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N LYS P 129 " --> pdb=" O THR P 138 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N THR P 138 " --> pdb=" O LYS P 129 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'P' and resid 36 through 39 removed outlier: 4.479A pdb=" N LEU P 17 " --> pdb=" O LEU P 39 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ALA P 107 " --> pdb=" O TYR P 20 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'P' and resid 70 through 76 removed outlier: 4.242A pdb=" N GLU P 53 " --> pdb=" O GLY P 73 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N LYS P 75 " --> pdb=" O THR P 51 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N THR P 51 " --> pdb=" O LYS P 75 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N SERp2 125 " --> pdb=" O ALA P 52 " (cutoff:3.500A) removed outlier: 8.957A pdb=" N SER P 54 " --> pdb=" O TRPp2 123 " (cutoff:3.500A) removed outlier: 11.929A pdb=" N TRPp2 123 " --> pdb=" O SER P 54 " (cutoff:3.500A) removed outlier: 14.121A pdb=" N ASP P 56 " --> pdb=" O ARGp2 121 " (cutoff:3.500A) removed outlier: 16.908A pdb=" N ARGp2 121 " --> pdb=" O ASP P 56 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N ALAp2 107 " --> pdb=" O TYRp2 20 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEUp2 17 " --> pdb=" O LEUp2 39 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 70 through 76 removed outlier: 4.242A pdb=" N GLU P 53 " --> pdb=" O GLY P 73 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N LYS P 75 " --> pdb=" O THR P 51 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N THR P 51 " --> pdb=" O LYS P 75 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N SERp2 125 " --> pdb=" O ALA P 52 " (cutoff:3.500A) removed outlier: 8.957A pdb=" N SER P 54 " --> pdb=" O TRPp2 123 " (cutoff:3.500A) removed outlier: 11.929A pdb=" N TRPp2 123 " --> pdb=" O SER P 54 " (cutoff:3.500A) removed outlier: 14.121A pdb=" N ASP P 56 " --> pdb=" O ARGp2 121 " (cutoff:3.500A) removed outlier: 16.908A pdb=" N ARGp2 121 " --> pdb=" O ASP P 56 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LYSp2 142 " --> pdb=" O SERp2 125 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ILEp2 127 " --> pdb=" O THRp2 140 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N THRp2 140 " --> pdb=" O ILEp2 127 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N LYSp2 129 " --> pdb=" O THRp2 138 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N THRp2 138 " --> pdb=" O LYSp2 129 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N VALp2 131 " --> pdb=" O VALp2 136 " (cutoff:3.500A) removed outlier: 8.106A pdb=" N VALp2 136 " --> pdb=" O VALp2 131 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASPp2 44 " --> pdb=" O THRp2 83 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ALAp2 85 " --> pdb=" O VALp2 42 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N VALp2 42 " --> pdb=" O ALAp2 85 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'P' and resid 164 through 166 Processing sheet with id=AB9, first strand: chain 'P' and resid 196 through 197 Processing sheet with id=AC1, first strand: chain 'Q' and resid 36 through 38 removed outlier: 4.626A pdb=" N ALA Q 107 " --> pdb=" O TYR Q 20 " (cutoff:3.500A) removed outlier: 5.712A pdb=" N ARG Q 121 " --> pdb=" O ARG Q 148 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N ARG Q 148 " --> pdb=" O ARG Q 121 " (cutoff:3.500A) removed outlier: 7.480A pdb=" N TRP Q 123 " --> pdb=" O VAL Q 146 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N VAL Q 146 " --> pdb=" O TRP Q 123 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N SER Q 125 " --> pdb=" O THR Q 144 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR Q 144 " --> pdb=" O SER Q 125 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N ILE Q 127 " --> pdb=" O LYS Q 142 " (cutoff:3.500A) removed outlier: 7.447A pdb=" N LYS Q 142 " --> pdb=" O ILE Q 127 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N LYS Q 129 " --> pdb=" O THR Q 140 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N THR Q 140 " --> pdb=" O LYS Q 129 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLY Q 78 " --> pdb=" O ASN Q 145 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'Q' and resid 36 through 38 removed outlier: 4.626A pdb=" N ALA Q 107 " --> pdb=" O TYR Q 20 " (cutoff:3.500A) removed outlier: 16.704A pdb=" N ARG Q 121 " --> pdb=" O ASP q 56 " (cutoff:3.500A) removed outlier: 12.782A pdb=" N ASP q 56 " --> pdb=" O ARG Q 121 " (cutoff:3.500A) removed outlier: 11.457A pdb=" N TRP Q 123 " --> pdb=" O SER q 54 " (cutoff:3.500A) removed outlier: 8.647A pdb=" N SER q 54 " --> pdb=" O TRP Q 123 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N SER Q 125 " --> pdb=" O ALA q 52 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N GLN q 74 " --> pdb=" O GLU q 53 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N TYR q 55 " --> pdb=" O GLN q 72 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N GLN q 72 " --> pdb=" O TYR q 55 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'Q' and resid 70 through 76 removed outlier: 6.145A pdb=" N GLU Q 53 " --> pdb=" O GLY Q 73 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N LYS Q 75 " --> pdb=" O THR Q 51 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N THR Q 51 " --> pdb=" O LYS Q 75 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N SERq2 125 " --> pdb=" O ALA Q 52 " (cutoff:3.500A) removed outlier: 9.072A pdb=" N SER Q 54 " --> pdb=" O TRPq2 123 " (cutoff:3.500A) removed outlier: 11.840A pdb=" N TRPq2 123 " --> pdb=" O SER Q 54 " (cutoff:3.500A) removed outlier: 14.055A pdb=" N ASP Q 56 " --> pdb=" O ARGq2 121 " (cutoff:3.500A) removed outlier: 16.979A pdb=" N ARGq2 121 " --> pdb=" O ASP Q 56 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N ALAq2 107 " --> pdb=" O TYRq2 20 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'Q' and resid 70 through 76 removed outlier: 6.145A pdb=" N GLU Q 53 " --> pdb=" O GLY Q 73 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N LYS Q 75 " --> pdb=" O THR Q 51 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N THR Q 51 " --> pdb=" O LYS Q 75 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N SERq2 125 " --> pdb=" O ALA Q 52 " (cutoff:3.500A) removed outlier: 9.072A pdb=" N SER Q 54 " --> pdb=" O TRPq2 123 " (cutoff:3.500A) removed outlier: 11.840A pdb=" N TRPq2 123 " --> pdb=" O SER Q 54 " (cutoff:3.500A) removed outlier: 14.055A pdb=" N ASP Q 56 " --> pdb=" O ARGq2 121 " (cutoff:3.500A) removed outlier: 16.979A pdb=" N ARGq2 121 " --> pdb=" O ASP Q 56 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N VALq2 124 " --> pdb=" O THRq2 144 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N THRq2 144 " --> pdb=" O VALq2 124 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N THRq2 132 " --> pdb=" O VALq2 136 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N VALq2 136 " --> pdb=" O THRq2 132 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N ALAq2 85 " --> pdb=" O VALq2 42 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N VALq2 42 " --> pdb=" O ALAq2 85 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'Q' and resid 164 through 166 Processing sheet with id=AC6, first strand: chain 'Q' and resid 179 through 181 removed outlier: 3.752A pdb=" N ILE Q 214 " --> pdb=" O LEU Q 181 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'Q' and resid 196 through 197 Processing sheet with id=AC8, first strand: chain 'R' and resid 36 through 38 removed outlier: 4.957A pdb=" N ALA R 107 " --> pdb=" O TYR R 20 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VAL R 117 " --> pdb=" O SER R 150 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N SER R 150 " --> pdb=" O VAL R 117 " (cutoff:3.500A) removed outlier: 7.625A pdb=" N VAL R 119 " --> pdb=" O ARG R 148 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N ARG R 148 " --> pdb=" O VAL R 119 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N ARG R 121 " --> pdb=" O VAL R 146 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N TRP R 123 " --> pdb=" O THR R 144 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LYS R 142 " --> pdb=" O SER R 125 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ILE R 127 " --> pdb=" O THR R 140 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N THR R 140 " --> pdb=" O ILE R 127 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N LYS R 129 " --> pdb=" O THR R 138 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N THR R 138 " --> pdb=" O LYS R 129 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N VAL R 131 " --> pdb=" O VAL R 136 " (cutoff:3.500A) removed outlier: 8.420A pdb=" N VAL R 136 " --> pdb=" O VAL R 131 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'R' and resid 36 through 38 removed outlier: 4.957A pdb=" N ALA R 107 " --> pdb=" O TYR R 20 " (cutoff:3.500A) removed outlier: 17.216A pdb=" N ARG R 121 " --> pdb=" O ASP r 56 " (cutoff:3.500A) removed outlier: 13.669A pdb=" N ASP r 56 " --> pdb=" O ARG R 121 " (cutoff:3.500A) removed outlier: 11.753A pdb=" N TRP R 123 " --> pdb=" O SER r 54 " (cutoff:3.500A) removed outlier: 8.757A pdb=" N SER r 54 " --> pdb=" O TRP R 123 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N SER R 125 " --> pdb=" O ALA r 52 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N THR r 51 " --> pdb=" O LYS r 75 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N LYS r 75 " --> pdb=" O THR r 51 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N GLU r 53 " --> pdb=" O GLY r 73 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'R' and resid 70 through 76 removed outlier: 5.798A pdb=" N GLU R 53 " --> pdb=" O GLY R 73 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LYS R 75 " --> pdb=" O THR R 51 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N THR R 51 " --> pdb=" O LYS R 75 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N SERr2 125 " --> pdb=" O ALA R 52 " (cutoff:3.500A) removed outlier: 8.809A pdb=" N SER R 54 " --> pdb=" O TRPr2 123 " (cutoff:3.500A) removed outlier: 11.733A pdb=" N TRPr2 123 " --> pdb=" O SER R 54 " (cutoff:3.500A) removed outlier: 13.554A pdb=" N ASP R 56 " --> pdb=" O ARGr2 121 " (cutoff:3.500A) removed outlier: 16.516A pdb=" N ARGr2 121 " --> pdb=" O ASP R 56 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N THRr2 116 " --> pdb=" O PHEr2 112 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N ALAr2 107 " --> pdb=" O TYRr2 20 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEUr2 17 " --> pdb=" O LEUr2 39 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'R' and resid 70 through 76 removed outlier: 5.798A pdb=" N GLU R 53 " --> pdb=" O GLY R 73 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LYS R 75 " --> pdb=" O THR R 51 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N THR R 51 " --> pdb=" O LYS R 75 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N SERr2 125 " --> pdb=" O ALA R 52 " (cutoff:3.500A) removed outlier: 8.809A pdb=" N SER R 54 " --> pdb=" O TRPr2 123 " (cutoff:3.500A) removed outlier: 11.733A pdb=" N TRPr2 123 " --> pdb=" O SER R 54 " (cutoff:3.500A) removed outlier: 13.554A pdb=" N ASP R 56 " --> pdb=" O ARGr2 121 " (cutoff:3.500A) removed outlier: 16.516A pdb=" N ARGr2 121 " --> pdb=" O ASP R 56 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N VALr2 117 " --> pdb=" O SERr2 150 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N SERr2 150 " --> pdb=" O VALr2 117 " (cutoff:3.500A) removed outlier: 7.872A pdb=" N VALr2 119 " --> pdb=" O ARGr2 148 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N ARGr2 148 " --> pdb=" O VALr2 119 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ARGr2 121 " --> pdb=" O VALr2 146 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N LYSr2 142 " --> pdb=" O SERr2 125 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILEr2 127 " --> pdb=" O THRr2 140 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N THRr2 140 " --> pdb=" O ILEr2 127 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LYSr2 129 " --> pdb=" O THRr2 138 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N THRr2 138 " --> pdb=" O LYSr2 129 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N VALr2 131 " --> pdb=" O VALr2 136 " (cutoff:3.500A) removed outlier: 8.562A pdb=" N VALr2 136 " --> pdb=" O VALr2 131 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N ALAr2 85 " --> pdb=" O VALr2 42 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N VALr2 42 " --> pdb=" O ALAr2 85 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'R' and resid 164 through 166 removed outlier: 3.570A pdb=" N ILE R 214 " --> pdb=" O LEU R 181 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'R' and resid 196 through 197 removed outlier: 4.302A pdb=" N GLY R 222 " --> pdb=" O VAL R 243 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'U' and resid 26 through 28 removed outlier: 7.107A pdb=" N PHE U 27 " --> pdb=" O VAL U 44 " (cutoff:3.500A) removed outlier: 9.078A pdb=" N LEU U 46 " --> pdb=" O PHE U 27 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N GLN U 62 " --> pdb=" O ALA U 49 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N TRP U 121 " --> pdb=" O ARG U 114 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N ARG U 114 " --> pdb=" O TRP U 121 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N SER U 123 " --> pdb=" O TYR U 112 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N TYR U 112 " --> pdb=" O SER U 123 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ASP U 125 " --> pdb=" O TYR U 110 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N TYR U 110 " --> pdb=" O ASP U 125 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N THR U 127 " --> pdb=" O SER U 108 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'V' and resid 36 through 38 removed outlier: 5.092A pdb=" N ALA V 107 " --> pdb=" O TYR V 20 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LYS V 142 " --> pdb=" O SER V 125 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ILE V 127 " --> pdb=" O THR V 140 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N THR V 140 " --> pdb=" O ILE V 127 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N LYS V 129 " --> pdb=" O THR V 138 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N THR V 138 " --> pdb=" O LYS V 129 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VAL V 131 " --> pdb=" O VAL V 136 " (cutoff:3.500A) removed outlier: 8.558A pdb=" N VAL V 136 " --> pdb=" O VAL V 131 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SER V 81 " --> pdb=" O LEU V 45 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N LEU V 45 " --> pdb=" O SER V 81 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N THR V 83 " --> pdb=" O LYS V 43 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'V' and resid 36 through 38 removed outlier: 5.092A pdb=" N ALA V 107 " --> pdb=" O TYR V 20 " (cutoff:3.500A) removed outlier: 17.459A pdb=" N ARG V 121 " --> pdb=" O ASP v 56 " (cutoff:3.500A) removed outlier: 13.707A pdb=" N ASP v 56 " --> pdb=" O ARG V 121 " (cutoff:3.500A) removed outlier: 11.757A pdb=" N TRP V 123 " --> pdb=" O SER v 54 " (cutoff:3.500A) removed outlier: 8.888A pdb=" N SER v 54 " --> pdb=" O TRP V 123 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N SER V 125 " --> pdb=" O ALA v 52 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLU v 53 " --> pdb=" O GLN v 74 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N GLN v 74 " --> pdb=" O GLU v 53 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N TYR v 55 " --> pdb=" O GLN v 72 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N GLN v 72 " --> pdb=" O TYR v 55 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'V' and resid 70 through 76 removed outlier: 5.504A pdb=" N GLN V 72 " --> pdb=" O TYR V 55 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N TYR V 55 " --> pdb=" O GLN V 72 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLN V 74 " --> pdb=" O GLU V 53 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU V 53 " --> pdb=" O GLN V 74 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N SERv2 125 " --> pdb=" O ALA V 52 " (cutoff:3.500A) removed outlier: 9.047A pdb=" N SER V 54 " --> pdb=" O TRPv2 123 " (cutoff:3.500A) removed outlier: 11.902A pdb=" N TRPv2 123 " --> pdb=" O SER V 54 " (cutoff:3.500A) removed outlier: 14.107A pdb=" N ASP V 56 " --> pdb=" O ARGv2 121 " (cutoff:3.500A) removed outlier: 17.912A pdb=" N ARGv2 121 " --> pdb=" O ASP V 56 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N ALAv2 107 " --> pdb=" O TYRv2 20 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'V' and resid 70 through 76 removed outlier: 5.504A pdb=" N GLN V 72 " --> pdb=" O TYR V 55 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N TYR V 55 " --> pdb=" O GLN V 72 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLN V 74 " --> pdb=" O GLU V 53 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU V 53 " --> pdb=" O GLN V 74 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N SERv2 125 " --> pdb=" O ALA V 52 " (cutoff:3.500A) removed outlier: 9.047A pdb=" N SER V 54 " --> pdb=" O TRPv2 123 " (cutoff:3.500A) removed outlier: 11.902A pdb=" N TRPv2 123 " --> pdb=" O SER V 54 " (cutoff:3.500A) removed outlier: 14.107A pdb=" N ASP V 56 " --> pdb=" O ARGv2 121 " (cutoff:3.500A) removed outlier: 17.912A pdb=" N ARGv2 121 " --> pdb=" O ASP V 56 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N VALv2 124 " --> pdb=" O THRv2 144 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N THRv2 144 " --> pdb=" O VALv2 124 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'V' and resid 164 through 166 Processing sheet with id=AE2, first strand: chain 'V' and resid 196 through 197 Processing sheet with id=AE3, first strand: chain 'W' and resid 23 through 28 removed outlier: 6.077A pdb=" N ALA W 24 " --> pdb=" O PHE W 35 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ALAw5 24 " --> pdb=" O PHEw5 35 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ARGw5 32 " --> pdb=" O VALW5 26 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N VALW5 26 " --> pdb=" O ARGw5 32 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N GLUw5 34 " --> pdb=" O ALAW5 24 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N ALAW5 24 " --> pdb=" O PHEW5 35 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N THRw4 25 " --> pdb=" O GLUW5 34 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ALAw4 24 " --> pdb=" O PHEw4 35 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N ALAW4 24 " --> pdb=" O PHEW4 35 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N THRw3 25 " --> pdb=" O GLUW4 34 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N ALAw3 24 " --> pdb=" O PHEw3 35 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ARGw3 32 " --> pdb=" O VALW3 26 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N VALW3 26 " --> pdb=" O ARGw3 32 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N GLUw3 34 " --> pdb=" O ALAW3 24 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLUW3 34 " --> pdb=" O THRw2 25 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N THRw2 25 " --> pdb=" O GLUW3 34 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ALAW2 24 " --> pdb=" O PHEW2 35 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THRw1 25 " --> pdb=" O GLUW2 34 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N ALAw1 24 " --> pdb=" O PHEw1 35 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N ALAW1 24 " --> pdb=" O PHEW1 35 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARGW1 31 " --> pdb=" O LYSW1 28 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N ARGW1 32 " --> pdb=" O VAL w 26 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N VAL w 26 " --> pdb=" O ARGW1 32 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N GLUW1 34 " --> pdb=" O ALA w 24 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N ALA w 24 " --> pdb=" O PHE w 35 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N ARG w 32 " --> pdb=" O VAL W 26 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N VAL W 26 " --> pdb=" O ARG w 32 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N GLU w 34 " --> pdb=" O ALA W 24 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'f' and resid 37 through 41 removed outlier: 3.723A pdb=" N ALA f 37 " --> pdb=" O ILE f 29 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N TRP f 104 " --> pdb=" O ASP f 91 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'f' and resid 47 through 48 Processing sheet with id=AE6, first strand: chain 'f' and resid 67 through 68 Processing sheet with id=AE7, first strand: chain 'w' and resid 66 through 67 Processing sheet with id=AE8, first strand: chain 'b' and resid 87 through 90 Processing sheet with id=AE9, first strand: chain 'b' and resid 167 through 172 removed outlier: 4.275A pdb=" N PHE b 152 " --> pdb=" O VAL b 172 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'b' and resid 189 through 190 Processing sheet with id=AF2, first strand: chain 'f1' and resid 37 through 41 removed outlier: 3.743A pdb=" N ALAf1 37 " --> pdb=" O ILEf1 29 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THRf1 30 " --> pdb=" O THRf1 80 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THRf1 80 " --> pdb=" O THRf1 30 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N TRPf1 104 " --> pdb=" O ASPf1 91 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'f1' and resid 47 through 48 removed outlier: 3.715A pdb=" N ASNf1 48 " --> pdb=" O GLYf1 60 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'w1' and resid 65 through 67 Processing sheet with id=AF5, first strand: chain 'U1' and resid 41 through 50 removed outlier: 3.582A pdb=" N ALAU1 41 " --> pdb=" O PHEU1 70 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N GLNU1 62 " --> pdb=" O ALAU1 49 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLYU1 109 " --> pdb=" O THRU1 127 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N VALU1 129 " --> pdb=" O ALAU1 107 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ALAU1 107 " --> pdb=" O VALU1 129 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N THRU1 131 " --> pdb=" O METU1 105 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N METU1 105 " --> pdb=" O THRU1 131 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'B1' and resid 86 through 90 Processing sheet with id=AF7, first strand: chain 'B1' and resid 167 through 172 removed outlier: 3.826A pdb=" N PHEB1 152 " --> pdb=" O VALB1 172 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'B1' and resid 189 through 190 removed outlier: 6.446A pdb=" N GLNB1 194 " --> pdb=" O LEUB1 202 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'B1' and resid 280 through 282 Processing sheet with id=AG1, first strand: chain 'B1' and resid 332 through 333 Processing sheet with id=AG2, first strand: chain 'b1' and resid 87 through 90 Processing sheet with id=AG3, first strand: chain 'b1' and resid 167 through 172 removed outlier: 3.817A pdb=" N PHEb1 152 " --> pdb=" O VALb1 172 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'b1' and resid 189 through 190 removed outlier: 6.412A pdb=" N GLNb1 194 " --> pdb=" O LEUb1 202 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'f2' and resid 37 through 40 removed outlier: 4.009A pdb=" N ALAf2 37 " --> pdb=" O ILEf2 29 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N TRPf2 104 " --> pdb=" O ASPf2 91 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'W2' and resid 66 through 67 Processing sheet with id=AG7, first strand: chain 'U2' and resid 41 through 50 removed outlier: 3.614A pdb=" N ALAU2 41 " --> pdb=" O PHEU2 70 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N GLNU2 62 " --> pdb=" O ALAU2 49 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N TRPU2 121 " --> pdb=" O ARGU2 114 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N ARGU2 114 " --> pdb=" O TRPU2 121 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N SERU2 123 " --> pdb=" O TYRU2 112 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N TYRU2 112 " --> pdb=" O SERU2 123 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ASPU2 125 " --> pdb=" O TYRU2 110 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N TYRU2 110 " --> pdb=" O ASPU2 125 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N THRU2 127 " --> pdb=" O SERU2 108 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'B2' and resid 87 through 90 Processing sheet with id=AG9, first strand: chain 'B2' and resid 167 through 172 removed outlier: 4.032A pdb=" N PHEB2 152 " --> pdb=" O VALB2 172 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'B2' and resid 189 through 190 removed outlier: 6.520A pdb=" N GLNB2 194 " --> pdb=" O LEUB2 202 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'B2' and resid 280 through 282 Processing sheet with id=AH3, first strand: chain 'B2' and resid 332 through 333 removed outlier: 3.530A pdb=" N SERb2 338 " --> pdb=" O GLUb2 283 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'b2' and resid 87 through 90 Processing sheet with id=AH5, first strand: chain 'b2' and resid 169 through 172 removed outlier: 3.528A pdb=" N ARGb2 170 " --> pdb=" O GLNb2 154 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N PHEb2 152 " --> pdb=" O VALb2 172 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'b2' and resid 189 through 190 removed outlier: 6.674A pdb=" N GLNb2 194 " --> pdb=" O LEUb2 202 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'f3' and resid 37 through 41 removed outlier: 3.587A pdb=" N ALAf3 37 " --> pdb=" O ILEf3 29 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THRf3 80 " --> pdb=" O THRf3 30 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N TRPf3 104 " --> pdb=" O ASPf3 91 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'f3' and resid 47 through 48 Processing sheet with id=AH9, first strand: chain 'f3' and resid 67 through 68 Processing sheet with id=AI1, first strand: chain 'W3' and resid 65 through 67 removed outlier: 3.762A pdb=" N VALB3 323 " --> pdb=" O GLYW3 65 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'U3' and resid 41 through 47 removed outlier: 3.734A pdb=" N ALAU3 41 " --> pdb=" O PHEU3 70 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYRU3 45 " --> pdb=" O HISU3 66 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N VALU3 129 " --> pdb=" O ALAU3 107 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N ALAU3 107 " --> pdb=" O VALU3 129 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THRU3 131 " --> pdb=" O METU3 105 " (cutoff:3.500A) removed outlier: 5.700A pdb=" N METU3 105 " --> pdb=" O THRU3 131 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'B3' and resid 87 through 90 Processing sheet with id=AI4, first strand: chain 'B3' and resid 167 through 172 removed outlier: 4.000A pdb=" N PHEB3 152 " --> pdb=" O VALB3 172 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'B3' and resid 189 through 190 removed outlier: 6.371A pdb=" N GLNB3 194 " --> pdb=" O LEUB3 202 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'B3' and resid 281 through 282 Processing sheet with id=AI7, first strand: chain 'B3' and resid 332 through 333 Processing sheet with id=AI8, first strand: chain 'b3' and resid 87 through 90 Processing sheet with id=AI9, first strand: chain 'b3' and resid 167 through 170 Processing sheet with id=AJ1, first strand: chain 'b3' and resid 189 through 190 removed outlier: 6.404A pdb=" N GLNb3 194 " --> pdb=" O LEUb3 202 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'f4' and resid 37 through 41 removed outlier: 7.107A pdb=" N TRPf4 104 " --> pdb=" O ASPf4 91 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'f4' and resid 47 through 48 removed outlier: 4.090A pdb=" N ASNf4 48 " --> pdb=" O GLYf4 60 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'f4' and resid 67 through 68 Processing sheet with id=AJ5, first strand: chain 'W4' and resid 66 through 67 Processing sheet with id=AJ6, first strand: chain 'w4' and resid 66 through 67 Processing sheet with id=AJ7, first strand: chain 'U4' and resid 42 through 50 removed outlier: 5.921A pdb=" N GLNU4 62 " --> pdb=" O ALAU4 49 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N ASPU4 125 " --> pdb=" O TYRU4 110 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N TYRU4 110 " --> pdb=" O ASPU4 125 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N THRU4 127 " --> pdb=" O SERU4 108 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'U4' and resid 42 through 50 removed outlier: 5.921A pdb=" N GLNU4 62 " --> pdb=" O ALAU4 49 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'B4' and resid 86 through 90 Processing sheet with id=AK1, first strand: chain 'B4' and resid 167 through 172 removed outlier: 3.915A pdb=" N PHEB4 152 " --> pdb=" O VALB4 172 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'B4' and resid 189 through 190 removed outlier: 6.261A pdb=" N GLNB4 194 " --> pdb=" O LEUB4 202 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'B4' and resid 280 through 282 Processing sheet with id=AK4, first strand: chain 'B4' and resid 332 through 333 Processing sheet with id=AK5, first strand: chain 'b4' and resid 87 through 90 Processing sheet with id=AK6, first strand: chain 'b4' and resid 167 through 172 removed outlier: 4.049A pdb=" N PHEb4 152 " --> pdb=" O VALb4 172 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'b4' and resid 189 through 190 removed outlier: 6.406A pdb=" N GLNb4 194 " --> pdb=" O LEUb4 202 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'f5' and resid 25 through 29 Processing sheet with id=AK9, first strand: chain 'f5' and resid 47 through 48 Processing sheet with id=AL1, first strand: chain 'f5' and resid 80 through 83 removed outlier: 7.040A pdb=" N TRPf5 104 " --> pdb=" O ASPf5 91 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'W5' and resid 65 through 67 removed outlier: 6.669A pdb=" N GLYW5 65 " --> pdb=" O VALB5 323 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL2 Processing sheet with id=AL3, first strand: chain 'U5' and resid 26 through 28 removed outlier: 7.312A pdb=" N PHEU5 27 " --> pdb=" O VALU5 44 " (cutoff:3.500A) removed outlier: 9.383A pdb=" N LEUU5 46 " --> pdb=" O PHEU5 27 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALAU5 41 " --> pdb=" O PHEU5 70 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALAU5 49 " --> pdb=" O GLNU5 62 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N GLNU5 62 " --> pdb=" O ALAU5 49 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N VALU5 129 " --> pdb=" O ALAU5 107 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N ALAU5 107 " --> pdb=" O VALU5 129 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N THRU5 131 " --> pdb=" O METU5 105 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N METU5 105 " --> pdb=" O THRU5 131 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'B5' and resid 87 through 90 Processing sheet with id=AL5, first strand: chain 'B5' and resid 167 through 172 removed outlier: 3.717A pdb=" N PHEB5 152 " --> pdb=" O VALB5 172 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VALB5 236 " --> pdb=" O LEUB5 151 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'B5' and resid 189 through 190 removed outlier: 6.479A pdb=" N GLNB5 194 " --> pdb=" O LEUB5 202 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'B5' and resid 280 through 282 Processing sheet with id=AL8, first strand: chain 'B5' and resid 332 through 333 Processing sheet with id=AL9, first strand: chain 'b5' and resid 87 through 90 Processing sheet with id=AM1, first strand: chain 'b5' and resid 167 through 172 removed outlier: 3.865A pdb=" N PHEb5 152 " --> pdb=" O VALb5 172 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VALb5 236 " --> pdb=" O LEUb5 151 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'b5' and resid 189 through 190 removed outlier: 6.607A pdb=" N GLNb5 194 " --> pdb=" O LEUb5 202 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'v' and resid 36 through 38 removed outlier: 4.975A pdb=" N ALA v 107 " --> pdb=" O TYR v 20 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N LYS v 142 " --> pdb=" O SER v 125 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N ILE v 127 " --> pdb=" O THR v 140 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N THR v 140 " --> pdb=" O ILE v 127 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N LYS v 129 " --> pdb=" O THR v 138 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N THR v 138 " --> pdb=" O LYS v 129 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL v 131 " --> pdb=" O VAL v 136 " (cutoff:3.500A) removed outlier: 8.695A pdb=" N VAL v 136 " --> pdb=" O VAL v 131 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ALA v 85 " --> pdb=" O VAL v 42 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N VAL v 42 " --> pdb=" O ALA v 85 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'v' and resid 165 through 166 Processing sheet with id=AM5, first strand: chain 'v' and resid 179 through 181 Processing sheet with id=AM6, first strand: chain 'v' and resid 195 through 197 Processing sheet with id=AM7, first strand: chain 'V1' and resid 36 through 39 removed outlier: 4.695A pdb=" N LEUV1 17 " --> pdb=" O LEUV1 39 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ALAV1 107 " --> pdb=" O TYRV1 20 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N VALV1 117 " --> pdb=" O SERV1 150 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N SERV1 150 " --> pdb=" O VALV1 117 " (cutoff:3.500A) removed outlier: 8.351A pdb=" N VALV1 119 " --> pdb=" O ARGV1 148 " (cutoff:3.500A) removed outlier: 8.196A pdb=" N ARGV1 148 " --> pdb=" O VALV1 119 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ARGV1 121 " --> pdb=" O VALV1 146 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N LYSV1 142 " --> pdb=" O SERV1 125 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N ILEV1 127 " --> pdb=" O THRV1 140 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N THRV1 140 " --> pdb=" O ILEV1 127 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N LYSV1 129 " --> pdb=" O THRV1 138 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N THRV1 138 " --> pdb=" O LYSV1 129 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THRV1 83 " --> pdb=" O ASPV1 44 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ALAV1 85 " --> pdb=" O VALV1 42 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALV1 42 " --> pdb=" O ALAV1 85 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'V1' and resid 36 through 39 removed outlier: 4.695A pdb=" N LEUV1 17 " --> pdb=" O LEUV1 39 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ALAV1 107 " --> pdb=" O TYRV1 20 " (cutoff:3.500A) removed outlier: 17.120A pdb=" N ARGV1 121 " --> pdb=" O ASPv1 56 " (cutoff:3.500A) removed outlier: 13.925A pdb=" N ASPv1 56 " --> pdb=" O ARGV1 121 " (cutoff:3.500A) removed outlier: 11.464A pdb=" N TRPV1 123 " --> pdb=" O SERv1 54 " (cutoff:3.500A) removed outlier: 8.834A pdb=" N SERv1 54 " --> pdb=" O TRPV1 123 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N SERV1 125 " --> pdb=" O ALAv1 52 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N THRv1 51 " --> pdb=" O LYSv1 75 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N LYSv1 75 " --> pdb=" O THRv1 51 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLUv1 53 " --> pdb=" O GLYv1 73 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'V1' and resid 51 through 56 removed outlier: 4.183A pdb=" N GLNV1 74 " --> pdb=" O GLUV1 53 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N TYRV1 55 " --> pdb=" O GLNV1 72 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N GLNV1 72 " --> pdb=" O TYRV1 55 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'V1' and resid 164 through 166 Processing sheet with id=AN2, first strand: chain 'V1' and resid 196 through 197 Processing sheet with id=AN3, first strand: chain 'v1' and resid 36 through 38 removed outlier: 5.017A pdb=" N ALAv1 107 " --> pdb=" O TYRv1 20 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N VALv1 124 " --> pdb=" O THRv1 144 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N THRv1 144 " --> pdb=" O VALv1 124 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N ALAv1 85 " --> pdb=" O VALv1 42 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N VALv1 42 " --> pdb=" O ALAv1 85 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'v1' and resid 36 through 38 removed outlier: 5.017A pdb=" N ALAv1 107 " --> pdb=" O TYRv1 20 " (cutoff:3.500A) removed outlier: 17.683A pdb=" N ARGv1 121 " --> pdb=" O ASPV2 56 " (cutoff:3.500A) removed outlier: 14.302A pdb=" N ASPV2 56 " --> pdb=" O ARGv1 121 " (cutoff:3.500A) removed outlier: 11.805A pdb=" N TRPv1 123 " --> pdb=" O SERV2 54 " (cutoff:3.500A) removed outlier: 8.748A pdb=" N SERV2 54 " --> pdb=" O TRPv1 123 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N SERv1 125 " --> pdb=" O ALAV2 52 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLUV2 53 " --> pdb=" O GLNV2 74 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLNV2 74 " --> pdb=" O GLUV2 53 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N TYRV2 55 " --> pdb=" O GLNV2 72 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N GLNV2 72 " --> pdb=" O TYRV2 55 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'v1' and resid 179 through 182 Processing sheet with id=AN6, first strand: chain 'v1' and resid 195 through 197 Processing sheet with id=AN7, first strand: chain 'V2' and resid 36 through 39 removed outlier: 4.475A pdb=" N LEUV2 17 " --> pdb=" O LEUV2 39 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N ALAV2 107 " --> pdb=" O TYRV2 20 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N ASPV2 118 " --> pdb=" O SERV2 150 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N SERV2 150 " --> pdb=" O ASPV2 118 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N PHEV2 120 " --> pdb=" O ARGV2 148 " (cutoff:3.500A) removed outlier: 9.319A pdb=" N ARGV2 148 " --> pdb=" O PHEV2 120 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N GLYV2 122 " --> pdb=" O VALV2 146 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N VALV2 146 " --> pdb=" O GLYV2 122 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N VALV2 124 " --> pdb=" O THRV2 144 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N THRV2 144 " --> pdb=" O VALV2 124 " (cutoff:3.500A) removed outlier: 5.902A pdb=" N THRV2 132 " --> pdb=" O VALV2 136 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N VALV2 136 " --> pdb=" O THRV2 132 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N ALAV2 85 " --> pdb=" O VALV2 42 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N VALV2 42 " --> pdb=" O ALAV2 85 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'V2' and resid 36 through 39 removed outlier: 4.475A pdb=" N LEUV2 17 " --> pdb=" O LEUV2 39 " (cutoff:3.500A) removed outlier: 5.461A pdb=" N ALAV2 107 " --> pdb=" O TYRV2 20 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'V2' and resid 164 through 166 Processing sheet with id=AO1, first strand: chain 'V2' and resid 196 through 197 Processing sheet with id=AO2, first strand: chain 'v2' and resid 54 through 56 Processing sheet with id=AO3, first strand: chain 'v2' and resid 179 through 182 Processing sheet with id=AO4, first strand: chain 'v2' and resid 179 through 182 Processing sheet with id=AO5, first strand: chain 'v2' and resid 195 through 197 Processing sheet with id=AO6, first strand: chain 'o' and resid 36 through 38 removed outlier: 5.005A pdb=" N ALA o 107 " --> pdb=" O TYR o 20 " (cutoff:3.500A) removed outlier: 5.531A pdb=" N VAL o 124 " --> pdb=" O THR o 144 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N THR o 144 " --> pdb=" O VAL o 124 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N THR o 132 " --> pdb=" O VAL o 136 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N VAL o 136 " --> pdb=" O THR o 132 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N ALA o 85 " --> pdb=" O VAL o 42 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N VAL o 42 " --> pdb=" O ALA o 85 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'o' and resid 36 through 38 removed outlier: 5.005A pdb=" N ALA o 107 " --> pdb=" O TYR o 20 " (cutoff:3.500A) removed outlier: 17.328A pdb=" N ARG o 121 " --> pdb=" O ASPO1 56 " (cutoff:3.500A) removed outlier: 14.162A pdb=" N ASPO1 56 " --> pdb=" O ARG o 121 " (cutoff:3.500A) removed outlier: 11.924A pdb=" N TRP o 123 " --> pdb=" O SERO1 54 " (cutoff:3.500A) removed outlier: 9.171A pdb=" N SERO1 54 " --> pdb=" O TRP o 123 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N SER o 125 " --> pdb=" O ALAO1 52 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N THRO1 51 " --> pdb=" O LYSO1 75 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N LYSO1 75 " --> pdb=" O THRO1 51 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N GLUO1 53 " --> pdb=" O GLYO1 73 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'o' and resid 165 through 166 Processing sheet with id=AO9, first strand: chain 'o' and resid 195 through 197 Processing sheet with id=AP1, first strand: chain 'O1' and resid 36 through 38 removed outlier: 5.734A pdb=" N ALAO1 107 " --> pdb=" O TYRO1 20 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N LYSO1 142 " --> pdb=" O SERO1 125 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ILEO1 127 " --> pdb=" O THRO1 140 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N THRO1 140 " --> pdb=" O ILEO1 127 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N LYSO1 129 " --> pdb=" O THRO1 138 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N THRO1 138 " --> pdb=" O LYSO1 129 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N ALAO1 85 " --> pdb=" O VALO1 42 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N VALO1 42 " --> pdb=" O ALAO1 85 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'O1' and resid 36 through 38 removed outlier: 5.734A pdb=" N ALAO1 107 " --> pdb=" O TYRO1 20 " (cutoff:3.500A) removed outlier: 17.502A pdb=" N ARGO1 121 " --> pdb=" O ASPo1 56 " (cutoff:3.500A) removed outlier: 14.042A pdb=" N ASPo1 56 " --> pdb=" O ARGO1 121 " (cutoff:3.500A) removed outlier: 11.881A pdb=" N TRPO1 123 " --> pdb=" O SERo1 54 " (cutoff:3.500A) removed outlier: 8.910A pdb=" N SERo1 54 " --> pdb=" O TRPO1 123 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N SERO1 125 " --> pdb=" O ALAo1 52 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SERo1 76 " --> pdb=" O THRo1 51 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLNo1 74 " --> pdb=" O GLUo1 53 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N TYRo1 55 " --> pdb=" O GLNo1 72 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N GLNo1 72 " --> pdb=" O TYRo1 55 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'O1' and resid 164 through 166 Processing sheet with id=AP4, first strand: chain 'O1' and resid 179 through 180 Processing sheet with id=AP5, first strand: chain 'O1' and resid 196 through 197 Processing sheet with id=AP6, first strand: chain 'o1' and resid 36 through 39 removed outlier: 4.642A pdb=" N LEUo1 17 " --> pdb=" O LEUo1 39 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ALAo1 107 " --> pdb=" O TYRo1 20 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N VALo1 124 " --> pdb=" O THRo1 144 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N THRo1 144 " --> pdb=" O VALo1 124 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N ALAo1 85 " --> pdb=" O VALo1 42 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N VALo1 42 " --> pdb=" O ALAo1 85 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'o1' and resid 36 through 39 removed outlier: 4.642A pdb=" N LEUo1 17 " --> pdb=" O LEUo1 39 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ALAo1 107 " --> pdb=" O TYRo1 20 " (cutoff:3.500A) removed outlier: 17.511A pdb=" N ARGo1 121 " --> pdb=" O ASPO2 56 " (cutoff:3.500A) removed outlier: 14.145A pdb=" N ASPO2 56 " --> pdb=" O ARGo1 121 " (cutoff:3.500A) removed outlier: 11.755A pdb=" N TRPo1 123 " --> pdb=" O SERO2 54 " (cutoff:3.500A) removed outlier: 8.774A pdb=" N SERO2 54 " --> pdb=" O TRPo1 123 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N SERo1 125 " --> pdb=" O ALAO2 52 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N THRO2 51 " --> pdb=" O LYSO2 75 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N LYSO2 75 " --> pdb=" O THRO2 51 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N GLUO2 53 " --> pdb=" O GLYO2 73 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'o1' and resid 179 through 182 Processing sheet with id=AP9, first strand: chain 'o1' and resid 195 through 197 Processing sheet with id=AQ1, first strand: chain 'O2' and resid 36 through 38 removed outlier: 5.881A pdb=" N ALAO2 107 " --> pdb=" O TYRO2 20 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N VALO2 124 " --> pdb=" O THRO2 144 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N THRO2 144 " --> pdb=" O VALO2 124 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'O2' and resid 164 through 166 removed outlier: 3.851A pdb=" N GLNO2 177 " --> pdb=" O GLYO2 218 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N GLYO2 218 " --> pdb=" O GLNO2 177 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'O2' and resid 196 through 197 Processing sheet with id=AQ4, first strand: chain 'o2' and resid 51 through 56 removed outlier: 6.632A pdb=" N THRo2 51 " --> pdb=" O LYSo2 75 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N LYSo2 75 " --> pdb=" O THRo2 51 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N GLUo2 53 " --> pdb=" O GLYo2 73 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'o2' and resid 165 through 166 Processing sheet with id=AQ6, first strand: chain 'o2' and resid 195 through 197 Processing sheet with id=AQ7, first strand: chain 'p' and resid 36 through 39 removed outlier: 4.408A pdb=" N LEU p 17 " --> pdb=" O LEU p 39 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N ALA p 107 " --> pdb=" O TYR p 20 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N VAL p 117 " --> pdb=" O SER p 150 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N SER p 150 " --> pdb=" O VAL p 117 " (cutoff:3.500A) removed outlier: 8.541A pdb=" N VAL p 119 " --> pdb=" O ARG p 148 " (cutoff:3.500A) removed outlier: 8.358A pdb=" N ARG p 148 " --> pdb=" O VAL p 119 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ARG p 121 " --> pdb=" O VAL p 146 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N LYS p 142 " --> pdb=" O SER p 125 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ILE p 127 " --> pdb=" O THR p 140 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N THR p 140 " --> pdb=" O ILE p 127 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LYS p 129 " --> pdb=" O THR p 138 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N THR p 138 " --> pdb=" O LYS p 129 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N VAL p 131 " --> pdb=" O VAL p 136 " (cutoff:3.500A) removed outlier: 8.331A pdb=" N VAL p 136 " --> pdb=" O VAL p 131 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N GLY p 78 " --> pdb=" O ASN p 145 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N ALA p 85 " --> pdb=" O VAL p 42 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N VAL p 42 " --> pdb=" O ALA p 85 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'p' and resid 36 through 39 removed outlier: 4.408A pdb=" N LEU p 17 " --> pdb=" O LEU p 39 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N ALA p 107 " --> pdb=" O TYR p 20 " (cutoff:3.500A) removed outlier: 16.698A pdb=" N ARG p 121 " --> pdb=" O ASPP1 56 " (cutoff:3.500A) removed outlier: 13.772A pdb=" N ASPP1 56 " --> pdb=" O ARG p 121 " (cutoff:3.500A) removed outlier: 11.575A pdb=" N TRP p 123 " --> pdb=" O SERP1 54 " (cutoff:3.500A) removed outlier: 8.972A pdb=" N SERP1 54 " --> pdb=" O TRP p 123 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N SER p 125 " --> pdb=" O ALAP1 52 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLNP1 74 " --> pdb=" O GLUP1 53 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N TYRP1 55 " --> pdb=" O GLNP1 72 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N GLNP1 72 " --> pdb=" O TYRP1 55 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'p' and resid 54 through 56 Processing sheet with id=AR1, first strand: chain 'p' and resid 165 through 166 Processing sheet with id=AR2, first strand: chain 'p' and resid 195 through 197 Processing sheet with id=AR3, first strand: chain 'P1' and resid 36 through 38 removed outlier: 4.624A pdb=" N ALAP1 107 " --> pdb=" O TYRP1 20 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N VALP1 124 " --> pdb=" O THRP1 144 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N THRP1 144 " --> pdb=" O VALP1 124 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'P1' and resid 36 through 38 removed outlier: 4.624A pdb=" N ALAP1 107 " --> pdb=" O TYRP1 20 " (cutoff:3.500A) removed outlier: 17.317A pdb=" N ARGP1 121 " --> pdb=" O ASPp1 56 " (cutoff:3.500A) removed outlier: 13.582A pdb=" N ASPp1 56 " --> pdb=" O ARGP1 121 " (cutoff:3.500A) removed outlier: 11.824A pdb=" N TRPP1 123 " --> pdb=" O SERp1 54 " (cutoff:3.500A) removed outlier: 8.789A pdb=" N SERp1 54 " --> pdb=" O TRPP1 123 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N SERP1 125 " --> pdb=" O ALAp1 52 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N GLNp1 74 " --> pdb=" O GLUp1 53 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N TYRp1 55 " --> pdb=" O GLNp1 72 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N GLNp1 72 " --> pdb=" O TYRp1 55 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'P1' and resid 164 through 166 Processing sheet with id=AR6, first strand: chain 'P1' and resid 196 through 197 Processing sheet with id=AR7, first strand: chain 'P1' and resid 222 through 225 Processing sheet with id=AR8, first strand: chain 'p1' and resid 36 through 38 removed outlier: 5.866A pdb=" N ALAp1 107 " --> pdb=" O TYRp1 20 " (cutoff:3.500A) removed outlier: 5.622A pdb=" N VALp1 124 " --> pdb=" O THRp1 144 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N THRp1 144 " --> pdb=" O VALp1 124 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N THRp1 132 " --> pdb=" O VALp1 136 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N VALp1 136 " --> pdb=" O THRp1 132 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'p1' and resid 36 through 38 removed outlier: 5.866A pdb=" N ALAp1 107 " --> pdb=" O TYRp1 20 " (cutoff:3.500A) removed outlier: 17.030A pdb=" N ARGp1 121 " --> pdb=" O ASPP2 56 " (cutoff:3.500A) removed outlier: 13.888A pdb=" N ASPP2 56 " --> pdb=" O ARGp1 121 " (cutoff:3.500A) removed outlier: 11.680A pdb=" N TRPp1 123 " --> pdb=" O SERP2 54 " (cutoff:3.500A) removed outlier: 8.797A pdb=" N SERP2 54 " --> pdb=" O TRPp1 123 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N SERp1 125 " --> pdb=" O ALAP2 52 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLNP2 74 " --> pdb=" O GLUP2 53 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N TYRP2 55 " --> pdb=" O GLNP2 72 " (cutoff:3.500A) removed outlier: 5.509A pdb=" N GLNP2 72 " --> pdb=" O TYRP2 55 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'p1' and resid 165 through 166 Processing sheet with id=AS2, first strand: chain 'p1' and resid 177 through 181 removed outlier: 5.383A pdb=" N GLNp1 177 " --> pdb=" O GLYp1 218 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N GLYp1 218 " --> pdb=" O GLNp1 177 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'p1' and resid 195 through 197 Processing sheet with id=AS4, first strand: chain 'P2' and resid 36 through 38 removed outlier: 4.626A pdb=" N ALAP2 107 " --> pdb=" O TYRP2 20 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N VALP2 117 " --> pdb=" O SERP2 150 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N SERP2 150 " --> pdb=" O VALP2 117 " (cutoff:3.500A) removed outlier: 8.328A pdb=" N VALP2 119 " --> pdb=" O ARGP2 148 " (cutoff:3.500A) removed outlier: 8.265A pdb=" N ARGP2 148 " --> pdb=" O VALP2 119 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARGP2 121 " --> pdb=" O VALP2 146 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N LYSP2 142 " --> pdb=" O SERP2 125 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ILEP2 127 " --> pdb=" O THRP2 140 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N THRP2 140 " --> pdb=" O ILEP2 127 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LYSP2 129 " --> pdb=" O THRP2 138 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N THRP2 138 " --> pdb=" O LYSP2 129 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N VALP2 131 " --> pdb=" O VALP2 136 " (cutoff:3.500A) removed outlier: 8.837A pdb=" N VALP2 136 " --> pdb=" O VALP2 131 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'P2' and resid 36 through 38 removed outlier: 4.626A pdb=" N ALAP2 107 " --> pdb=" O TYRP2 20 " (cutoff:3.500A) removed outlier: 17.070A pdb=" N ARGP2 121 " --> pdb=" O ASPp2 56 " (cutoff:3.500A) removed outlier: 14.109A pdb=" N ASPp2 56 " --> pdb=" O ARGP2 121 " (cutoff:3.500A) removed outlier: 11.792A pdb=" N TRPP2 123 " --> pdb=" O SERp2 54 " (cutoff:3.500A) removed outlier: 8.621A pdb=" N SERp2 54 " --> pdb=" O TRPP2 123 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N SERP2 125 " --> pdb=" O ALAp2 52 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N THRp2 51 " --> pdb=" O LYSp2 75 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N LYSp2 75 " --> pdb=" O THRp2 51 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N GLUp2 53 " --> pdb=" O GLYp2 73 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'P2' and resid 164 through 166 Processing sheet with id=AS7, first strand: chain 'P2' and resid 196 through 197 Processing sheet with id=AS8, first strand: chain 'p2' and resid 165 through 166 Processing sheet with id=AS9, first strand: chain 'p2' and resid 179 through 181 Processing sheet with id=AT1, first strand: chain 'p2' and resid 195 through 197 Processing sheet with id=AT2, first strand: chain 'q' and resid 36 through 38 removed outlier: 5.320A pdb=" N ALA q 107 " --> pdb=" O TYR q 20 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N VAL q 124 " --> pdb=" O THR q 144 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N THR q 144 " --> pdb=" O VAL q 124 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N THR q 132 " --> pdb=" O VAL q 136 " (cutoff:3.500A) removed outlier: 5.047A pdb=" N VAL q 136 " --> pdb=" O THR q 132 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N ALA q 85 " --> pdb=" O VAL q 42 " (cutoff:3.500A) removed outlier: 7.108A pdb=" N VAL q 42 " --> pdb=" O ALA q 85 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'q' and resid 36 through 38 removed outlier: 5.320A pdb=" N ALA q 107 " --> pdb=" O TYR q 20 " (cutoff:3.500A) removed outlier: 17.276A pdb=" N ARG q 121 " --> pdb=" O ASPQ1 56 " (cutoff:3.500A) removed outlier: 14.029A pdb=" N ASPQ1 56 " --> pdb=" O ARG q 121 " (cutoff:3.500A) removed outlier: 11.722A pdb=" N TRP q 123 " --> pdb=" O SERQ1 54 " (cutoff:3.500A) removed outlier: 8.768A pdb=" N SERQ1 54 " --> pdb=" O TRP q 123 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N SER q 125 " --> pdb=" O ALAQ1 52 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLNQ1 74 " --> pdb=" O GLUQ1 53 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N TYRQ1 55 " --> pdb=" O GLNQ1 72 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N GLNQ1 72 " --> pdb=" O TYRQ1 55 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'q' and resid 179 through 181 Processing sheet with id=AT5, first strand: chain 'q' and resid 195 through 197 Processing sheet with id=AT6, first strand: chain 'Q1' and resid 36 through 38 removed outlier: 5.512A pdb=" N ALAQ1 107 " --> pdb=" O TYRQ1 20 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N VALQ1 124 " --> pdb=" O THRQ1 144 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N THRQ1 144 " --> pdb=" O VALQ1 124 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N ALAQ1 85 " --> pdb=" O VALQ1 42 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N VALQ1 42 " --> pdb=" O ALAQ1 85 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'Q1' and resid 164 through 166 Processing sheet with id=AT8, first strand: chain 'Q1' and resid 196 through 197 removed outlier: 4.041A pdb=" N GLYQ1 222 " --> pdb=" O VALQ1 243 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'q1' and resid 36 through 38 removed outlier: 5.542A pdb=" N ALAq1 107 " --> pdb=" O TYRq1 20 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N VALq1 124 " --> pdb=" O THRq1 144 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N THRq1 144 " --> pdb=" O VALq1 124 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N THRq1 138 " --> pdb=" O ALAq1 130 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THRq1 83 " --> pdb=" O ASPq1 44 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASPq1 44 " --> pdb=" O THRq1 83 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ALAq1 85 " --> pdb=" O VALq1 42 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N VALq1 42 " --> pdb=" O ALAq1 85 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'q1' and resid 36 through 38 removed outlier: 5.542A pdb=" N ALAq1 107 " --> pdb=" O TYRq1 20 " (cutoff:3.500A) removed outlier: 16.810A pdb=" N ARGq1 121 " --> pdb=" O ASPQ2 56 " (cutoff:3.500A) removed outlier: 13.701A pdb=" N ASPQ2 56 " --> pdb=" O ARGq1 121 " (cutoff:3.500A) removed outlier: 11.911A pdb=" N TRPq1 123 " --> pdb=" O SERQ2 54 " (cutoff:3.500A) removed outlier: 9.202A pdb=" N SERQ2 54 " --> pdb=" O TRPq1 123 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N SERq1 125 " --> pdb=" O ALAQ2 52 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N THRQ2 51 " --> pdb=" O LYSQ2 75 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N LYSQ2 75 " --> pdb=" O THRQ2 51 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N GLUQ2 53 " --> pdb=" O GLYQ2 73 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'q1' and resid 51 through 56 removed outlier: 6.812A pdb=" N THRq1 51 " --> pdb=" O LYSq1 75 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LYSq1 75 " --> pdb=" O THRq1 51 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLUq1 53 " --> pdb=" O GLYq1 73 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'q1' and resid 165 through 166 removed outlier: 5.308A pdb=" N GLNq1 177 " --> pdb=" O GLYq1 218 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLYq1 218 " --> pdb=" O GLNq1 177 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'q1' and resid 165 through 166 removed outlier: 5.308A pdb=" N GLNq1 177 " --> pdb=" O GLYq1 218 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLYq1 218 " --> pdb=" O GLNq1 177 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'q1' and resid 195 through 197 Processing sheet with id=AU6, first strand: chain 'Q2' and resid 36 through 38 removed outlier: 5.595A pdb=" N ALAQ2 107 " --> pdb=" O TYRQ2 20 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LYSQ2 142 " --> pdb=" O SERQ2 125 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ILEQ2 127 " --> pdb=" O THRQ2 140 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N THRQ2 140 " --> pdb=" O ILEQ2 127 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LYSQ2 129 " --> pdb=" O THRQ2 138 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N THRQ2 138 " --> pdb=" O LYSQ2 129 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N VALQ2 131 " --> pdb=" O VALQ2 136 " (cutoff:3.500A) removed outlier: 8.852A pdb=" N VALQ2 136 " --> pdb=" O VALQ2 131 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'Q2' and resid 36 through 38 removed outlier: 5.595A pdb=" N ALAQ2 107 " --> pdb=" O TYRQ2 20 " (cutoff:3.500A) removed outlier: 17.216A pdb=" N ARGQ2 121 " --> pdb=" O ASPq2 56 " (cutoff:3.500A) removed outlier: 13.456A pdb=" N ASPq2 56 " --> pdb=" O ARGQ2 121 " (cutoff:3.500A) removed outlier: 11.403A pdb=" N TRPQ2 123 " --> pdb=" O SERq2 54 " (cutoff:3.500A) removed outlier: 8.413A pdb=" N SERq2 54 " --> pdb=" O TRPQ2 123 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N SERQ2 125 " --> pdb=" O ALAq2 52 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N THRq2 51 " --> pdb=" O LYSq2 75 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N LYSq2 75 " --> pdb=" O THRq2 51 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N GLUq2 53 " --> pdb=" O GLYq2 73 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'Q2' and resid 164 through 166 removed outlier: 3.738A pdb=" N THRQ2 165 " --> pdb=" O ALAQ2 184 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'Q2' and resid 179 through 181 removed outlier: 3.553A pdb=" N ILEQ2 214 " --> pdb=" O LEUQ2 181 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'Q2' and resid 196 through 197 removed outlier: 3.838A pdb=" N GLYQ2 222 " --> pdb=" O VALQ2 243 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'q2' and resid 165 through 166 Processing sheet with id=AV3, first strand: chain 'q2' and resid 195 through 197 removed outlier: 3.636A pdb=" N GLYq2 222 " --> pdb=" O VALq2 243 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'r' and resid 36 through 38 removed outlier: 4.750A pdb=" N ALA r 107 " --> pdb=" O TYR r 20 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR r 116 " --> pdb=" O PHE r 112 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N LYS r 142 " --> pdb=" O SER r 125 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ILE r 127 " --> pdb=" O THR r 140 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N THR r 140 " --> pdb=" O ILE r 127 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LYS r 129 " --> pdb=" O THR r 138 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N THR r 138 " --> pdb=" O LYS r 129 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N VAL r 131 " --> pdb=" O VAL r 136 " (cutoff:3.500A) removed outlier: 8.104A pdb=" N VAL r 136 " --> pdb=" O VAL r 131 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N ALA r 85 " --> pdb=" O VAL r 42 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N VAL r 42 " --> pdb=" O ALA r 85 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'r' and resid 36 through 38 removed outlier: 4.750A pdb=" N ALA r 107 " --> pdb=" O TYR r 20 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N THR r 116 " --> pdb=" O PHE r 112 " (cutoff:3.500A) removed outlier: 16.387A pdb=" N ARG r 121 " --> pdb=" O ASPR1 56 " (cutoff:3.500A) removed outlier: 13.300A pdb=" N ASPR1 56 " --> pdb=" O ARG r 121 " (cutoff:3.500A) removed outlier: 11.492A pdb=" N TRP r 123 " --> pdb=" O SERR1 54 " (cutoff:3.500A) removed outlier: 8.900A pdb=" N SERR1 54 " --> pdb=" O TRP r 123 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N SER r 125 " --> pdb=" O ALAR1 52 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N THRR1 51 " --> pdb=" O LYSR1 75 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N LYSR1 75 " --> pdb=" O THRR1 51 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N GLUR1 53 " --> pdb=" O GLYR1 73 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'r' and resid 164 through 166 Processing sheet with id=AV7, first strand: chain 'r' and resid 195 through 197 Processing sheet with id=AV8, first strand: chain 'R1' and resid 36 through 38 removed outlier: 4.964A pdb=" N ALAR1 107 " --> pdb=" O TYRR1 20 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N VALR1 124 " --> pdb=" O THRR1 144 " (cutoff:3.500A) removed outlier: 5.688A pdb=" N THRR1 144 " --> pdb=" O VALR1 124 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N THRR1 132 " --> pdb=" O VALR1 136 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N VALR1 136 " --> pdb=" O THRR1 132 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'R1' and resid 36 through 38 removed outlier: 4.964A pdb=" N ALAR1 107 " --> pdb=" O TYRR1 20 " (cutoff:3.500A) removed outlier: 17.495A pdb=" N ARGR1 121 " --> pdb=" O ASPr1 56 " (cutoff:3.500A) removed outlier: 13.852A pdb=" N ASPr1 56 " --> pdb=" O ARGR1 121 " (cutoff:3.500A) removed outlier: 11.957A pdb=" N TRPR1 123 " --> pdb=" O SERr1 54 " (cutoff:3.500A) removed outlier: 9.263A pdb=" N SERr1 54 " --> pdb=" O TRPR1 123 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N SERR1 125 " --> pdb=" O ALAr1 52 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLNr1 74 " --> pdb=" O GLUr1 53 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N TYRr1 55 " --> pdb=" O GLNr1 72 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N GLNr1 72 " --> pdb=" O TYRr1 55 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'R1' and resid 177 through 181 removed outlier: 4.865A pdb=" N GLNR1 177 " --> pdb=" O GLYR1 218 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N GLYR1 218 " --> pdb=" O GLNR1 177 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ILER1 214 " --> pdb=" O LEUR1 181 " (cutoff:3.500A) Processing sheet with id=AW2, first strand: chain 'R1' and resid 196 through 197 removed outlier: 3.579A pdb=" N GLYR1 222 " --> pdb=" O VALR1 243 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'r1' and resid 36 through 38 removed outlier: 4.589A pdb=" N ALAr1 107 " --> pdb=" O TYRr1 20 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N THRr1 116 " --> pdb=" O PHEr1 112 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N VALr1 124 " --> pdb=" O THRr1 144 " (cutoff:3.500A) removed outlier: 5.747A pdb=" N THRr1 144 " --> pdb=" O VALr1 124 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N THRr1 132 " --> pdb=" O VALr1 136 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N VALr1 136 " --> pdb=" O THRr1 132 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'r1' and resid 36 through 38 removed outlier: 4.589A pdb=" N ALAr1 107 " --> pdb=" O TYRr1 20 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N THRr1 116 " --> pdb=" O PHEr1 112 " (cutoff:3.500A) removed outlier: 16.727A pdb=" N ARGr1 121 " --> pdb=" O ASPR2 56 " (cutoff:3.500A) removed outlier: 14.040A pdb=" N ASPR2 56 " --> pdb=" O ARGr1 121 " (cutoff:3.500A) removed outlier: 12.089A pdb=" N TRPr1 123 " --> pdb=" O SERR2 54 " (cutoff:3.500A) removed outlier: 9.257A pdb=" N SERR2 54 " --> pdb=" O TRPr1 123 " (cutoff:3.500A) removed outlier: 5.619A pdb=" N SERr1 125 " --> pdb=" O ALAR2 52 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N THRR2 51 " --> pdb=" O LYSR2 75 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N LYSR2 75 " --> pdb=" O THRR2 51 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N GLUR2 53 " --> pdb=" O GLYR2 73 " (cutoff:3.500A) Processing sheet with id=AW5, first strand: chain 'r1' and resid 165 through 166 Processing sheet with id=AW6, first strand: chain 'r1' and resid 195 through 197 Processing sheet with id=AW7, first strand: chain 'R2' and resid 36 through 37 removed outlier: 4.958A pdb=" N ALAR2 107 " --> pdb=" O TYRR2 20 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N VALR2 124 " --> pdb=" O THRR2 144 " (cutoff:3.500A) removed outlier: 5.531A pdb=" N THRR2 144 " --> pdb=" O VALR2 124 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'R2' and resid 164 through 166 removed outlier: 4.124A pdb=" N ILER2 214 " --> pdb=" O LEUR2 181 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'R2' and resid 222 through 229 removed outlier: 3.614A pdb=" N ALAR2 239 " --> pdb=" O ILER2 226 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'r2' and resid 54 through 56 Processing sheet with id=AX2, first strand: chain 'r2' and resid 165 through 166 removed outlier: 3.646A pdb=" N THRr2 165 " --> pdb=" O ALAr2 184 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'r2' and resid 195 through 197 5248 hydrogen bonds defined for protein. 14559 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 224 hydrogen bonds 448 hydrogen bond angles 0 basepair planarities 90 basepair parallelities 183 stacking parallelities Total time for adding SS restraints: 68.56 Time building geometry restraints manager: 42.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.45: 55253 1.45 - 1.68: 66777 1.68 - 1.92: 922 1.92 - 2.15: 4 2.15 - 2.38: 4 Bond restraints: 122960 Sorted by residual: bond pdb=" CD1 TYRO2 59 " pdb=" CE1 TYRO2 59 " ideal model delta sigma weight residual 1.382 2.381 -0.999 3.00e-02 1.11e+03 1.11e+03 bond pdb=" CD1 TYR O 59 " pdb=" CE1 TYR O 59 " ideal model delta sigma weight residual 1.382 2.359 -0.977 3.00e-02 1.11e+03 1.06e+03 bond pdb=" CD2 TYRO2 59 " pdb=" CE2 TYRO2 59 " ideal model delta sigma weight residual 1.382 2.326 -0.944 3.00e-02 1.11e+03 9.90e+02 bond pdb=" CD2 TYR O 59 " pdb=" CE2 TYR O 59 " ideal model delta sigma weight residual 1.382 2.318 -0.936 3.00e-02 1.11e+03 9.73e+02 bond pdb=" CE1 TYR O 59 " pdb=" CZ TYR O 59 " ideal model delta sigma weight residual 1.378 1.926 -0.548 2.40e-02 1.74e+03 5.22e+02 ... (remaining 122955 not shown) Histogram of bond angle deviations from ideal: 98.44 - 109.25: 12225 109.25 - 120.06: 99307 120.06 - 130.87: 55774 130.87 - 141.68: 525 141.68 - 152.49: 2 Bond angle restraints: 167833 Sorted by residual: angle pdb=" C VALp1 42 " pdb=" N LYSp1 43 " pdb=" CA LYSp1 43 " ideal model delta sigma weight residual 120.89 152.32 -31.43 1.50e+00 4.44e-01 4.39e+02 angle pdb=" C VALp2 42 " pdb=" N LYSp2 43 " pdb=" CA LYSp2 43 " ideal model delta sigma weight residual 121.81 152.49 -30.68 1.83e+00 2.99e-01 2.81e+02 angle pdb=" CA VALp2 42 " pdb=" C VALp2 42 " pdb=" O VALp2 42 " ideal model delta sigma weight residual 120.66 109.62 11.04 1.17e+00 7.31e-01 8.90e+01 angle pdb=" CA VALp1 42 " pdb=" C VALp1 42 " pdb=" O VALp1 42 " ideal model delta sigma weight residual 120.48 112.80 7.68 1.10e+00 8.26e-01 4.88e+01 angle pdb=" C GLNP2 177 " pdb=" CA GLNP2 177 " pdb=" CB GLNP2 177 " ideal model delta sigma weight residual 116.54 108.97 7.57 1.15e+00 7.56e-01 4.33e+01 ... (remaining 167828 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.84: 64927 17.84 - 35.68: 5166 35.68 - 53.52: 1797 53.52 - 71.35: 524 71.35 - 89.19: 92 Dihedral angle restraints: 72506 sinusoidal: 29066 harmonic: 43440 Sorted by residual: dihedral pdb=" CA PHEU3 39 " pdb=" C PHEU3 39 " pdb=" N PROU3 40 " pdb=" CA PROU3 40 " ideal model delta harmonic sigma weight residual 180.00 -111.51 -68.49 0 5.00e+00 4.00e-02 1.88e+02 dihedral pdb=" CA PHE U 39 " pdb=" C PHE U 39 " pdb=" N PRO U 40 " pdb=" CA PRO U 40 " ideal model delta harmonic sigma weight residual -180.00 -112.47 -67.53 0 5.00e+00 4.00e-02 1.82e+02 dihedral pdb=" CA PHEU1 39 " pdb=" C PHEU1 39 " pdb=" N PROU1 40 " pdb=" CA PROU1 40 " ideal model delta harmonic sigma weight residual -180.00 -112.83 -67.17 0 5.00e+00 4.00e-02 1.80e+02 ... (remaining 72503 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 14604 0.044 - 0.088: 2914 0.088 - 0.131: 1142 0.131 - 0.175: 30 0.175 - 0.219: 10 Chirality restraints: 18700 Sorted by residual: chirality pdb=" CA PROW3 63 " pdb=" N PROW3 63 " pdb=" C PROW3 63 " pdb=" CB PROW3 63 " both_signs ideal model delta sigma weight residual False 2.72 2.50 0.22 2.00e-01 2.50e+01 1.20e+00 chirality pdb=" CA PROW5 63 " pdb=" N PROW5 63 " pdb=" C PROW5 63 " pdb=" CB PROW5 63 " both_signs ideal model delta sigma weight residual False 2.72 2.50 0.22 2.00e-01 2.50e+01 1.17e+00 chirality pdb=" CA PROW2 63 " pdb=" N PROW2 63 " pdb=" C PROW2 63 " pdb=" CB PROW2 63 " both_signs ideal model delta sigma weight residual False 2.72 2.50 0.22 2.00e-01 2.50e+01 1.17e+00 ... (remaining 18697 not shown) Planarity restraints: 21226 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLYw3 62 " -0.073 5.00e-02 4.00e+02 1.11e-01 1.96e+01 pdb=" N PROw3 63 " 0.191 5.00e-02 4.00e+02 pdb=" CA PROw3 63 " -0.060 5.00e-02 4.00e+02 pdb=" CD PROw3 63 " -0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLYW3 62 " -0.072 5.00e-02 4.00e+02 1.08e-01 1.88e+01 pdb=" N PROW3 63 " 0.188 5.00e-02 4.00e+02 pdb=" CA PROW3 63 " -0.059 5.00e-02 4.00e+02 pdb=" CD PROW3 63 " -0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLYW5 62 " -0.070 5.00e-02 4.00e+02 1.06e-01 1.81e+01 pdb=" N PROW5 63 " 0.184 5.00e-02 4.00e+02 pdb=" CA PROW5 63 " -0.058 5.00e-02 4.00e+02 pdb=" CD PROW5 63 " -0.055 5.00e-02 4.00e+02 ... (remaining 21223 not shown) Histogram of nonbonded interaction distances: 1.88 - 2.48: 1681 2.48 - 3.09: 94806 3.09 - 3.69: 212584 3.69 - 4.30: 282868 4.30 - 4.90: 446747 Nonbonded interactions: 1038686 Sorted by model distance: nonbonded pdb=" CE2 TYR O 59 " pdb=" N LYSp2 43 " model vdw 1.879 3.420 nonbonded pdb=" CE2 TYRO2 59 " pdb=" N LYSp1 43 " model vdw 1.881 3.420 nonbonded pdb=" CZ TYR O 59 " pdb=" N LYSp2 43 " model vdw 1.945 3.340 nonbonded pdb=" CZ TYRO2 59 " pdb=" N LYSp1 43 " model vdw 1.960 3.340 nonbonded pdb=" CD2 TYRO2 59 " pdb=" N LYSp1 43 " model vdw 1.981 3.420 ... (remaining 1038681 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 'B' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B1' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B2' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B3' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B4' and (resid 25 through 302 or resid 318 through 512)) selection = (chain 'B5' and (resid 25 through 302 or resid 318 through 512)) selection = chain 'b' selection = chain 'b1' selection = chain 'b2' selection = chain 'b3' selection = chain 'b4' selection = chain 'b5' } ncs_group { reference = chain 'O' selection = chain 'O1' selection = chain 'O2' selection = chain 'P' selection = chain 'P1' selection = chain 'P2' selection = chain 'Q' selection = chain 'Q1' selection = chain 'Q2' selection = chain 'R' selection = chain 'R1' selection = chain 'R2' selection = chain 'V' selection = chain 'V1' selection = chain 'V2' selection = chain 'o' selection = chain 'o1' selection = chain 'o2' selection = chain 'p' selection = chain 'p1' selection = chain 'p2' selection = chain 'q' selection = chain 'q1' selection = chain 'q2' selection = chain 'r' selection = chain 'r1' selection = chain 'r2' selection = chain 'v' selection = chain 'v1' selection = chain 'v2' } ncs_group { reference = chain 'U' selection = chain 'U1' selection = chain 'U2' selection = chain 'U3' selection = chain 'U4' selection = chain 'U5' } ncs_group { reference = chain 'W' selection = chain 'W1' selection = chain 'W2' selection = chain 'W3' selection = chain 'W4' selection = chain 'W5' selection = chain 'w' selection = chain 'w1' selection = chain 'w2' selection = chain 'w3' selection = chain 'w4' selection = chain 'w5' } ncs_group { reference = chain 'f' selection = chain 'f1' selection = chain 'f2' selection = chain 'f3' selection = chain 'f4' selection = chain 'f5' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.320 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 25.020 Check model and map are aligned: 0.660 Set scattering table: 0.800 Process input model: 286.910 Find NCS groups from input model: 6.950 Set up NCS constraints: 1.510 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 329.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8071 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.999 122960 Z= 0.498 Angle : 0.581 31.433 167833 Z= 0.331 Chirality : 0.041 0.219 18700 Planarity : 0.005 0.111 21226 Dihedral : 15.592 89.193 44618 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 21.26 Ramachandran Plot: Outliers : 0.37 % Allowed : 8.69 % Favored : 90.94 % Rotamer: Outliers : 6.47 % Allowed : 13.69 % Favored : 79.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.09 (0.07), residues: 15096 helix: 0.95 (0.08), residues: 3756 sheet: -0.31 (0.08), residues: 4119 loop : -1.93 (0.07), residues: 7221 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPV1 67 HIS 0.004 0.001 HIS U 66 PHE 0.026 0.001 PHEU4 39 TYR 0.045 0.001 TYR O 59 ARG 0.004 0.000 ARG b 163 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2227 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 789 poor density : 1438 time to evaluate : 9.468 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 107 PHE cc_start: 0.9130 (t80) cc_final: 0.8926 (t80) REVERT: B 140 GLU cc_start: 0.8843 (tp30) cc_final: 0.8410 (tp30) REVERT: B 144 MET cc_start: 0.9199 (mmt) cc_final: 0.8948 (mmt) REVERT: B 171 MET cc_start: 0.8543 (mtt) cc_final: 0.8252 (mtt) REVERT: B 244 GLN cc_start: 0.9088 (tt0) cc_final: 0.8823 (tt0) REVERT: B 268 GLN cc_start: 0.9440 (tp40) cc_final: 0.9188 (tp40) REVERT: B 277 MET cc_start: 0.8733 (tpp) cc_final: 0.8508 (tpp) REVERT: B 334 MET cc_start: 0.8602 (mpp) cc_final: 0.8357 (mpp) REVERT: B 340 ASN cc_start: 0.8533 (p0) cc_final: 0.8199 (p0) REVERT: B 342 GLN cc_start: 0.8724 (mp10) cc_final: 0.8187 (mp10) REVERT: B 355 GLU cc_start: 0.9040 (pt0) cc_final: 0.8627 (pt0) REVERT: B 376 ASN cc_start: 0.9591 (t0) cc_final: 0.9374 (t0) REVERT: B 377 TYR cc_start: 0.8804 (m-80) cc_final: 0.8235 (m-10) REVERT: B 380 MET cc_start: 0.8187 (mtp) cc_final: 0.7749 (mtp) REVERT: B 397 MET cc_start: 0.9158 (mmm) cc_final: 0.8856 (mmm) REVERT: B 463 GLU cc_start: 0.9254 (mt-10) cc_final: 0.9011 (mt-10) REVERT: O 102 GLU cc_start: 0.9372 (OUTLIER) cc_final: 0.9138 (pp20) REVERT: O 155 ARG cc_start: 0.7688 (OUTLIER) cc_final: 0.6666 (ptp-170) REVERT: P 87 MET cc_start: 0.8131 (mmm) cc_final: 0.7920 (mmm) REVERT: P 121 ARG cc_start: 0.8939 (OUTLIER) cc_final: 0.8667 (mtm110) REVERT: Q 55 TYR cc_start: 0.8759 (t80) cc_final: 0.8486 (t80) REVERT: R 225 ASN cc_start: -0.1576 (OUTLIER) cc_final: -0.1951 (p0) REVERT: U 10 ARG cc_start: 0.9317 (OUTLIER) cc_final: 0.8892 (ptp90) REVERT: U 50 GLU cc_start: 0.8782 (mp0) cc_final: 0.8387 (mp0) REVERT: U 134 MET cc_start: 0.8393 (ptp) cc_final: 0.8016 (ptp) REVERT: V 8 MET cc_start: 0.9195 (mmm) cc_final: 0.8665 (mmm) REVERT: V 151 MET cc_start: 0.9322 (mmm) cc_final: 0.8862 (mmm) REVERT: V 243 VAL cc_start: 0.7873 (OUTLIER) cc_final: 0.7616 (p) REVERT: W 27 GLN cc_start: 0.9063 (tm-30) cc_final: 0.8747 (tm-30) REVERT: W 34 GLU cc_start: 0.7835 (mp0) cc_final: 0.7550 (mp0) REVERT: W 56 MET cc_start: 0.8491 (tmm) cc_final: 0.7966 (tmm) REVERT: W 59 ARG cc_start: 0.9234 (mmm160) cc_final: 0.8879 (mmm160) REVERT: f 65 LEU cc_start: 0.9303 (tp) cc_final: 0.9092 (tt) REVERT: w 49 GLU cc_start: 0.9178 (pp20) cc_final: 0.8767 (pp20) REVERT: w 53 GLN cc_start: 0.9156 (tt0) cc_final: 0.8417 (pt0) REVERT: w 66 PHE cc_start: 0.9040 (m-80) cc_final: 0.8794 (m-80) REVERT: b 69 TYR cc_start: 0.9646 (m-10) cc_final: 0.9430 (m-10) REVERT: b 136 MET cc_start: 0.9219 (mtm) cc_final: 0.8974 (mtm) REVERT: b 252 TYR cc_start: 0.9067 (t80) cc_final: 0.8635 (t80) REVERT: b 268 GLN cc_start: 0.9310 (tp-100) cc_final: 0.8879 (tp40) REVERT: b 277 MET cc_start: 0.9038 (tmm) cc_final: 0.8639 (tmm) REVERT: b 380 MET cc_start: 0.8449 (tpp) cc_final: 0.8022 (tpp) REVERT: b 416 LEU cc_start: 0.9615 (mt) cc_final: 0.9217 (mt) REVERT: b 460 GLU cc_start: 0.8457 (mp0) cc_final: 0.8182 (mp0) REVERT: b 476 GLU cc_start: 0.9166 (pp20) cc_final: 0.8849 (pp20) REVERT: b 477 LYS cc_start: 0.9708 (mmmt) cc_final: 0.9504 (mmmt) REVERT: b 481 LYS cc_start: 0.9670 (tptt) cc_final: 0.9405 (tptt) REVERT: b 484 ASP cc_start: 0.8690 (t0) cc_final: 0.8415 (t70) REVERT: f1 102 HIS cc_start: 0.9014 (OUTLIER) cc_final: 0.8707 (m-70) REVERT: W1 18 MET cc_start: 0.9278 (mmm) cc_final: 0.8858 (mmm) REVERT: W1 53 GLN cc_start: 0.9415 (OUTLIER) cc_final: 0.9089 (pp30) REVERT: w1 45 LYS cc_start: 0.9364 (ptpp) cc_final: 0.9128 (ptpp) REVERT: U1 134 MET cc_start: 0.8540 (pmm) cc_final: 0.8303 (pmm) REVERT: B1 204 TYR cc_start: 0.8710 (m-80) cc_final: 0.8375 (m-80) REVERT: B1 209 ASP cc_start: 0.7335 (t0) cc_final: 0.6831 (t0) REVERT: B1 257 GLN cc_start: 0.9459 (OUTLIER) cc_final: 0.9193 (mt0) REVERT: B1 277 MET cc_start: 0.8703 (OUTLIER) cc_final: 0.8333 (ppp) REVERT: B1 292 MET cc_start: 0.9556 (mpp) cc_final: 0.9218 (mpp) REVERT: B1 325 LEU cc_start: 0.9709 (OUTLIER) cc_final: 0.9463 (mm) REVERT: B1 380 MET cc_start: 0.8760 (tpp) cc_final: 0.8335 (tpp) REVERT: b1 74 ILE cc_start: 0.9675 (pp) cc_final: 0.9418 (pp) REVERT: b1 78 GLN cc_start: 0.8847 (OUTLIER) cc_final: 0.8610 (mp10) REVERT: b1 136 MET cc_start: 0.9150 (mtp) cc_final: 0.8858 (mtp) REVERT: b1 137 MET cc_start: 0.8980 (mmm) cc_final: 0.8759 (mmm) REVERT: b1 144 MET cc_start: 0.9203 (mmm) cc_final: 0.8911 (mmm) REVERT: b1 241 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.7888 (pm20) REVERT: b1 286 LEU cc_start: 0.8690 (tp) cc_final: 0.8399 (tp) REVERT: b1 329 LYS cc_start: 0.8786 (ptmm) cc_final: 0.8342 (ptmt) REVERT: b1 371 GLU cc_start: 0.8941 (pp20) cc_final: 0.8705 (pp20) REVERT: f2 4 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.8375 (m-80) REVERT: f2 17 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8705 (mm-30) REVERT: f2 105 LEU cc_start: 0.9230 (mt) cc_final: 0.8892 (mt) REVERT: W2 7 LEU cc_start: 0.9634 (mm) cc_final: 0.9392 (mm) REVERT: W2 27 GLN cc_start: 0.8615 (OUTLIER) cc_final: 0.8299 (tm-30) REVERT: U2 64 GLU cc_start: 0.8486 (mp0) cc_final: 0.8166 (mp0) REVERT: U2 74 GLN cc_start: 0.9426 (OUTLIER) cc_final: 0.9215 (pm20) REVERT: B2 144 MET cc_start: 0.8948 (tpt) cc_final: 0.8699 (tpp) REVERT: B2 268 GLN cc_start: 0.9453 (tp-100) cc_final: 0.9068 (tp-100) REVERT: B2 277 MET cc_start: 0.9420 (OUTLIER) cc_final: 0.8852 (tmm) REVERT: B2 329 LYS cc_start: 0.9655 (ttmm) cc_final: 0.9390 (ttmm) REVERT: B2 371 GLU cc_start: 0.8915 (pm20) cc_final: 0.8622 (pm20) REVERT: B2 380 MET cc_start: 0.8758 (tpp) cc_final: 0.8483 (mmm) REVERT: B2 411 MET cc_start: 0.8953 (OUTLIER) cc_final: 0.8692 (pmm) REVERT: B2 459 LYS cc_start: 0.9605 (mmtp) cc_final: 0.9401 (mmtp) REVERT: b2 144 MET cc_start: 0.8697 (tpp) cc_final: 0.8471 (tpp) REVERT: b2 268 GLN cc_start: 0.9388 (tp-100) cc_final: 0.9113 (tp-100) REVERT: b2 275 LYS cc_start: 0.9570 (mtpt) cc_final: 0.9365 (mtpt) REVERT: b2 277 MET cc_start: 0.9541 (ttp) cc_final: 0.9300 (ttm) REVERT: b2 329 LYS cc_start: 0.8995 (OUTLIER) cc_final: 0.8587 (tmtt) REVERT: b2 333 LEU cc_start: 0.9512 (pp) cc_final: 0.9017 (pp) REVERT: b2 342 GLN cc_start: 0.9280 (mp10) cc_final: 0.8637 (mp10) REVERT: b2 372 GLN cc_start: 0.9565 (mt0) cc_final: 0.9050 (mt0) REVERT: b2 416 LEU cc_start: 0.9580 (OUTLIER) cc_final: 0.9318 (mm) REVERT: b2 463 GLU cc_start: 0.9384 (pp20) cc_final: 0.9164 (pp20) REVERT: b2 466 MET cc_start: 0.9100 (ppp) cc_final: 0.8832 (ppp) REVERT: b2 476 GLU cc_start: 0.9016 (tt0) cc_final: 0.8727 (tt0) REVERT: f3 103 LEU cc_start: 0.9744 (OUTLIER) cc_final: 0.9314 (tm) REVERT: W3 3 ARG cc_start: 0.9145 (mmp80) cc_final: 0.8789 (mmp80) REVERT: W3 6 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8120 (tp30) REVERT: W3 66 PHE cc_start: 0.8893 (OUTLIER) cc_final: 0.8435 (m-80) REVERT: U3 50 GLU cc_start: 0.7885 (mp0) cc_final: 0.7406 (mp0) REVERT: U3 62 GLN cc_start: 0.8774 (pm20) cc_final: 0.8080 (pm20) REVERT: U3 84 MET cc_start: 0.9078 (ttm) cc_final: 0.8387 (ttm) REVERT: U3 134 MET cc_start: 0.8993 (pmm) cc_final: 0.8781 (pmm) REVERT: B3 43 GLU cc_start: 0.9464 (OUTLIER) cc_final: 0.8958 (pm20) REVERT: B3 69 TYR cc_start: 0.9627 (m-10) cc_final: 0.9175 (m-10) REVERT: B3 82 VAL cc_start: 0.9401 (OUTLIER) cc_final: 0.9065 (p) REVERT: B3 163 ARG cc_start: 0.8995 (mmm160) cc_final: 0.8780 (mmm160) REVERT: B3 244 GLN cc_start: 0.9103 (tt0) cc_final: 0.8901 (tm-30) REVERT: B3 252 TYR cc_start: 0.8485 (t80) cc_final: 0.7774 (t80) REVERT: B3 257 GLN cc_start: 0.9716 (OUTLIER) cc_final: 0.9014 (mp-120) REVERT: B3 268 GLN cc_start: 0.9501 (tp-100) cc_final: 0.9298 (tp-100) REVERT: B3 275 LYS cc_start: 0.9630 (mttm) cc_final: 0.9194 (mttm) REVERT: B3 278 TYR cc_start: 0.9407 (m-80) cc_final: 0.9093 (m-10) REVERT: B3 292 MET cc_start: 0.9704 (mtm) cc_final: 0.9282 (mpp) REVERT: B3 334 MET cc_start: 0.9109 (mmt) cc_final: 0.8689 (mmm) REVERT: B3 386 ARG cc_start: 0.8762 (OUTLIER) cc_final: 0.8349 (mmm160) REVERT: B3 397 MET cc_start: 0.8840 (mmm) cc_final: 0.8513 (mmm) REVERT: B3 462 GLN cc_start: 0.9615 (mt0) cc_final: 0.9264 (mt0) REVERT: b3 137 MET cc_start: 0.9539 (mtm) cc_final: 0.9286 (mtp) REVERT: b3 211 TYR cc_start: 0.8049 (t80) cc_final: 0.7737 (t80) REVERT: b3 258 MET cc_start: 0.9089 (ppp) cc_final: 0.8552 (ppp) REVERT: b3 277 MET cc_start: 0.9116 (tmm) cc_final: 0.8322 (tmm) REVERT: b3 285 GLU cc_start: 0.8149 (tp30) cc_final: 0.7887 (tp30) REVERT: b3 334 MET cc_start: 0.9099 (tpp) cc_final: 0.8669 (tpp) REVERT: b3 342 GLN cc_start: 0.9386 (mm110) cc_final: 0.8786 (mm-40) REVERT: b3 343 THR cc_start: 0.9466 (t) cc_final: 0.9227 (t) REVERT: b3 380 MET cc_start: 0.8272 (tpp) cc_final: 0.7919 (tpp) REVERT: b3 411 MET cc_start: 0.9356 (mmm) cc_final: 0.8926 (mmm) REVERT: f4 23 MET cc_start: 0.9359 (mmt) cc_final: 0.8981 (mmt) REVERT: f4 65 LEU cc_start: 0.9511 (OUTLIER) cc_final: 0.9308 (mm) REVERT: f4 72 VAL cc_start: 0.9184 (p) cc_final: 0.8865 (p) REVERT: W4 49 GLU cc_start: 0.8822 (OUTLIER) cc_final: 0.8394 (pm20) REVERT: W4 53 GLN cc_start: 0.9264 (tm-30) cc_final: 0.8819 (tm-30) REVERT: w4 3 ARG cc_start: 0.9065 (mmp80) cc_final: 0.8534 (mmp80) REVERT: w4 51 GLU cc_start: 0.9400 (pt0) cc_final: 0.9187 (pt0) REVERT: w4 66 PHE cc_start: 0.8852 (m-80) cc_final: 0.8552 (m-80) REVERT: U4 30 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7240 (tpm170) REVERT: U4 59 ASP cc_start: 0.8412 (OUTLIER) cc_final: 0.7981 (p0) REVERT: U4 105 MET cc_start: 0.9632 (tmm) cc_final: 0.9067 (tmm) REVERT: U4 117 ASP cc_start: 0.9066 (OUTLIER) cc_final: 0.8858 (p0) REVERT: U4 128 TYR cc_start: 0.8688 (m-80) cc_final: 0.8304 (m-80) REVERT: U4 134 MET cc_start: 0.8979 (pmm) cc_final: 0.8714 (pmm) REVERT: B4 122 ASP cc_start: 0.7666 (t0) cc_final: 0.7348 (t0) REVERT: B4 137 MET cc_start: 0.9486 (OUTLIER) cc_final: 0.9241 (mpp) REVERT: B4 144 MET cc_start: 0.9011 (ppp) cc_final: 0.8807 (ppp) REVERT: B4 263 THR cc_start: 0.9689 (p) cc_final: 0.9462 (p) REVERT: B4 340 ASN cc_start: 0.8833 (m110) cc_final: 0.8423 (m110) REVERT: B4 342 GLN cc_start: 0.9313 (mm110) cc_final: 0.8468 (mm-40) REVERT: B4 345 GLN cc_start: 0.8642 (OUTLIER) cc_final: 0.8049 (pt0) REVERT: B4 349 ASN cc_start: 0.8877 (t0) cc_final: 0.8642 (t0) REVERT: B4 355 GLU cc_start: 0.9137 (mt-10) cc_final: 0.8447 (mt-10) REVERT: B4 447 TRP cc_start: 0.8855 (m100) cc_final: 0.8270 (m100) REVERT: b4 76 LEU cc_start: 0.9810 (mt) cc_final: 0.9535 (mt) REVERT: b4 79 ASP cc_start: 0.8782 (m-30) cc_final: 0.8487 (m-30) REVERT: b4 80 HIS cc_start: 0.9196 (m90) cc_final: 0.8886 (m90) REVERT: b4 172 VAL cc_start: 0.9294 (OUTLIER) cc_final: 0.8954 (t) REVERT: b4 211 TYR cc_start: 0.8499 (t80) cc_final: 0.8297 (t80) REVERT: b4 252 TYR cc_start: 0.8873 (t80) cc_final: 0.7983 (t80) REVERT: b4 292 MET cc_start: 0.9748 (mpp) cc_final: 0.9237 (mpp) REVERT: b4 358 LEU cc_start: 0.9678 (mm) cc_final: 0.9371 (mm) REVERT: b4 453 MET cc_start: 0.8674 (OUTLIER) cc_final: 0.8369 (tmm) REVERT: b4 476 GLU cc_start: 0.9392 (tp30) cc_final: 0.9110 (tp30) REVERT: b4 484 ASP cc_start: 0.9133 (t0) cc_final: 0.8861 (t0) REVERT: f5 103 LEU cc_start: 0.9456 (OUTLIER) cc_final: 0.9255 (tm) REVERT: W5 3 ARG cc_start: 0.9619 (mmp80) cc_final: 0.9401 (mmp80) REVERT: W5 17 LEU cc_start: 0.9455 (OUTLIER) cc_final: 0.8989 (pp) REVERT: W5 25 THR cc_start: 0.9497 (OUTLIER) cc_final: 0.9209 (t) REVERT: W5 51 GLU cc_start: 0.9594 (tp30) cc_final: 0.9292 (tp30) REVERT: W5 66 PHE cc_start: 0.9378 (m-80) cc_final: 0.8971 (m-80) REVERT: w5 45 LYS cc_start: 0.9731 (ptpp) cc_final: 0.9434 (ptpp) REVERT: w5 56 MET cc_start: 0.8843 (tmm) cc_final: 0.8285 (tmm) REVERT: U5 39 PHE cc_start: 0.7913 (OUTLIER) cc_final: 0.6538 (m-80) REVERT: U5 113 ARG cc_start: 0.8198 (ptm-80) cc_final: 0.7932 (ptm-80) REVERT: B5 61 ASP cc_start: 0.9496 (t70) cc_final: 0.9283 (t0) REVERT: B5 136 MET cc_start: 0.9416 (mtp) cc_final: 0.8925 (mtp) REVERT: B5 137 MET cc_start: 0.9415 (mmm) cc_final: 0.8930 (mmm) REVERT: B5 144 MET cc_start: 0.8973 (tpp) cc_final: 0.8648 (tpp) REVERT: B5 150 GLU cc_start: 0.8257 (pm20) cc_final: 0.7315 (pm20) REVERT: B5 285 GLU cc_start: 0.9199 (tp30) cc_final: 0.8951 (tp30) REVERT: B5 423 ARG cc_start: 0.9247 (mtm-85) cc_final: 0.8924 (mmm-85) REVERT: B5 430 LYS cc_start: 0.8930 (OUTLIER) cc_final: 0.8707 (tptp) REVERT: b5 77 HIS cc_start: 0.9644 (m-70) cc_final: 0.9356 (m90) REVERT: b5 78 GLN cc_start: 0.9205 (mt0) cc_final: 0.8949 (mp10) REVERT: b5 137 MET cc_start: 0.9395 (tpp) cc_final: 0.9071 (tpp) REVERT: b5 194 GLN cc_start: 0.9257 (OUTLIER) cc_final: 0.9015 (tp-100) REVERT: b5 209 ASP cc_start: 0.8627 (p0) cc_final: 0.7911 (p0) REVERT: b5 215 MET cc_start: 0.6010 (ppp) cc_final: 0.5345 (ppp) REVERT: b5 339 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9293 (tp) REVERT: b5 380 MET cc_start: 0.8319 (mmm) cc_final: 0.8064 (mmt) REVERT: b5 430 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8727 (tptp) REVERT: b5 476 GLU cc_start: 0.9254 (tt0) cc_final: 0.8683 (tt0) REVERT: b5 498 MET cc_start: 0.9344 (OUTLIER) cc_final: 0.9072 (ptt) REVERT: V2 151 MET cc_start: 0.8362 (tmm) cc_final: 0.7944 (tmm) REVERT: v2 59 TYR cc_start: 0.9093 (m-80) cc_final: 0.8695 (m-80) REVERT: o 64 ASP cc_start: 0.7945 (t0) cc_final: 0.7676 (t0) REVERT: o 87 MET cc_start: 0.9006 (mmt) cc_final: 0.8667 (mmt) REVERT: o 212 MET cc_start: 0.4518 (tmm) cc_final: 0.4224 (tmm) REVERT: O1 8 MET cc_start: 0.9433 (mmm) cc_final: 0.9059 (mmm) REVERT: O1 151 MET cc_start: 0.7809 (pmm) cc_final: 0.6948 (pmm) REVERT: O1 164 MET cc_start: 0.7696 (OUTLIER) cc_final: 0.7259 (tmm) REVERT: o1 162 THR cc_start: 0.9266 (OUTLIER) cc_final: 0.8953 (m) REVERT: o1 164 MET cc_start: 0.7916 (mmm) cc_final: 0.7513 (mmm) REVERT: O2 87 MET cc_start: 0.8193 (mmp) cc_final: 0.7365 (mmt) REVERT: O2 173 VAL cc_start: 0.0733 (OUTLIER) cc_final: 0.0466 (m) REVERT: o2 96 LEU cc_start: 0.9670 (OUTLIER) cc_final: 0.9318 (tt) REVERT: o2 234 GLU cc_start: 0.9051 (mp0) cc_final: 0.8805 (mp0) REVERT: p 8 MET cc_start: 0.8863 (OUTLIER) cc_final: 0.8572 (pmt) REVERT: P1 49 GLU cc_start: 0.8860 (OUTLIER) cc_final: 0.8573 (tm-30) REVERT: P1 87 MET cc_start: 0.8192 (tpp) cc_final: 0.7854 (tpp) REVERT: p1 63 GLU cc_start: 0.1686 (OUTLIER) cc_final: 0.1244 (mp0) REVERT: p1 151 MET cc_start: 0.8986 (pmm) cc_final: 0.8626 (pmm) REVERT: p1 195 PHE cc_start: 0.5228 (OUTLIER) cc_final: 0.3944 (p90) REVERT: P2 38 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.8019 (tpt170) REVERT: P2 87 MET cc_start: 0.8177 (mmt) cc_final: 0.7939 (mmt) REVERT: p2 8 MET cc_start: 0.9618 (mmt) cc_final: 0.9375 (mmp) REVERT: q 87 MET cc_start: 0.7711 (OUTLIER) cc_final: 0.7322 (ppp) REVERT: q1 55 TYR cc_start: 0.9376 (p90) cc_final: 0.8850 (p90) REVERT: Q2 164 MET cc_start: 0.1554 (tmt) cc_final: 0.0878 (tmt) REVERT: q2 164 MET cc_start: 0.1703 (tmm) cc_final: 0.1447 (tmm) REVERT: r1 164 MET cc_start: 0.1410 (ppp) cc_final: -0.1682 (mtt) REVERT: R2 8 MET cc_start: 0.7879 (tmm) cc_final: 0.7592 (tmm) REVERT: r2 87 MET cc_start: 0.6292 (pmm) cc_final: 0.6079 (pmm) outliers start: 789 outliers final: 376 residues processed: 2066 average time/residue: 0.9291 time to fit residues: 3402.7587 Evaluate side-chains 1613 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 1183 time to evaluate : 9.363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 265 GLN Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 379 GLN Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 121 ARG Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 102 GLU Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain R residue 145 ASN Chi-restraints excluded: chain R residue 162 THR Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain U residue 130 ILE Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 138 THR Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 165 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain V residue 243 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 6 GLU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 39 SER Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 262 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain f1 residue 9 ASP Chi-restraints excluded: chain f1 residue 42 VAL Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 38 THR Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain W1 residue 53 GLN Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 26 VAL Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 129 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 273 ILE Chi-restraints excluded: chain B1 residue 274 VAL Chi-restraints excluded: chain B1 residue 277 MET Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 78 GLN Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 359 LEU Chi-restraints excluded: chain b1 residue 370 TYR Chi-restraints excluded: chain b1 residue 461 VAL Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 27 GLN Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 26 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain U2 residue 9 LEU Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 111 VAL Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 277 MET Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 411 MET Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 67 ASN Chi-restraints excluded: chain b2 residue 111 VAL Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 234 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 359 LEU Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 425 VAL Chi-restraints excluded: chain b2 residue 456 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 59 GLU Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 52 VAL Chi-restraints excluded: chain W3 residue 66 PHE Chi-restraints excluded: chain w3 residue 16 ASP Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 26 VAL Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain w3 residue 50 LEU Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 69 VAL Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 34 GLN Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 43 GLU Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 179 ASN Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 215 MET Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 257 GLN Chi-restraints excluded: chain B3 residue 274 VAL Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 359 LEU Chi-restraints excluded: chain B3 residue 386 ARG Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 142 VAL Chi-restraints excluded: chain b3 residue 147 PHE Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 339 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 65 LEU Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 39 SER Chi-restraints excluded: chain W4 residue 49 GLU Chi-restraints excluded: chain w4 residue 16 ASP Chi-restraints excluded: chain w4 residue 26 VAL Chi-restraints excluded: chain w4 residue 50 LEU Chi-restraints excluded: chain U4 residue 17 LEU Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 30 ARG Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 31 PHE Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 137 MET Chi-restraints excluded: chain B4 residue 153 VAL Chi-restraints excluded: chain B4 residue 206 VAL Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 254 VAL Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 325 LEU Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 345 GLN Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain b4 residue 31 PHE Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 172 VAL Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 262 ASP Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 102 HIS Chi-restraints excluded: chain f5 residue 103 LEU Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 25 THR Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 52 VAL Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 14 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain U5 residue 122 SER Chi-restraints excluded: chain B5 residue 79 ASP Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 274 VAL Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 430 LYS Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 111 VAL Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 142 VAL Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 156 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 274 VAL Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 339 LEU Chi-restraints excluded: chain b5 residue 356 GLN Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 430 LYS Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 16 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain V2 residue 16 THR Chi-restraints excluded: chain V2 residue 33 ASP Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 140 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 96 LEU Chi-restraints excluded: chain v2 residue 132 THR Chi-restraints excluded: chain v2 residue 135 GLU Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 96 LEU Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 164 MET Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 173 VAL Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 16 THR Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 96 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 8 MET Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 196 ARG Chi-restraints excluded: chain p1 residue 16 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 62 ASP Chi-restraints excluded: chain p1 residue 63 GLU Chi-restraints excluded: chain p1 residue 67 TRP Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 38 ARG Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 215 THR Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain Q2 residue 15 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain q2 residue 110 ILE Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 41 LYS Chi-restraints excluded: chain r1 residue 43 LYS Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 226 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 1282 optimal weight: 30.0000 chunk 1151 optimal weight: 7.9990 chunk 638 optimal weight: 5.9990 chunk 393 optimal weight: 20.0000 chunk 776 optimal weight: 10.0000 chunk 615 optimal weight: 9.9990 chunk 1190 optimal weight: 20.0000 chunk 460 optimal weight: 8.9990 chunk 723 optimal weight: 9.9990 chunk 886 optimal weight: 9.9990 chunk 1379 optimal weight: 50.0000 overall best weight: 8.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 34 GLN B 52 ASN ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 75 GLN B 257 GLN B 379 GLN O 29 ASN ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 186 GLN U 62 GLN V 217 ASN f 102 HIS w 4 GLN b 52 ASN b 194 GLN ** b 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 492 GLN W1 4 GLN U1 62 GLN B1 25 HIS B1 182 ASN ** B1 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 265 GLN B1 301 GLN ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 462 GLN b1 34 GLN b1 39 ASN ** b1 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 257 GLN b1 356 GLN b1 492 GLN ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN U2 6 HIS ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2 52 ASN B2 75 GLN B2 148 ASN ** B2 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 299 ASN ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3 78 GLN B3 301 GLN ** B3 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 407 GLN ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 75 GLN b3 372 GLN ** B4 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 78 GLN B4 345 GLN b4 379 GLN f5 87 ASN ** W5 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W5 53 GLN ** B5 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B5 75 GLN B5 257 GLN B5 301 GLN ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 289 GLN ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 177 GLN v 232 ASN V1 186 GLN v1 72 GLN ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v2 101 ASN v2 145 ASN ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 232 ASN ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o1 217 ASN ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O2 91 GLN o2 91 GLN ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P2 217 ASN Q1 217 ASN ** Q2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q2 93 GLN ** q2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r1 72 GLN r1 94 GLN r1 101 ASN R2 91 GLN ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R2 94 GLN ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r2 101 ASN ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8108 moved from start: 0.1159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.999 122960 Z= 0.599 Angle : 0.705 35.105 167833 Z= 0.385 Chirality : 0.045 0.254 18700 Planarity : 0.006 0.116 21226 Dihedral : 14.380 88.997 19398 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 28.52 Ramachandran Plot: Outliers : 0.40 % Allowed : 9.96 % Favored : 89.63 % Rotamer: Outliers : 6.85 % Allowed : 17.27 % Favored : 75.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.40 (0.07), residues: 15096 helix: 0.64 (0.08), residues: 3744 sheet: -0.54 (0.08), residues: 3954 loop : -2.02 (0.07), residues: 7398 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRPP1 67 HIS 0.008 0.002 HISb2 332 PHE 0.033 0.002 PHEU4 39 TYR 0.043 0.002 TYRO2 59 ARG 0.014 0.001 ARG p 148 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2037 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 835 poor density : 1202 time to evaluate : 9.594 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 140 GLU cc_start: 0.8868 (tp30) cc_final: 0.8601 (tp30) REVERT: B 144 MET cc_start: 0.9208 (mmt) cc_final: 0.8893 (mmt) REVERT: B 244 GLN cc_start: 0.9191 (tt0) cc_final: 0.8971 (tt0) REVERT: B 255 MET cc_start: 0.9351 (mmm) cc_final: 0.9009 (mmt) REVERT: B 268 GLN cc_start: 0.9478 (tp40) cc_final: 0.9230 (tp40) REVERT: B 334 MET cc_start: 0.8473 (mpp) cc_final: 0.8215 (mpp) REVERT: B 340 ASN cc_start: 0.8502 (p0) cc_final: 0.8024 (p0) REVERT: B 342 GLN cc_start: 0.8668 (mp10) cc_final: 0.8153 (mp10) REVERT: B 355 GLU cc_start: 0.9003 (pt0) cc_final: 0.8666 (pt0) REVERT: B 377 TYR cc_start: 0.8847 (m-80) cc_final: 0.7990 (m-10) REVERT: B 380 MET cc_start: 0.8268 (OUTLIER) cc_final: 0.7706 (mtm) REVERT: B 397 MET cc_start: 0.9151 (mmm) cc_final: 0.8847 (mmm) REVERT: B 463 GLU cc_start: 0.9246 (mt-10) cc_final: 0.9014 (mt-10) REVERT: O 102 GLU cc_start: 0.9373 (OUTLIER) cc_final: 0.9134 (pp20) REVERT: O 155 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.6758 (ptp-170) REVERT: Q 55 TYR cc_start: 0.8741 (t80) cc_final: 0.8465 (t80) REVERT: R 225 ASN cc_start: -0.1671 (OUTLIER) cc_final: -0.2091 (p0) REVERT: U 10 ARG cc_start: 0.9367 (OUTLIER) cc_final: 0.8952 (ptp90) REVERT: V 57 ASP cc_start: 0.9315 (OUTLIER) cc_final: 0.9115 (p0) REVERT: V 151 MET cc_start: 0.9295 (mmm) cc_final: 0.8878 (mmm) REVERT: W 27 GLN cc_start: 0.9086 (tm-30) cc_final: 0.8635 (tm-30) REVERT: W 34 GLU cc_start: 0.7893 (mp0) cc_final: 0.7615 (mp0) REVERT: W 56 MET cc_start: 0.8640 (tmm) cc_final: 0.8105 (tmm) REVERT: W 59 ARG cc_start: 0.9280 (mmm160) cc_final: 0.8912 (mmm160) REVERT: w 49 GLU cc_start: 0.9206 (pp20) cc_final: 0.8692 (pp20) REVERT: w 53 GLN cc_start: 0.9236 (tt0) cc_final: 0.8492 (pt0) REVERT: b 69 TYR cc_start: 0.9650 (m-80) cc_final: 0.9434 (m-10) REVERT: b 144 MET cc_start: 0.9133 (tpp) cc_final: 0.8903 (tpp) REVERT: b 277 MET cc_start: 0.9150 (tmm) cc_final: 0.8759 (tmm) REVERT: b 292 MET cc_start: 0.9498 (mpp) cc_final: 0.9084 (mpp) REVERT: b 397 MET cc_start: 0.8609 (mmm) cc_final: 0.8256 (mmp) REVERT: b 416 LEU cc_start: 0.9634 (mt) cc_final: 0.9229 (mt) REVERT: b 476 GLU cc_start: 0.9205 (OUTLIER) cc_final: 0.8801 (pp20) REVERT: b 477 LYS cc_start: 0.9715 (mmmt) cc_final: 0.9496 (mmmt) REVERT: b 481 LYS cc_start: 0.9653 (tptt) cc_final: 0.9431 (tptt) REVERT: b 484 ASP cc_start: 0.8717 (t0) cc_final: 0.8444 (t70) REVERT: f1 102 HIS cc_start: 0.9057 (OUTLIER) cc_final: 0.8706 (m-70) REVERT: W1 18 MET cc_start: 0.9306 (mmm) cc_final: 0.8967 (mmm) REVERT: w1 45 LYS cc_start: 0.9330 (ptpp) cc_final: 0.9115 (ptpp) REVERT: w1 56 MET cc_start: 0.6736 (ppp) cc_final: 0.6524 (ppp) REVERT: U1 59 ASP cc_start: 0.9114 (OUTLIER) cc_final: 0.8855 (p0) REVERT: U1 134 MET cc_start: 0.8689 (pmm) cc_final: 0.8260 (pmm) REVERT: B1 129 GLU cc_start: 0.8791 (pm20) cc_final: 0.8538 (pm20) REVERT: B1 204 TYR cc_start: 0.8764 (m-80) cc_final: 0.8426 (m-80) REVERT: B1 257 GLN cc_start: 0.9483 (OUTLIER) cc_final: 0.8901 (mp10) REVERT: B1 260 MET cc_start: 0.8969 (mtt) cc_final: 0.8566 (mtt) REVERT: B1 277 MET cc_start: 0.8590 (OUTLIER) cc_final: 0.8111 (ppp) REVERT: B1 292 MET cc_start: 0.9517 (mpp) cc_final: 0.9137 (mpp) REVERT: B1 325 LEU cc_start: 0.9714 (OUTLIER) cc_final: 0.9440 (mm) REVERT: B1 380 MET cc_start: 0.8841 (tpp) cc_final: 0.8476 (tpp) REVERT: b1 34 GLN cc_start: 0.9353 (mt0) cc_final: 0.9114 (tt0) REVERT: b1 136 MET cc_start: 0.9163 (mtp) cc_final: 0.8876 (mtp) REVERT: b1 137 MET cc_start: 0.8933 (mmm) cc_final: 0.8694 (mmm) REVERT: b1 241 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7773 (pm20) REVERT: b1 286 LEU cc_start: 0.8480 (tp) cc_final: 0.8259 (tp) REVERT: b1 356 GLN cc_start: 0.9126 (OUTLIER) cc_final: 0.8611 (mm-40) REVERT: f2 4 PHE cc_start: 0.8768 (OUTLIER) cc_final: 0.8502 (m-80) REVERT: f2 17 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8554 (mm-30) REVERT: f2 82 THR cc_start: 0.9232 (OUTLIER) cc_final: 0.9028 (t) REVERT: W2 7 LEU cc_start: 0.9674 (OUTLIER) cc_final: 0.9449 (mm) REVERT: W2 27 GLN cc_start: 0.8526 (OUTLIER) cc_final: 0.8067 (tm-30) REVERT: W2 56 MET cc_start: 0.8057 (tmm) cc_final: 0.7805 (tmm) REVERT: U2 51 TYR cc_start: 0.9633 (t80) cc_final: 0.9179 (t80) REVERT: U2 64 GLU cc_start: 0.8635 (mp0) cc_final: 0.8180 (mp0) REVERT: U2 74 GLN cc_start: 0.9522 (OUTLIER) cc_final: 0.9230 (pm20) REVERT: B2 144 MET cc_start: 0.9049 (tpt) cc_final: 0.8846 (tpt) REVERT: B2 148 ASN cc_start: 0.9030 (OUTLIER) cc_final: 0.8682 (m-40) REVERT: B2 268 GLN cc_start: 0.9346 (tp-100) cc_final: 0.9141 (tp40) REVERT: B2 277 MET cc_start: 0.9323 (tmm) cc_final: 0.8815 (tmm) REVERT: B2 371 GLU cc_start: 0.8984 (pm20) cc_final: 0.8613 (pm20) REVERT: B2 459 LYS cc_start: 0.9572 (mmtp) cc_final: 0.9355 (mmtp) REVERT: b2 55 ARG cc_start: 0.7190 (OUTLIER) cc_final: 0.6695 (tmm-80) REVERT: b2 62 ASP cc_start: 0.9496 (t0) cc_final: 0.9225 (t0) REVERT: b2 122 ASP cc_start: 0.8718 (t0) cc_final: 0.8400 (t0) REVERT: b2 144 MET cc_start: 0.8432 (tpp) cc_final: 0.8172 (tpp) REVERT: b2 211 TYR cc_start: 0.8534 (t80) cc_final: 0.8310 (t80) REVERT: b2 268 GLN cc_start: 0.9337 (tp-100) cc_final: 0.9023 (tp-100) REVERT: b2 333 LEU cc_start: 0.9483 (pp) cc_final: 0.9167 (pp) REVERT: b2 334 MET cc_start: 0.8384 (tpp) cc_final: 0.8182 (tpp) REVERT: b2 372 GLN cc_start: 0.9504 (mt0) cc_final: 0.8983 (mt0) REVERT: b2 416 LEU cc_start: 0.9575 (OUTLIER) cc_final: 0.9289 (mm) REVERT: b2 453 MET cc_start: 0.8940 (ptp) cc_final: 0.8594 (ptt) REVERT: b2 466 MET cc_start: 0.9089 (ppp) cc_final: 0.8680 (ppp) REVERT: f3 103 LEU cc_start: 0.9778 (OUTLIER) cc_final: 0.9321 (tm) REVERT: W3 25 THR cc_start: 0.8900 (OUTLIER) cc_final: 0.8608 (t) REVERT: W3 34 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8445 (pm20) REVERT: W3 67 TYR cc_start: 0.8560 (p90) cc_final: 0.8268 (p90) REVERT: U3 100 ASP cc_start: 0.9581 (OUTLIER) cc_final: 0.9307 (p0) REVERT: U3 134 MET cc_start: 0.9086 (pmm) cc_final: 0.8843 (pmm) REVERT: B3 78 GLN cc_start: 0.9325 (mt0) cc_final: 0.9086 (mt0) REVERT: B3 244 GLN cc_start: 0.9175 (tt0) cc_final: 0.8896 (tm-30) REVERT: B3 252 TYR cc_start: 0.8727 (t80) cc_final: 0.7955 (t80) REVERT: B3 268 GLN cc_start: 0.9471 (tp-100) cc_final: 0.9263 (tp-100) REVERT: B3 278 TYR cc_start: 0.9371 (m-80) cc_final: 0.9110 (m-80) REVERT: B3 397 MET cc_start: 0.8877 (mmm) cc_final: 0.8486 (mmm) REVERT: B3 462 GLN cc_start: 0.9623 (mt0) cc_final: 0.9349 (mt0) REVERT: b3 181 ASN cc_start: 0.9377 (m-40) cc_final: 0.9137 (t0) REVERT: b3 211 TYR cc_start: 0.8205 (t80) cc_final: 0.7882 (t80) REVERT: b3 285 GLU cc_start: 0.8306 (tp30) cc_final: 0.8005 (tp30) REVERT: b3 334 MET cc_start: 0.9138 (tpp) cc_final: 0.8716 (tpp) REVERT: b3 380 MET cc_start: 0.8266 (tpp) cc_final: 0.8008 (tpp) REVERT: b3 411 MET cc_start: 0.9344 (mmm) cc_final: 0.8915 (mmt) REVERT: f4 23 MET cc_start: 0.9255 (mmt) cc_final: 0.8842 (mmt) REVERT: W4 49 GLU cc_start: 0.8807 (OUTLIER) cc_final: 0.8598 (pm20) REVERT: W4 53 GLN cc_start: 0.9340 (tm-30) cc_final: 0.8888 (tm-30) REVERT: W4 56 MET cc_start: 0.8312 (tmm) cc_final: 0.7937 (tmm) REVERT: w4 21 LYS cc_start: 0.9511 (mmtt) cc_final: 0.9045 (mmtt) REVERT: w4 51 GLU cc_start: 0.9447 (pt0) cc_final: 0.9235 (pt0) REVERT: w4 60 ARG cc_start: 0.8978 (mmm-85) cc_final: 0.8384 (mtm-85) REVERT: w4 66 PHE cc_start: 0.8989 (m-80) cc_final: 0.8611 (m-80) REVERT: U4 30 ARG cc_start: 0.8186 (OUTLIER) cc_final: 0.7371 (tpm170) REVERT: U4 59 ASP cc_start: 0.8274 (OUTLIER) cc_final: 0.8014 (p0) REVERT: U4 105 MET cc_start: 0.9477 (tmm) cc_final: 0.8807 (tmm) REVERT: U4 117 ASP cc_start: 0.9063 (OUTLIER) cc_final: 0.8831 (p0) REVERT: U4 134 MET cc_start: 0.8900 (pmm) cc_final: 0.8610 (pmm) REVERT: B4 122 ASP cc_start: 0.7828 (t0) cc_final: 0.7530 (t0) REVERT: B4 137 MET cc_start: 0.9274 (OUTLIER) cc_final: 0.8933 (mtt) REVERT: B4 140 GLU cc_start: 0.9121 (tp30) cc_final: 0.8702 (tp30) REVERT: B4 181 ASN cc_start: 0.8915 (t0) cc_final: 0.8621 (t0) REVERT: B4 342 GLN cc_start: 0.9366 (mm110) cc_final: 0.8540 (mm-40) REVERT: B4 355 GLU cc_start: 0.9135 (mt-10) cc_final: 0.8708 (mt-10) REVERT: B4 397 MET cc_start: 0.9193 (ppp) cc_final: 0.8968 (ppp) REVERT: B4 447 TRP cc_start: 0.8875 (m100) cc_final: 0.8314 (m100) REVERT: b4 172 VAL cc_start: 0.9448 (OUTLIER) cc_final: 0.9246 (t) REVERT: b4 211 TYR cc_start: 0.8575 (t80) cc_final: 0.8354 (t80) REVERT: b4 240 VAL cc_start: 0.9096 (OUTLIER) cc_final: 0.8889 (p) REVERT: b4 252 TYR cc_start: 0.9020 (OUTLIER) cc_final: 0.8029 (t80) REVERT: b4 255 MET cc_start: 0.9567 (pmm) cc_final: 0.9225 (pmm) REVERT: b4 411 MET cc_start: 0.9430 (mmm) cc_final: 0.8954 (mmm) REVERT: b4 453 MET cc_start: 0.8595 (OUTLIER) cc_final: 0.8359 (tmm) REVERT: b4 459 LYS cc_start: 0.9360 (mtmm) cc_final: 0.8954 (pttp) REVERT: b4 463 GLU cc_start: 0.9181 (tt0) cc_final: 0.8882 (tt0) REVERT: W5 51 GLU cc_start: 0.9589 (tp30) cc_final: 0.9257 (tp30) REVERT: W5 66 PHE cc_start: 0.9438 (m-80) cc_final: 0.8982 (m-80) REVERT: w5 18 MET cc_start: 0.9601 (mmm) cc_final: 0.9151 (mmm) REVERT: w5 56 MET cc_start: 0.8945 (tmm) cc_final: 0.8264 (tmm) REVERT: U5 4 MET cc_start: 0.6595 (OUTLIER) cc_final: 0.6216 (pmt) REVERT: U5 39 PHE cc_start: 0.8235 (OUTLIER) cc_final: 0.6689 (m-80) REVERT: U5 113 ARG cc_start: 0.8249 (ptm-80) cc_final: 0.7981 (ptm-80) REVERT: B5 136 MET cc_start: 0.9417 (mtp) cc_final: 0.8970 (mtp) REVERT: B5 137 MET cc_start: 0.9395 (mmm) cc_final: 0.8941 (mmm) REVERT: B5 144 MET cc_start: 0.8933 (tpp) cc_final: 0.8694 (tpp) REVERT: B5 171 MET cc_start: 0.9213 (OUTLIER) cc_final: 0.8923 (mmm) REVERT: B5 285 GLU cc_start: 0.9156 (tp30) cc_final: 0.8791 (tp30) REVERT: B5 423 ARG cc_start: 0.9282 (mtm-85) cc_final: 0.8909 (mmm-85) REVERT: B5 430 LYS cc_start: 0.8944 (OUTLIER) cc_final: 0.8735 (tptp) REVERT: B5 477 LYS cc_start: 0.9691 (mmmm) cc_final: 0.9483 (mmmm) REVERT: b5 78 GLN cc_start: 0.9248 (mt0) cc_final: 0.8953 (mp10) REVERT: b5 136 MET cc_start: 0.9232 (pmm) cc_final: 0.8374 (pmm) REVERT: b5 147 PHE cc_start: 0.9688 (p90) cc_final: 0.9424 (p90) REVERT: b5 194 GLN cc_start: 0.9193 (OUTLIER) cc_final: 0.8952 (tp-100) REVERT: b5 209 ASP cc_start: 0.8764 (p0) cc_final: 0.7859 (p0) REVERT: b5 215 MET cc_start: 0.5939 (ppp) cc_final: 0.5283 (ppp) REVERT: b5 430 LYS cc_start: 0.8989 (OUTLIER) cc_final: 0.8688 (tptp) REVERT: b5 476 GLU cc_start: 0.9318 (tt0) cc_final: 0.8781 (tt0) REVERT: b5 498 MET cc_start: 0.9350 (OUTLIER) cc_final: 0.9046 (ptt) REVERT: v 75 LYS cc_start: 0.9369 (OUTLIER) cc_final: 0.9149 (mtmm) REVERT: v 87 MET cc_start: 0.8314 (mmm) cc_final: 0.7108 (mmm) REVERT: V1 8 MET cc_start: 0.9158 (tpp) cc_final: 0.8930 (tpp) REVERT: v1 151 MET cc_start: 0.9082 (mmp) cc_final: 0.8853 (mmp) REVERT: V2 87 MET cc_start: 0.9243 (mmm) cc_final: 0.8808 (mmm) REVERT: V2 151 MET cc_start: 0.8368 (tmm) cc_final: 0.7985 (tmm) REVERT: V2 212 MET cc_start: 0.8561 (tpt) cc_final: 0.8315 (tpt) REVERT: v2 49 GLU cc_start: 0.8901 (pm20) cc_final: 0.8427 (pm20) REVERT: v2 59 TYR cc_start: 0.9119 (m-80) cc_final: 0.8714 (m-80) REVERT: o 64 ASP cc_start: 0.8072 (t0) cc_final: 0.7763 (t0) REVERT: o 87 MET cc_start: 0.9044 (mmt) cc_final: 0.8651 (mmt) REVERT: o 212 MET cc_start: 0.4665 (tmm) cc_final: 0.4429 (tmm) REVERT: O1 8 MET cc_start: 0.9430 (mmm) cc_final: 0.9027 (mmm) REVERT: O1 87 MET cc_start: 0.8901 (mmm) cc_final: 0.8273 (mmm) REVERT: O1 148 ARG cc_start: 0.8931 (OUTLIER) cc_final: 0.8696 (tpm-80) REVERT: O1 151 MET cc_start: 0.7787 (pmm) cc_final: 0.6940 (pmm) REVERT: o1 8 MET cc_start: 0.8665 (mmm) cc_final: 0.8424 (mmm) REVERT: o1 151 MET cc_start: 0.9510 (tpp) cc_final: 0.9010 (tpp) REVERT: o1 164 MET cc_start: 0.7897 (mmm) cc_final: 0.7655 (mmm) REVERT: O2 87 MET cc_start: 0.8242 (mmp) cc_final: 0.7416 (mmt) REVERT: O2 148 ARG cc_start: 0.9502 (OUTLIER) cc_final: 0.8753 (tmm-80) REVERT: O2 151 MET cc_start: 0.8143 (tmt) cc_final: 0.7916 (tmt) REVERT: O2 173 VAL cc_start: 0.1367 (OUTLIER) cc_final: 0.1094 (m) REVERT: O2 210 SER cc_start: 0.8200 (t) cc_final: 0.7818 (m) REVERT: o2 8 MET cc_start: 0.9400 (mmm) cc_final: 0.8960 (mmm) REVERT: o2 234 GLU cc_start: 0.9103 (mp0) cc_final: 0.8854 (mp0) REVERT: P1 49 GLU cc_start: 0.8680 (OUTLIER) cc_final: 0.8338 (tm-30) REVERT: P1 196 ARG cc_start: 0.6770 (OUTLIER) cc_final: 0.6155 (ptp90) REVERT: p1 151 MET cc_start: 0.9033 (pmm) cc_final: 0.8599 (pmm) REVERT: p1 164 MET cc_start: 0.7708 (tpp) cc_final: 0.7468 (tpp) REVERT: p1 195 PHE cc_start: 0.5096 (OUTLIER) cc_final: 0.4110 (p90) REVERT: P2 87 MET cc_start: 0.8230 (mmt) cc_final: 0.7908 (mmt) REVERT: p2 8 MET cc_start: 0.9600 (mmt) cc_final: 0.9317 (mmp) REVERT: q 87 MET cc_start: 0.7677 (OUTLIER) cc_final: 0.7309 (ppp) REVERT: Q1 87 MET cc_start: 0.5482 (tpp) cc_final: 0.5250 (tpp) REVERT: Q1 151 MET cc_start: 0.5381 (tmt) cc_final: 0.5174 (tmt) REVERT: q1 55 TYR cc_start: 0.9370 (p90) cc_final: 0.8949 (p90) REVERT: q2 97 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8872 (pp) REVERT: q2 164 MET cc_start: 0.1836 (tmm) cc_final: 0.1585 (tmm) REVERT: r1 164 MET cc_start: 0.1510 (ppp) cc_final: -0.1811 (mtt) REVERT: R2 8 MET cc_start: 0.7918 (tmm) cc_final: 0.7667 (tmm) REVERT: r2 87 MET cc_start: 0.6218 (pmm) cc_final: 0.6001 (pmm) outliers start: 835 outliers final: 533 residues processed: 1869 average time/residue: 0.9753 time to fit residues: 3265.8219 Evaluate side-chains 1708 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 584 poor density : 1124 time to evaluate : 9.452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 123 CYS Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 265 GLN Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 57 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 68 THR Chi-restraints excluded: chain Q residue 102 GLU Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 52 THR Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain U residue 130 ILE Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 57 ASP Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 138 THR Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 79 ASP Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 6 GLU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 39 SER Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 57 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 262 ASP Chi-restraints excluded: chain b residue 287 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 7 LEU Chi-restraints excluded: chain f1 residue 42 VAL Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 38 THR Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 43 LEU Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain W1 residue 57 THR Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain w1 residue 52 VAL Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 59 ASP Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 136 MET Chi-restraints excluded: chain B1 residue 154 GLN Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 193 VAL Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 277 MET Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 54 THR Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 116 LYS Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 356 GLN Chi-restraints excluded: chain b1 residue 359 LEU Chi-restraints excluded: chain b1 residue 370 TYR Chi-restraints excluded: chain b1 residue 417 GLU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 9 ASP Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 48 ASN Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 2 THR Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 27 GLN Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 57 THR Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 9 LEU Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain U2 residue 98 LEU Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 148 ASN Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 178 SER Chi-restraints excluded: chain B2 residue 273 ILE Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 340 ASN Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 55 ARG Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 67 ASN Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 111 VAL Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 271 SER Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 359 LEU Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 481 LYS Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 93 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 25 THR Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 34 GLU Chi-restraints excluded: chain W3 residue 52 VAL Chi-restraints excluded: chain W3 residue 68 VAL Chi-restraints excluded: chain w3 residue 16 ASP Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 42 VAL Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 54 GLU Chi-restraints excluded: chain U3 residue 69 VAL Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 42 SER Chi-restraints excluded: chain B3 residue 49 LEU Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 179 ASN Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 215 MET Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 257 GLN Chi-restraints excluded: chain B3 residue 274 VAL Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 341 LEU Chi-restraints excluded: chain B3 residue 349 ASN Chi-restraints excluded: chain B3 residue 353 VAL Chi-restraints excluded: chain B3 residue 359 LEU Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 142 VAL Chi-restraints excluded: chain b3 residue 147 PHE Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 339 LEU Chi-restraints excluded: chain b3 residue 341 LEU Chi-restraints excluded: chain b3 residue 352 SER Chi-restraints excluded: chain b3 residue 358 LEU Chi-restraints excluded: chain b3 residue 379 GLN Chi-restraints excluded: chain b3 residue 414 CYS Chi-restraints excluded: chain b3 residue 420 ILE Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 16 ASP Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 79 ASP Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 49 GLU Chi-restraints excluded: chain w4 residue 7 LEU Chi-restraints excluded: chain w4 residue 26 VAL Chi-restraints excluded: chain w4 residue 50 LEU Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 17 LEU Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 30 ARG Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 47 THR Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain U4 residue 111 ASP Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 137 MET Chi-restraints excluded: chain B4 residue 167 THR Chi-restraints excluded: chain B4 residue 224 ARG Chi-restraints excluded: chain B4 residue 235 HIS Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 254 VAL Chi-restraints excluded: chain B4 residue 261 LEU Chi-restraints excluded: chain B4 residue 269 LEU Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 325 LEU Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 425 VAL Chi-restraints excluded: chain B4 residue 466 MET Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain b4 residue 31 PHE Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 172 VAL Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 240 VAL Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 262 ASP Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 287 ASP Chi-restraints excluded: chain b4 residue 337 ASP Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 25 THR Chi-restraints excluded: chain W5 residue 42 ASP Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 14 LEU Chi-restraints excluded: chain w5 residue 17 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 52 VAL Chi-restraints excluded: chain w5 residue 57 THR Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain U5 residue 122 SER Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 79 ASP Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 171 MET Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 274 VAL Chi-restraints excluded: chain B5 residue 343 THR Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 413 LEU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 430 LYS Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain b5 residue 82 VAL Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 142 VAL Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 156 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 356 GLN Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 430 LYS Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 75 LYS Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 192 ASP Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 145 ASN Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 190 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 16 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 35 ASP Chi-restraints excluded: chain v1 residue 62 ASP Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 215 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 33 ASP Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 140 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 208 SER Chi-restraints excluded: chain V2 residue 243 VAL Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 74 GLN Chi-restraints excluded: chain v2 residue 132 THR Chi-restraints excluded: chain v2 residue 135 GLU Chi-restraints excluded: chain v2 residue 145 ASN Chi-restraints excluded: chain v2 residue 181 LEU Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 96 LEU Chi-restraints excluded: chain o residue 116 THR Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 224 VAL Chi-restraints excluded: chain o residue 232 ASN Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 148 ARG Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 173 VAL Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 96 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 8 MET Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 72 GLN Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain P1 residue 8 MET Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 59 TYR Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 173 VAL Chi-restraints excluded: chain P1 residue 196 ARG Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 67 TRP Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 159 THR Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain p1 residue 238 VAL Chi-restraints excluded: chain P2 residue 38 ARG Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain p2 residue 151 MET Chi-restraints excluded: chain p2 residue 232 ASN Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain Q1 residue 46 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 148 ARG Chi-restraints excluded: chain Q1 residue 157 THR Chi-restraints excluded: chain Q1 residue 242 THR Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain Q2 residue 15 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 166 VAL Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 97 LEU Chi-restraints excluded: chain q2 residue 110 ILE Chi-restraints excluded: chain q2 residue 124 VAL Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 16 THR Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 166 VAL Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 43 LYS Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 766 optimal weight: 1.9990 chunk 428 optimal weight: 5.9990 chunk 1148 optimal weight: 4.9990 chunk 939 optimal weight: 8.9990 chunk 380 optimal weight: 6.9990 chunk 1381 optimal weight: 0.0050 chunk 1492 optimal weight: 10.0000 chunk 1230 optimal weight: 20.0000 chunk 1370 optimal weight: 0.9980 chunk 471 optimal weight: 5.9990 chunk 1108 optimal weight: 30.0000 overall best weight: 2.8000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 376 ASN ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN B1 217 GLN ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2 349 ASN ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3 356 GLN ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 379 GLN ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 345 GLN ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v2 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 232 ASN ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1 217 ASN Q2 72 GLN ** R2 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 moved from start: 0.1264 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.998 122960 Z= 0.489 Angle : 0.643 35.425 167833 Z= 0.336 Chirality : 0.043 0.245 18700 Planarity : 0.005 0.113 21226 Dihedral : 14.134 88.885 19278 Min Nonbonded Distance : 1.878 Molprobity Statistics. All-atom Clashscore : 22.24 Ramachandran Plot: Outliers : 0.39 % Allowed : 9.08 % Favored : 90.53 % Rotamer: Outliers : 6.26 % Allowed : 18.58 % Favored : 75.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.35 (0.07), residues: 15096 helix: 0.76 (0.08), residues: 3726 sheet: -0.68 (0.08), residues: 4257 loop : -1.96 (0.07), residues: 7113 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRPP1 67 HIS 0.006 0.001 HISb4 145 PHE 0.028 0.001 PHEB4 147 TYR 0.043 0.001 TYRO2 59 ARG 0.006 0.000 ARG p 148 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2082 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 763 poor density : 1319 time to evaluate : 9.535 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: B 140 GLU cc_start: 0.8817 (tp30) cc_final: 0.8542 (tp30) REVERT: B 144 MET cc_start: 0.9190 (mmt) cc_final: 0.8941 (mmt) REVERT: B 255 MET cc_start: 0.9217 (mmm) cc_final: 0.8852 (mmt) REVERT: B 268 GLN cc_start: 0.9435 (tp40) cc_final: 0.9225 (tp40) REVERT: B 340 ASN cc_start: 0.8565 (p0) cc_final: 0.8240 (p0) REVERT: B 342 GLN cc_start: 0.8684 (mp10) cc_final: 0.8154 (mp10) REVERT: B 355 GLU cc_start: 0.9020 (pt0) cc_final: 0.8647 (pt0) REVERT: B 376 ASN cc_start: 0.9403 (OUTLIER) cc_final: 0.8885 (t0) REVERT: B 397 MET cc_start: 0.9158 (mmm) cc_final: 0.8878 (mmm) REVERT: B 463 GLU cc_start: 0.9208 (mt-10) cc_final: 0.8968 (mt-10) REVERT: O 102 GLU cc_start: 0.9378 (OUTLIER) cc_final: 0.9126 (pp20) REVERT: O 155 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.6736 (ptp-170) REVERT: P 87 MET cc_start: 0.8026 (mmm) cc_final: 0.7618 (mmm) REVERT: Q 55 TYR cc_start: 0.8723 (t80) cc_final: 0.8481 (t80) REVERT: R 225 ASN cc_start: -0.1600 (OUTLIER) cc_final: -0.1989 (p0) REVERT: U 10 ARG cc_start: 0.9322 (OUTLIER) cc_final: 0.8913 (ptp90) REVERT: U 101 LEU cc_start: 0.9512 (OUTLIER) cc_final: 0.9263 (tp) REVERT: V 8 MET cc_start: 0.9197 (tpp) cc_final: 0.8831 (tpp) REVERT: V 87 MET cc_start: 0.8848 (OUTLIER) cc_final: 0.8289 (mmp) REVERT: V 151 MET cc_start: 0.9316 (mmm) cc_final: 0.8898 (mmm) REVERT: V 243 VAL cc_start: 0.7867 (OUTLIER) cc_final: 0.7644 (p) REVERT: W 27 GLN cc_start: 0.9104 (tm-30) cc_final: 0.8658 (tm-30) REVERT: W 34 GLU cc_start: 0.7947 (mp0) cc_final: 0.7598 (mp0) REVERT: W 56 MET cc_start: 0.8574 (tmm) cc_final: 0.8129 (tmm) REVERT: W 59 ARG cc_start: 0.9205 (mmm160) cc_final: 0.8840 (mmm160) REVERT: w 3 ARG cc_start: 0.8764 (mmp80) cc_final: 0.8212 (mmp80) REVERT: w 18 MET cc_start: 0.8332 (ppp) cc_final: 0.7940 (ppp) REVERT: w 49 GLU cc_start: 0.9172 (pp20) cc_final: 0.8736 (pp20) REVERT: w 53 GLN cc_start: 0.9264 (tt0) cc_final: 0.8504 (pt0) REVERT: b 49 LEU cc_start: 0.9763 (OUTLIER) cc_final: 0.9529 (tm) REVERT: b 62 ASP cc_start: 0.9437 (t0) cc_final: 0.9183 (t0) REVERT: b 144 MET cc_start: 0.9133 (tpp) cc_final: 0.8908 (tpp) REVERT: b 268 GLN cc_start: 0.9315 (tp-100) cc_final: 0.8933 (tp-100) REVERT: b 271 SER cc_start: 0.9337 (p) cc_final: 0.8954 (p) REVERT: b 397 MET cc_start: 0.8696 (mmm) cc_final: 0.8394 (mmp) REVERT: b 416 LEU cc_start: 0.9631 (mt) cc_final: 0.9221 (mt) REVERT: b 466 MET cc_start: 0.9632 (OUTLIER) cc_final: 0.9081 (ttp) REVERT: b 476 GLU cc_start: 0.9238 (OUTLIER) cc_final: 0.8919 (pp20) REVERT: b 477 LYS cc_start: 0.9709 (mmmt) cc_final: 0.9494 (mmmt) REVERT: b 481 LYS cc_start: 0.9642 (tptt) cc_final: 0.9389 (tptt) REVERT: b 484 ASP cc_start: 0.8696 (t0) cc_final: 0.8412 (t70) REVERT: f1 54 GLN cc_start: 0.7981 (mp10) cc_final: 0.7281 (mm-40) REVERT: f1 102 HIS cc_start: 0.8995 (OUTLIER) cc_final: 0.8610 (m-70) REVERT: W1 18 MET cc_start: 0.9241 (mmm) cc_final: 0.8830 (mmm) REVERT: W1 42 ASP cc_start: 0.9309 (m-30) cc_final: 0.9105 (m-30) REVERT: W1 45 LYS cc_start: 0.9492 (mtmm) cc_final: 0.9208 (mtmm) REVERT: w1 45 LYS cc_start: 0.9282 (ptpp) cc_final: 0.9033 (ptpp) REVERT: w1 59 ARG cc_start: 0.9343 (mmm-85) cc_final: 0.9130 (mmm-85) REVERT: U1 134 MET cc_start: 0.8569 (pmm) cc_final: 0.8275 (pmm) REVERT: B1 204 TYR cc_start: 0.8758 (m-80) cc_final: 0.8479 (m-80) REVERT: B1 211 TYR cc_start: 0.8606 (t80) cc_final: 0.8336 (t80) REVERT: B1 257 GLN cc_start: 0.9432 (OUTLIER) cc_final: 0.9111 (mt0) REVERT: B1 277 MET cc_start: 0.8597 (ppp) cc_final: 0.8114 (ppp) REVERT: B1 292 MET cc_start: 0.9516 (mpp) cc_final: 0.9099 (mpp) REVERT: B1 325 LEU cc_start: 0.9724 (OUTLIER) cc_final: 0.9450 (mm) REVERT: B1 380 MET cc_start: 0.8807 (tpp) cc_final: 0.8283 (tpp) REVERT: B1 397 MET cc_start: 0.8950 (mmm) cc_final: 0.8674 (mmm) REVERT: B1 453 MET cc_start: 0.8635 (tmm) cc_final: 0.8388 (tmm) REVERT: B1 481 LYS cc_start: 0.9267 (pttm) cc_final: 0.9056 (pttt) REVERT: B1 487 GLN cc_start: 0.9451 (OUTLIER) cc_final: 0.8959 (mp10) REVERT: b1 61 ASP cc_start: 0.8511 (t0) cc_final: 0.8113 (m-30) REVERT: b1 136 MET cc_start: 0.9096 (mtp) cc_final: 0.8821 (mtp) REVERT: b1 137 MET cc_start: 0.8890 (mmm) cc_final: 0.8629 (mmm) REVERT: b1 241 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7745 (pm20) REVERT: b1 329 LYS cc_start: 0.8861 (ptmm) cc_final: 0.8440 (ptmt) REVERT: f2 4 PHE cc_start: 0.8660 (OUTLIER) cc_final: 0.8385 (m-80) REVERT: f2 17 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8612 (mm-30) REVERT: f2 82 THR cc_start: 0.9231 (OUTLIER) cc_final: 0.8937 (t) REVERT: W2 7 LEU cc_start: 0.9674 (OUTLIER) cc_final: 0.9403 (mm) REVERT: W2 27 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.8213 (tm-30) REVERT: W2 56 MET cc_start: 0.8136 (tmm) cc_final: 0.7895 (tmm) REVERT: w2 67 TYR cc_start: 0.8949 (p90) cc_final: 0.8728 (p90) REVERT: U2 64 GLU cc_start: 0.8597 (mp0) cc_final: 0.8156 (mp0) REVERT: U2 74 GLN cc_start: 0.9479 (OUTLIER) cc_final: 0.9194 (pm20) REVERT: B2 78 GLN cc_start: 0.9541 (mt0) cc_final: 0.9241 (mt0) REVERT: B2 268 GLN cc_start: 0.9255 (tp-100) cc_final: 0.8834 (tp-100) REVERT: B2 277 MET cc_start: 0.9393 (tmm) cc_final: 0.8912 (tmm) REVERT: B2 356 GLN cc_start: 0.9199 (mt0) cc_final: 0.8773 (mt0) REVERT: B2 371 GLU cc_start: 0.8919 (pm20) cc_final: 0.8668 (pm20) REVERT: B2 459 LYS cc_start: 0.9571 (mmtp) cc_final: 0.9324 (mmtp) REVERT: b2 55 ARG cc_start: 0.7031 (OUTLIER) cc_final: 0.6683 (tmm-80) REVERT: b2 62 ASP cc_start: 0.9450 (t0) cc_final: 0.9160 (t0) REVERT: b2 122 ASP cc_start: 0.8711 (t0) cc_final: 0.8360 (t0) REVERT: b2 268 GLN cc_start: 0.9317 (tp-100) cc_final: 0.8980 (tp-100) REVERT: b2 292 MET cc_start: 0.9406 (mmm) cc_final: 0.9054 (mpp) REVERT: b2 333 LEU cc_start: 0.9448 (pp) cc_final: 0.9148 (pp) REVERT: b2 334 MET cc_start: 0.8265 (tpp) cc_final: 0.8056 (tpp) REVERT: b2 366 LEU cc_start: 0.9700 (OUTLIER) cc_final: 0.9498 (mm) REVERT: b2 372 GLN cc_start: 0.9476 (mt0) cc_final: 0.8874 (mt0) REVERT: b2 416 LEU cc_start: 0.9614 (OUTLIER) cc_final: 0.9251 (mm) REVERT: b2 466 MET cc_start: 0.9087 (ppp) cc_final: 0.8780 (ppp) REVERT: f3 103 LEU cc_start: 0.9751 (OUTLIER) cc_final: 0.9317 (tm) REVERT: W3 3 ARG cc_start: 0.8990 (mmp80) cc_final: 0.8732 (mmp80) REVERT: W3 18 MET cc_start: 0.9326 (tpp) cc_final: 0.8821 (mmm) REVERT: W3 50 LEU cc_start: 0.9675 (pt) cc_final: 0.9455 (pt) REVERT: W3 67 TYR cc_start: 0.8654 (p90) cc_final: 0.8351 (p90) REVERT: w3 31 ARG cc_start: 0.8877 (OUTLIER) cc_final: 0.8505 (ptt90) REVERT: U3 84 MET cc_start: 0.8834 (ttm) cc_final: 0.7840 (ttm) REVERT: U3 100 ASP cc_start: 0.9570 (OUTLIER) cc_final: 0.9312 (p0) REVERT: U3 134 MET cc_start: 0.9035 (pmm) cc_final: 0.8831 (pmm) REVERT: B3 78 GLN cc_start: 0.9303 (mt0) cc_final: 0.9027 (mt0) REVERT: B3 244 GLN cc_start: 0.9102 (tt0) cc_final: 0.8769 (tm-30) REVERT: B3 252 TYR cc_start: 0.8666 (t80) cc_final: 0.7868 (t80) REVERT: B3 278 TYR cc_start: 0.9378 (m-80) cc_final: 0.9157 (m-10) REVERT: B3 334 MET cc_start: 0.9147 (mmm) cc_final: 0.8753 (mmm) REVERT: B3 397 MET cc_start: 0.8805 (mmm) cc_final: 0.8402 (mmm) REVERT: B3 462 GLN cc_start: 0.9634 (mt0) cc_final: 0.9384 (mt0) REVERT: B3 463 GLU cc_start: 0.9092 (mt-10) cc_final: 0.8757 (mm-30) REVERT: b3 126 ILE cc_start: 0.8753 (OUTLIER) cc_final: 0.8012 (mm) REVERT: b3 181 ASN cc_start: 0.9354 (m-40) cc_final: 0.9094 (t0) REVERT: b3 238 GLU cc_start: 0.8737 (tm-30) cc_final: 0.8511 (tm-30) REVERT: b3 252 TYR cc_start: 0.9097 (OUTLIER) cc_final: 0.8445 (m-80) REVERT: b3 255 MET cc_start: 0.9358 (mpp) cc_final: 0.9078 (mpp) REVERT: b3 258 MET cc_start: 0.9035 (ppp) cc_final: 0.8682 (tmm) REVERT: b3 285 GLU cc_start: 0.8170 (tp30) cc_final: 0.7749 (tp30) REVERT: b3 342 GLN cc_start: 0.9403 (mm110) cc_final: 0.8780 (mm-40) REVERT: b3 380 MET cc_start: 0.8219 (tpp) cc_final: 0.7898 (tpp) REVERT: b3 411 MET cc_start: 0.9341 (mmm) cc_final: 0.8903 (mmp) REVERT: f4 23 MET cc_start: 0.9361 (mmt) cc_final: 0.8998 (mmt) REVERT: W4 25 THR cc_start: 0.9525 (OUTLIER) cc_final: 0.9301 (t) REVERT: W4 49 GLU cc_start: 0.8740 (OUTLIER) cc_final: 0.8479 (pm20) REVERT: W4 53 GLN cc_start: 0.9282 (tm-30) cc_final: 0.9023 (tm-30) REVERT: w4 51 GLU cc_start: 0.9421 (pt0) cc_final: 0.9168 (pt0) REVERT: w4 66 PHE cc_start: 0.8881 (m-80) cc_final: 0.8481 (m-80) REVERT: U4 39 PHE cc_start: 0.7693 (OUTLIER) cc_final: 0.7256 (t80) REVERT: U4 59 ASP cc_start: 0.8308 (OUTLIER) cc_final: 0.7787 (p0) REVERT: U4 105 MET cc_start: 0.9485 (tmm) cc_final: 0.8990 (tmm) REVERT: U4 117 ASP cc_start: 0.9068 (OUTLIER) cc_final: 0.8848 (p0) REVERT: U4 134 MET cc_start: 0.8986 (pmm) cc_final: 0.8682 (pmm) REVERT: B4 122 ASP cc_start: 0.7716 (t0) cc_final: 0.7365 (t0) REVERT: B4 127 ASP cc_start: 0.8062 (OUTLIER) cc_final: 0.7250 (p0) REVERT: B4 137 MET cc_start: 0.9231 (mtp) cc_final: 0.8932 (mtt) REVERT: B4 181 ASN cc_start: 0.8881 (t0) cc_final: 0.8545 (t0) REVERT: B4 292 MET cc_start: 0.9410 (OUTLIER) cc_final: 0.9057 (mpp) REVERT: B4 342 GLN cc_start: 0.9326 (mm110) cc_final: 0.8551 (mm-40) REVERT: B4 349 ASN cc_start: 0.8821 (t0) cc_final: 0.8598 (t0) REVERT: B4 355 GLU cc_start: 0.9202 (mt-10) cc_final: 0.8792 (mt-10) REVERT: B4 447 TRP cc_start: 0.8818 (m100) cc_final: 0.8410 (m100) REVERT: b4 144 MET cc_start: 0.9207 (mtm) cc_final: 0.8960 (ptp) REVERT: b4 211 TYR cc_start: 0.8457 (t80) cc_final: 0.8248 (t80) REVERT: b4 230 ARG cc_start: 0.9095 (ttp-110) cc_final: 0.8574 (ptm160) REVERT: b4 252 TYR cc_start: 0.8885 (OUTLIER) cc_final: 0.8038 (t80) REVERT: b4 397 MET cc_start: 0.8598 (mmm) cc_final: 0.8295 (mmm) REVERT: b4 411 MET cc_start: 0.9468 (mmm) cc_final: 0.8904 (mmm) REVERT: b4 453 MET cc_start: 0.8683 (OUTLIER) cc_final: 0.8421 (tmm) REVERT: b4 459 LYS cc_start: 0.9277 (mtmm) cc_final: 0.8847 (pttp) REVERT: b4 476 GLU cc_start: 0.9361 (tp30) cc_final: 0.9145 (tp30) REVERT: f5 86 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8860 (tm-30) REVERT: W5 51 GLU cc_start: 0.9535 (tp30) cc_final: 0.9281 (tp30) REVERT: W5 56 MET cc_start: 0.6852 (tmm) cc_final: 0.6486 (tmm) REVERT: W5 66 PHE cc_start: 0.9395 (m-80) cc_final: 0.8960 (m-80) REVERT: w5 18 MET cc_start: 0.9539 (mmm) cc_final: 0.9085 (mmm) REVERT: w5 56 MET cc_start: 0.8915 (tmm) cc_final: 0.8295 (tmm) REVERT: U5 4 MET cc_start: 0.6366 (OUTLIER) cc_final: 0.6062 (pmt) REVERT: U5 39 PHE cc_start: 0.8065 (OUTLIER) cc_final: 0.6574 (m-80) REVERT: U5 113 ARG cc_start: 0.8224 (ptm-80) cc_final: 0.7936 (ptm-80) REVERT: B5 136 MET cc_start: 0.9403 (mtp) cc_final: 0.8918 (mtp) REVERT: B5 137 MET cc_start: 0.9337 (mmm) cc_final: 0.8948 (mmm) REVERT: B5 150 GLU cc_start: 0.7794 (pm20) cc_final: 0.7255 (pm20) REVERT: B5 171 MET cc_start: 0.9165 (mpp) cc_final: 0.8861 (mmm) REVERT: B5 252 TYR cc_start: 0.8867 (m-80) cc_final: 0.7799 (m-80) REVERT: B5 257 GLN cc_start: 0.9628 (OUTLIER) cc_final: 0.9277 (mm-40) REVERT: B5 285 GLU cc_start: 0.9130 (tp30) cc_final: 0.8838 (tp30) REVERT: B5 377 TYR cc_start: 0.8641 (m-80) cc_final: 0.8436 (m-10) REVERT: B5 423 ARG cc_start: 0.9259 (mtm-85) cc_final: 0.8912 (mmm-85) REVERT: B5 430 LYS cc_start: 0.8919 (OUTLIER) cc_final: 0.8711 (tptp) REVERT: B5 477 LYS cc_start: 0.9684 (mmmm) cc_final: 0.9473 (mmmm) REVERT: b5 134 PHE cc_start: 0.9039 (t80) cc_final: 0.8753 (t80) REVERT: b5 136 MET cc_start: 0.9185 (OUTLIER) cc_final: 0.8299 (pmm) REVERT: b5 137 MET cc_start: 0.9448 (tpp) cc_final: 0.9207 (tpp) REVERT: b5 194 GLN cc_start: 0.9210 (OUTLIER) cc_final: 0.8955 (tp-100) REVERT: b5 215 MET cc_start: 0.5961 (ppp) cc_final: 0.5185 (ppp) REVERT: b5 277 MET cc_start: 0.8838 (tpp) cc_final: 0.8528 (tpp) REVERT: b5 430 LYS cc_start: 0.8935 (OUTLIER) cc_final: 0.8655 (tptp) REVERT: b5 498 MET cc_start: 0.9368 (OUTLIER) cc_final: 0.9050 (ptt) REVERT: v 75 LYS cc_start: 0.9392 (OUTLIER) cc_final: 0.9179 (mtmm) REVERT: v 87 MET cc_start: 0.8387 (mmm) cc_final: 0.7378 (mmm) REVERT: V1 8 MET cc_start: 0.9169 (tpp) cc_final: 0.8781 (tpp) REVERT: V2 8 MET cc_start: 0.9202 (mmm) cc_final: 0.8811 (mmm) REVERT: V2 135 GLU cc_start: 0.9289 (mm-30) cc_final: 0.8956 (mm-30) REVERT: V2 151 MET cc_start: 0.8338 (tmm) cc_final: 0.8099 (tmm) REVERT: v2 53 GLU cc_start: 0.8247 (tm-30) cc_final: 0.8036 (tm-30) REVERT: v2 59 TYR cc_start: 0.9139 (m-80) cc_final: 0.8680 (m-80) REVERT: o 64 ASP cc_start: 0.8020 (t0) cc_final: 0.7727 (t0) REVERT: o 87 MET cc_start: 0.9045 (mmt) cc_final: 0.8656 (mmt) REVERT: o 212 MET cc_start: 0.4716 (tmm) cc_final: 0.4425 (tmm) REVERT: O1 8 MET cc_start: 0.9419 (mmm) cc_final: 0.9052 (mmm) REVERT: O1 87 MET cc_start: 0.8885 (mmm) cc_final: 0.8275 (mmm) REVERT: O1 151 MET cc_start: 0.7732 (pmm) cc_final: 0.7022 (pmm) REVERT: o1 8 MET cc_start: 0.8639 (mmm) cc_final: 0.8384 (mmm) REVERT: o1 151 MET cc_start: 0.9499 (tpp) cc_final: 0.8964 (tpp) REVERT: o1 164 MET cc_start: 0.7723 (mmm) cc_final: 0.7491 (mmm) REVERT: O2 87 MET cc_start: 0.8103 (mmp) cc_final: 0.7331 (mmt) REVERT: O2 148 ARG cc_start: 0.9503 (OUTLIER) cc_final: 0.8829 (tmm-80) REVERT: O2 151 MET cc_start: 0.8040 (tmt) cc_final: 0.7787 (tmt) REVERT: O2 173 VAL cc_start: 0.1152 (OUTLIER) cc_final: 0.0880 (m) REVERT: o2 8 MET cc_start: 0.9412 (mmm) cc_final: 0.9030 (mmm) REVERT: o2 96 LEU cc_start: 0.9688 (OUTLIER) cc_final: 0.9391 (tt) REVERT: o2 195 PHE cc_start: 0.7841 (p90) cc_final: 0.7516 (p90) REVERT: o2 234 GLU cc_start: 0.9071 (mp0) cc_final: 0.8805 (mp0) REVERT: p 87 MET cc_start: 0.6407 (mmm) cc_final: 0.6089 (mmm) REVERT: P1 49 GLU cc_start: 0.8650 (OUTLIER) cc_final: 0.8339 (tm-30) REVERT: P1 87 MET cc_start: 0.7816 (tpp) cc_final: 0.7599 (tpp) REVERT: P1 196 ARG cc_start: 0.6874 (OUTLIER) cc_final: 0.6352 (ptp90) REVERT: p1 8 MET cc_start: 0.9242 (mmm) cc_final: 0.8963 (mmm) REVERT: p1 151 MET cc_start: 0.9010 (pmm) cc_final: 0.8600 (pmm) REVERT: p1 164 MET cc_start: 0.7717 (tpp) cc_final: 0.7466 (tpp) REVERT: p1 195 PHE cc_start: 0.5428 (OUTLIER) cc_final: 0.4362 (p90) REVERT: P2 17 LEU cc_start: 0.9564 (tm) cc_final: 0.9126 (tm) REVERT: P2 94 GLN cc_start: 0.9577 (OUTLIER) cc_final: 0.9305 (mp10) REVERT: p2 8 MET cc_start: 0.9598 (mmt) cc_final: 0.9339 (mmp) REVERT: q 87 MET cc_start: 0.7537 (OUTLIER) cc_final: 0.7161 (ppp) REVERT: Q1 87 MET cc_start: 0.5728 (tpp) cc_final: 0.5419 (tpp) REVERT: q1 55 TYR cc_start: 0.9352 (p90) cc_final: 0.8928 (p90) REVERT: Q2 164 MET cc_start: 0.1683 (tmt) cc_final: 0.1014 (tmt) REVERT: q2 97 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8863 (pp) REVERT: q2 164 MET cc_start: 0.1815 (tmm) cc_final: 0.1571 (tmm) REVERT: r 192 ASP cc_start: -0.2079 (OUTLIER) cc_final: -0.2794 (t70) REVERT: r1 164 MET cc_start: 0.1522 (ppp) cc_final: -0.1594 (mtt) REVERT: R2 8 MET cc_start: 0.8084 (tmm) cc_final: 0.7841 (tmm) REVERT: r2 87 MET cc_start: 0.6235 (pmm) cc_final: 0.5977 (pmm) outliers start: 763 outliers final: 476 residues processed: 1925 average time/residue: 0.9508 time to fit residues: 3264.2405 Evaluate side-chains 1754 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 1220 time to evaluate : 9.479 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 123 CYS Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 265 GLN Chi-restraints excluded: chain B residue 273 ILE Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 376 ASN Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 102 GLU Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 148 ARG Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 52 THR Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 138 THR Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain V residue 243 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 39 SER Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 68 VAL Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 262 ASP Chi-restraints excluded: chain b residue 287 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 466 MET Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 42 VAL Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 81 LEU Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 17 LEU Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain B1 residue 487 GLN Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 54 THR Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 255 MET Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 359 LEU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 48 ASN Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 27 GLN Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 57 THR Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 26 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 273 ILE Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 55 ARG Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 111 VAL Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 366 LEU Chi-restraints excluded: chain b2 residue 384 THR Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 43 LEU Chi-restraints excluded: chain W3 residue 52 VAL Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 42 ASP Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain w3 residue 68 VAL Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 69 VAL Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 179 ASN Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 215 MET Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 156 THR Chi-restraints excluded: chain b3 residue 171 MET Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 339 LEU Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 16 ASP Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 14 LEU Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 25 THR Chi-restraints excluded: chain W4 residue 49 GLU Chi-restraints excluded: chain w4 residue 7 LEU Chi-restraints excluded: chain w4 residue 50 LEU Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 39 PHE Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 110 TYR Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 167 THR Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 261 LEU Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 31 PHE Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 446 ASP Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 14 LEU Chi-restraints excluded: chain w5 residue 17 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 57 THR Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain U5 residue 122 SER Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 45 VAL Chi-restraints excluded: chain B5 residue 79 ASP Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 274 VAL Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 430 LYS Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 156 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 430 LYS Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 75 LYS Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 51 THR Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 16 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 62 ASP Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 215 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 208 SER Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 132 THR Chi-restraints excluded: chain v2 residue 145 ASN Chi-restraints excluded: chain v2 residue 181 LEU Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain O1 residue 10 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 96 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 72 GLN Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 8 MET Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 59 TYR Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain P1 residue 173 VAL Chi-restraints excluded: chain P1 residue 196 ARG Chi-restraints excluded: chain p1 residue 15 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 67 TRP Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 159 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 209 VAL Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 94 GLN Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain P2 residue 226 ILE Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain q residue 228 VAL Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 97 LEU Chi-restraints excluded: chain q2 residue 124 VAL Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 191 THR Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain R1 residue 67 TRP Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 166 VAL Chi-restraints excluded: chain R1 residue 225 ASN Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 1365 optimal weight: 7.9990 chunk 1038 optimal weight: 7.9990 chunk 717 optimal weight: 4.9990 chunk 152 optimal weight: 0.0570 chunk 659 optimal weight: 0.0370 chunk 927 optimal weight: 10.0000 chunk 1386 optimal weight: 40.0000 chunk 1468 optimal weight: 6.9990 chunk 724 optimal weight: 20.0000 chunk 1314 optimal weight: 3.9990 chunk 395 optimal weight: 5.9990 overall best weight: 3.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 52 ASN ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 145 HIS ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 177 GLN ** P 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 101 ASN ** w 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 356 GLN ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2 148 ASN B2 349 ASN b2 266 ASN ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b2 349 ASN ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 53 GLN B4 34 GLN ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 75 GLN ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 356 GLN b5 379 GLN ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v2 145 ASN ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 0.1461 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 1.001 122960 Z= 0.490 Angle : 0.645 35.403 167833 Z= 0.334 Chirality : 0.043 0.318 18700 Planarity : 0.005 0.112 21226 Dihedral : 13.909 89.108 19186 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 22.05 Ramachandran Plot: Outliers : 0.39 % Allowed : 9.27 % Favored : 90.34 % Rotamer: Outliers : 6.15 % Allowed : 19.63 % Favored : 74.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.34 (0.07), residues: 15096 helix: 0.78 (0.08), residues: 3720 sheet: -0.67 (0.08), residues: 4266 loop : -1.97 (0.07), residues: 7110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRPb4 219 HIS 0.005 0.001 HISb3 332 PHE 0.029 0.001 PHEU1 39 TYR 0.043 0.001 TYRO2 59 ARG 0.013 0.000 ARGQ1 148 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2054 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 750 poor density : 1304 time to evaluate : 9.595 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 140 GLU cc_start: 0.8823 (tp30) cc_final: 0.8516 (tp30) REVERT: B 144 MET cc_start: 0.9136 (mmt) cc_final: 0.8861 (mmt) REVERT: B 340 ASN cc_start: 0.8578 (p0) cc_final: 0.8224 (p0) REVERT: B 342 GLN cc_start: 0.8680 (mp10) cc_final: 0.8107 (mp10) REVERT: B 355 GLU cc_start: 0.9026 (pt0) cc_final: 0.8638 (pt0) REVERT: B 377 TYR cc_start: 0.8754 (m-80) cc_final: 0.8032 (m-10) REVERT: B 380 MET cc_start: 0.8175 (OUTLIER) cc_final: 0.7609 (mtm) REVERT: B 396 PHE cc_start: 0.9504 (m-80) cc_final: 0.9189 (m-10) REVERT: B 397 MET cc_start: 0.9178 (mmm) cc_final: 0.8859 (mmm) REVERT: B 463 GLU cc_start: 0.9216 (mt-10) cc_final: 0.8976 (mt-10) REVERT: O 102 GLU cc_start: 0.9359 (OUTLIER) cc_final: 0.9107 (pp20) REVERT: O 155 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.6676 (ptp-170) REVERT: P 87 MET cc_start: 0.8063 (mmm) cc_final: 0.7830 (mmm) REVERT: Q 55 TYR cc_start: 0.8694 (t80) cc_final: 0.8461 (t80) REVERT: R 225 ASN cc_start: -0.1639 (OUTLIER) cc_final: -0.2002 (p0) REVERT: U 10 ARG cc_start: 0.9308 (OUTLIER) cc_final: 0.8907 (ptp90) REVERT: U 101 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9247 (tp) REVERT: V 8 MET cc_start: 0.9177 (tpp) cc_final: 0.8843 (tpp) REVERT: V 87 MET cc_start: 0.8858 (OUTLIER) cc_final: 0.8342 (mmp) REVERT: V 151 MET cc_start: 0.9308 (mmm) cc_final: 0.8892 (mmm) REVERT: V 243 VAL cc_start: 0.7845 (OUTLIER) cc_final: 0.7632 (p) REVERT: W 27 GLN cc_start: 0.9080 (tm-30) cc_final: 0.8603 (tm-30) REVERT: W 34 GLU cc_start: 0.7923 (mp0) cc_final: 0.7465 (mp0) REVERT: W 56 MET cc_start: 0.8556 (tmm) cc_final: 0.8151 (tmm) REVERT: W 59 ARG cc_start: 0.9180 (mmm160) cc_final: 0.8871 (mmm160) REVERT: f 105 LEU cc_start: 0.9300 (mt) cc_final: 0.9096 (tp) REVERT: w 44 LYS cc_start: 0.9652 (mtmm) cc_final: 0.9385 (mtmm) REVERT: w 49 GLU cc_start: 0.9162 (pp20) cc_final: 0.8785 (pp20) REVERT: w 53 GLN cc_start: 0.9259 (tt0) cc_final: 0.8457 (pt0) REVERT: b 49 LEU cc_start: 0.9692 (OUTLIER) cc_final: 0.9438 (tm) REVERT: b 144 MET cc_start: 0.9114 (tpp) cc_final: 0.8890 (tpp) REVERT: b 268 GLN cc_start: 0.9348 (tp-100) cc_final: 0.8925 (tp-100) REVERT: b 271 SER cc_start: 0.9341 (p) cc_final: 0.8965 (p) REVERT: b 293 ASP cc_start: 0.8637 (OUTLIER) cc_final: 0.8262 (m-30) REVERT: b 397 MET cc_start: 0.8745 (mmm) cc_final: 0.8442 (mmp) REVERT: b 411 MET cc_start: 0.9249 (mmp) cc_final: 0.9015 (mmp) REVERT: b 416 LEU cc_start: 0.9637 (mt) cc_final: 0.9207 (mt) REVERT: b 466 MET cc_start: 0.9627 (ttp) cc_final: 0.9092 (ttp) REVERT: b 476 GLU cc_start: 0.9237 (OUTLIER) cc_final: 0.8916 (pp20) REVERT: b 477 LYS cc_start: 0.9718 (mmmt) cc_final: 0.9490 (mmmt) REVERT: b 481 LYS cc_start: 0.9633 (tptt) cc_final: 0.9353 (tptt) REVERT: b 484 ASP cc_start: 0.8688 (t0) cc_final: 0.8440 (t70) REVERT: f1 4 PHE cc_start: 0.7427 (OUTLIER) cc_final: 0.7206 (p90) REVERT: f1 54 GLN cc_start: 0.8050 (mp10) cc_final: 0.7382 (mm-40) REVERT: f1 102 HIS cc_start: 0.8956 (OUTLIER) cc_final: 0.8597 (m-70) REVERT: W1 18 MET cc_start: 0.9227 (mmm) cc_final: 0.8816 (mmm) REVERT: w1 3 ARG cc_start: 0.9431 (mmm-85) cc_final: 0.9075 (mmp80) REVERT: w1 45 LYS cc_start: 0.9277 (ptpp) cc_final: 0.9041 (ptpp) REVERT: w1 59 ARG cc_start: 0.9373 (mmm-85) cc_final: 0.9126 (mmm-85) REVERT: U1 134 MET cc_start: 0.8557 (pmm) cc_final: 0.8288 (pmm) REVERT: B1 24 TYR cc_start: 0.8571 (m-80) cc_final: 0.8371 (m-80) REVERT: B1 129 GLU cc_start: 0.8793 (pm20) cc_final: 0.8502 (pm20) REVERT: B1 204 TYR cc_start: 0.8740 (m-80) cc_final: 0.8495 (m-80) REVERT: B1 211 TYR cc_start: 0.8741 (t80) cc_final: 0.8495 (t80) REVERT: B1 277 MET cc_start: 0.8615 (OUTLIER) cc_final: 0.8170 (ppp) REVERT: B1 325 LEU cc_start: 0.9719 (OUTLIER) cc_final: 0.9464 (mm) REVERT: B1 380 MET cc_start: 0.8884 (tpp) cc_final: 0.8452 (tpp) REVERT: B1 487 GLN cc_start: 0.9456 (OUTLIER) cc_final: 0.9031 (mp10) REVERT: b1 61 ASP cc_start: 0.8538 (t0) cc_final: 0.8161 (m-30) REVERT: b1 136 MET cc_start: 0.9083 (mtp) cc_final: 0.8797 (mtp) REVERT: b1 137 MET cc_start: 0.8902 (mmm) cc_final: 0.8628 (mmm) REVERT: b1 241 GLU cc_start: 0.8161 (OUTLIER) cc_final: 0.7678 (pm20) REVERT: b1 252 TYR cc_start: 0.9061 (OUTLIER) cc_final: 0.8852 (m-80) REVERT: b1 356 GLN cc_start: 0.9149 (OUTLIER) cc_final: 0.8694 (mm-40) REVERT: f2 4 PHE cc_start: 0.8650 (OUTLIER) cc_final: 0.8345 (m-80) REVERT: f2 17 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8677 (mm-30) REVERT: f2 82 THR cc_start: 0.9256 (OUTLIER) cc_final: 0.9036 (t) REVERT: W2 7 LEU cc_start: 0.9673 (OUTLIER) cc_final: 0.9397 (mm) REVERT: W2 27 GLN cc_start: 0.8414 (OUTLIER) cc_final: 0.8173 (tm-30) REVERT: W2 44 LYS cc_start: 0.9581 (mtmp) cc_final: 0.9280 (mtmm) REVERT: W2 56 MET cc_start: 0.8213 (tmm) cc_final: 0.7979 (tmm) REVERT: w2 67 TYR cc_start: 0.8924 (p90) cc_final: 0.8707 (p90) REVERT: U2 64 GLU cc_start: 0.8603 (mp0) cc_final: 0.8143 (mp0) REVERT: U2 74 GLN cc_start: 0.9477 (OUTLIER) cc_final: 0.9179 (pm20) REVERT: U2 84 MET cc_start: 0.9317 (tpp) cc_final: 0.8954 (tpp) REVERT: B2 78 GLN cc_start: 0.9534 (mt0) cc_final: 0.9216 (mt0) REVERT: B2 268 GLN cc_start: 0.9213 (tp-100) cc_final: 0.8932 (tp-100) REVERT: B2 271 SER cc_start: 0.9041 (p) cc_final: 0.8678 (p) REVERT: B2 277 MET cc_start: 0.9413 (tmm) cc_final: 0.8933 (tmm) REVERT: B2 356 GLN cc_start: 0.9179 (mt0) cc_final: 0.8653 (mt0) REVERT: B2 371 GLU cc_start: 0.8940 (pm20) cc_final: 0.8657 (pm20) REVERT: B2 459 LYS cc_start: 0.9588 (mmtp) cc_final: 0.9366 (mmtp) REVERT: b2 62 ASP cc_start: 0.9464 (t0) cc_final: 0.9201 (t0) REVERT: b2 122 ASP cc_start: 0.8740 (t0) cc_final: 0.8384 (t0) REVERT: b2 144 MET cc_start: 0.8439 (tpp) cc_final: 0.8154 (tpp) REVERT: b2 268 GLN cc_start: 0.9310 (tp-100) cc_final: 0.8987 (tp-100) REVERT: b2 292 MET cc_start: 0.9419 (mmm) cc_final: 0.9053 (mpp) REVERT: b2 296 LEU cc_start: 0.9687 (OUTLIER) cc_final: 0.9476 (mm) REVERT: b2 333 LEU cc_start: 0.9444 (pp) cc_final: 0.9153 (pp) REVERT: b2 334 MET cc_start: 0.8271 (tpp) cc_final: 0.8035 (tpp) REVERT: b2 366 LEU cc_start: 0.9696 (OUTLIER) cc_final: 0.9485 (mm) REVERT: b2 372 GLN cc_start: 0.9463 (mt0) cc_final: 0.8843 (mt0) REVERT: b2 405 SER cc_start: 0.9728 (t) cc_final: 0.9514 (p) REVERT: b2 416 LEU cc_start: 0.9631 (OUTLIER) cc_final: 0.9233 (mm) REVERT: b2 466 MET cc_start: 0.9089 (ppp) cc_final: 0.8726 (ppp) REVERT: f3 4 PHE cc_start: 0.7377 (OUTLIER) cc_final: 0.6747 (p90) REVERT: f3 16 ASP cc_start: 0.8880 (t0) cc_final: 0.8410 (t0) REVERT: f3 103 LEU cc_start: 0.9755 (OUTLIER) cc_final: 0.9328 (tm) REVERT: W3 3 ARG cc_start: 0.9011 (mmp80) cc_final: 0.8670 (mmp80) REVERT: W3 18 MET cc_start: 0.9295 (tpp) cc_final: 0.8782 (mmm) REVERT: W3 50 LEU cc_start: 0.9646 (OUTLIER) cc_final: 0.9438 (pt) REVERT: W3 67 TYR cc_start: 0.8628 (p90) cc_final: 0.8304 (p90) REVERT: w3 31 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8477 (ptt90) REVERT: U3 84 MET cc_start: 0.8888 (ttm) cc_final: 0.7900 (ttm) REVERT: U3 110 TYR cc_start: 0.8135 (t80) cc_final: 0.6350 (t80) REVERT: U3 134 MET cc_start: 0.9052 (pmm) cc_final: 0.8825 (pmm) REVERT: B3 78 GLN cc_start: 0.9332 (mt0) cc_final: 0.9035 (mt0) REVERT: B3 244 GLN cc_start: 0.9053 (tt0) cc_final: 0.8764 (tm-30) REVERT: B3 252 TYR cc_start: 0.8717 (t80) cc_final: 0.7862 (t80) REVERT: B3 278 TYR cc_start: 0.9395 (m-80) cc_final: 0.9134 (m-10) REVERT: B3 334 MET cc_start: 0.9046 (mmm) cc_final: 0.8786 (mmm) REVERT: B3 337 ASP cc_start: 0.9101 (OUTLIER) cc_final: 0.8814 (p0) REVERT: B3 397 MET cc_start: 0.8838 (mmm) cc_final: 0.8409 (mmm) REVERT: B3 411 MET cc_start: 0.9508 (mtp) cc_final: 0.9220 (mtp) REVERT: B3 462 GLN cc_start: 0.9613 (mt0) cc_final: 0.9365 (mt0) REVERT: B3 463 GLU cc_start: 0.9073 (mt-10) cc_final: 0.8716 (mm-30) REVERT: b3 126 ILE cc_start: 0.8613 (OUTLIER) cc_final: 0.8006 (mp) REVERT: b3 181 ASN cc_start: 0.9364 (m-40) cc_final: 0.9100 (t0) REVERT: b3 252 TYR cc_start: 0.9057 (OUTLIER) cc_final: 0.8468 (m-80) REVERT: b3 285 GLU cc_start: 0.8189 (tp30) cc_final: 0.7866 (tp30) REVERT: b3 334 MET cc_start: 0.9335 (tpp) cc_final: 0.8628 (tpp) REVERT: b3 342 GLN cc_start: 0.9413 (mm110) cc_final: 0.8815 (mm-40) REVERT: b3 380 MET cc_start: 0.8209 (tpp) cc_final: 0.7889 (tpp) REVERT: b3 411 MET cc_start: 0.9327 (mmm) cc_final: 0.8900 (mmp) REVERT: b3 476 GLU cc_start: 0.9366 (tp30) cc_final: 0.9146 (tp30) REVERT: f4 23 MET cc_start: 0.9365 (mmt) cc_final: 0.8975 (mmt) REVERT: W4 18 MET cc_start: 0.9258 (tpt) cc_final: 0.8911 (tpt) REVERT: W4 25 THR cc_start: 0.9525 (OUTLIER) cc_final: 0.9215 (t) REVERT: W4 49 GLU cc_start: 0.8741 (OUTLIER) cc_final: 0.8422 (pm20) REVERT: w4 51 GLU cc_start: 0.9411 (pt0) cc_final: 0.9163 (pt0) REVERT: w4 66 PHE cc_start: 0.8854 (m-80) cc_final: 0.8471 (m-80) REVERT: U4 39 PHE cc_start: 0.7762 (OUTLIER) cc_final: 0.7398 (t80) REVERT: U4 59 ASP cc_start: 0.8348 (OUTLIER) cc_final: 0.7806 (p0) REVERT: U4 105 MET cc_start: 0.9427 (tmm) cc_final: 0.8931 (tmm) REVERT: U4 117 ASP cc_start: 0.9061 (OUTLIER) cc_final: 0.8832 (p0) REVERT: U4 134 MET cc_start: 0.8990 (pmm) cc_final: 0.8721 (pmm) REVERT: B4 122 ASP cc_start: 0.7775 (t0) cc_final: 0.7392 (t0) REVERT: B4 127 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7229 (p0) REVERT: B4 137 MET cc_start: 0.9200 (mtp) cc_final: 0.8894 (mtt) REVERT: B4 181 ASN cc_start: 0.8907 (t0) cc_final: 0.8566 (t0) REVERT: B4 292 MET cc_start: 0.9425 (OUTLIER) cc_final: 0.9094 (mpp) REVERT: B4 342 GLN cc_start: 0.9326 (mm110) cc_final: 0.8547 (mm-40) REVERT: B4 349 ASN cc_start: 0.8794 (t0) cc_final: 0.8558 (t0) REVERT: B4 355 GLU cc_start: 0.9246 (mt-10) cc_final: 0.8696 (mt-10) REVERT: B4 447 TRP cc_start: 0.8820 (m100) cc_final: 0.8404 (m100) REVERT: b4 75 GLN cc_start: 0.8988 (tp40) cc_final: 0.8726 (tp-100) REVERT: b4 144 MET cc_start: 0.9178 (mtm) cc_final: 0.8856 (ptp) REVERT: b4 230 ARG cc_start: 0.9094 (ttp-110) cc_final: 0.8634 (ptp-110) REVERT: b4 252 TYR cc_start: 0.8949 (OUTLIER) cc_final: 0.7934 (t80) REVERT: b4 255 MET cc_start: 0.9562 (pmm) cc_final: 0.9212 (pmm) REVERT: b4 397 MET cc_start: 0.8632 (mmm) cc_final: 0.8384 (mmm) REVERT: b4 411 MET cc_start: 0.9466 (mmm) cc_final: 0.9223 (mmm) REVERT: b4 453 MET cc_start: 0.8637 (OUTLIER) cc_final: 0.8393 (tmm) REVERT: b4 459 LYS cc_start: 0.9285 (mtmm) cc_final: 0.8862 (pttp) REVERT: b4 476 GLU cc_start: 0.9339 (tp30) cc_final: 0.9092 (tp30) REVERT: f5 86 GLU cc_start: 0.9031 (OUTLIER) cc_final: 0.8791 (tm-30) REVERT: W5 3 ARG cc_start: 0.9658 (mmp80) cc_final: 0.9377 (mmp80) REVERT: W5 51 GLU cc_start: 0.9538 (tp30) cc_final: 0.9259 (tp30) REVERT: W5 56 MET cc_start: 0.7037 (tmm) cc_final: 0.6507 (tmm) REVERT: W5 66 PHE cc_start: 0.9399 (m-80) cc_final: 0.8967 (m-80) REVERT: w5 18 MET cc_start: 0.9548 (mmm) cc_final: 0.9011 (mmm) REVERT: w5 25 THR cc_start: 0.9203 (OUTLIER) cc_final: 0.8733 (t) REVERT: w5 45 LYS cc_start: 0.9712 (ptpp) cc_final: 0.9370 (ptpp) REVERT: w5 56 MET cc_start: 0.8788 (tmm) cc_final: 0.8208 (tmm) REVERT: U5 4 MET cc_start: 0.6790 (OUTLIER) cc_final: 0.6442 (pmt) REVERT: U5 39 PHE cc_start: 0.8056 (OUTLIER) cc_final: 0.6566 (m-80) REVERT: U5 84 MET cc_start: 0.8697 (tmm) cc_final: 0.8421 (tmm) REVERT: U5 113 ARG cc_start: 0.8318 (ptm-80) cc_final: 0.7992 (ptm-80) REVERT: B5 136 MET cc_start: 0.9380 (mtp) cc_final: 0.8909 (mtp) REVERT: B5 137 MET cc_start: 0.9319 (mmm) cc_final: 0.8927 (mmm) REVERT: B5 171 MET cc_start: 0.9138 (OUTLIER) cc_final: 0.8827 (mmm) REVERT: B5 252 TYR cc_start: 0.8900 (m-80) cc_final: 0.7780 (m-80) REVERT: B5 257 GLN cc_start: 0.9642 (OUTLIER) cc_final: 0.9306 (mm-40) REVERT: B5 285 GLU cc_start: 0.9126 (tp30) cc_final: 0.8822 (tp30) REVERT: B5 377 TYR cc_start: 0.8751 (m-80) cc_final: 0.8401 (m-10) REVERT: B5 423 ARG cc_start: 0.9249 (mtm-85) cc_final: 0.8921 (mmm-85) REVERT: B5 430 LYS cc_start: 0.8913 (OUTLIER) cc_final: 0.8709 (tptp) REVERT: B5 477 LYS cc_start: 0.9680 (mmmm) cc_final: 0.9473 (mmmm) REVERT: b5 112 GLU cc_start: 0.9392 (pp20) cc_final: 0.9129 (pp20) REVERT: b5 134 PHE cc_start: 0.8970 (t80) cc_final: 0.8707 (t80) REVERT: b5 136 MET cc_start: 0.9194 (OUTLIER) cc_final: 0.8338 (pmm) REVERT: b5 137 MET cc_start: 0.9422 (tpp) cc_final: 0.9100 (tpp) REVERT: b5 194 GLN cc_start: 0.9187 (OUTLIER) cc_final: 0.8929 (tp-100) REVERT: b5 215 MET cc_start: 0.5840 (ppp) cc_final: 0.5050 (ppp) REVERT: b5 277 MET cc_start: 0.8818 (tpp) cc_final: 0.8523 (tpp) REVERT: b5 356 GLN cc_start: 0.9455 (OUTLIER) cc_final: 0.9059 (mm-40) REVERT: b5 498 MET cc_start: 0.9364 (OUTLIER) cc_final: 0.8969 (ptt) REVERT: v 212 MET cc_start: 0.6081 (tpt) cc_final: 0.5821 (tpt) REVERT: V2 8 MET cc_start: 0.9211 (mmm) cc_final: 0.8783 (mmm) REVERT: V2 135 GLU cc_start: 0.9251 (mm-30) cc_final: 0.8907 (mm-30) REVERT: V2 151 MET cc_start: 0.8345 (tmm) cc_final: 0.8138 (tmm) REVERT: v2 53 GLU cc_start: 0.8280 (tm-30) cc_final: 0.8080 (tm-30) REVERT: v2 59 TYR cc_start: 0.9172 (m-80) cc_final: 0.8715 (m-80) REVERT: o 64 ASP cc_start: 0.8011 (t0) cc_final: 0.7722 (t0) REVERT: o 87 MET cc_start: 0.9002 (mmt) cc_final: 0.8628 (mmt) REVERT: o 212 MET cc_start: 0.4766 (tmm) cc_final: 0.4449 (tmm) REVERT: O1 8 MET cc_start: 0.9414 (mmm) cc_final: 0.9049 (mmm) REVERT: O1 87 MET cc_start: 0.8759 (mmm) cc_final: 0.8161 (mmm) REVERT: O1 151 MET cc_start: 0.7816 (pmm) cc_final: 0.6996 (pmm) REVERT: o1 8 MET cc_start: 0.8721 (mmm) cc_final: 0.8443 (mmm) REVERT: o1 102 GLU cc_start: 0.8540 (OUTLIER) cc_final: 0.8159 (pp20) REVERT: o1 151 MET cc_start: 0.9509 (tpp) cc_final: 0.9019 (tpp) REVERT: o1 214 ILE cc_start: 0.7389 (OUTLIER) cc_final: 0.6779 (tp) REVERT: O2 87 MET cc_start: 0.8094 (mmp) cc_final: 0.7313 (mmt) REVERT: O2 148 ARG cc_start: 0.9497 (OUTLIER) cc_final: 0.8837 (tmm-80) REVERT: O2 173 VAL cc_start: 0.1062 (OUTLIER) cc_final: 0.0795 (m) REVERT: o2 8 MET cc_start: 0.9421 (mmm) cc_final: 0.9068 (mmm) REVERT: o2 195 PHE cc_start: 0.7858 (p90) cc_final: 0.7524 (p90) REVERT: o2 234 GLU cc_start: 0.9067 (mp0) cc_final: 0.8802 (mp0) REVERT: P1 49 GLU cc_start: 0.8679 (OUTLIER) cc_final: 0.8383 (tm-30) REVERT: P1 87 MET cc_start: 0.7827 (tpp) cc_final: 0.7594 (tpp) REVERT: P1 196 ARG cc_start: 0.6925 (OUTLIER) cc_final: 0.6645 (mtt180) REVERT: p1 151 MET cc_start: 0.9019 (pmm) cc_final: 0.8613 (pmm) REVERT: p1 164 MET cc_start: 0.7718 (tpp) cc_final: 0.7461 (tpp) REVERT: p1 195 PHE cc_start: 0.5467 (OUTLIER) cc_final: 0.4359 (p90) REVERT: P2 87 MET cc_start: 0.6798 (mmt) cc_final: 0.6144 (mmp) REVERT: P2 94 GLN cc_start: 0.9587 (OUTLIER) cc_final: 0.9373 (mp10) REVERT: p2 8 MET cc_start: 0.9563 (mmt) cc_final: 0.9363 (mmp) REVERT: q 87 MET cc_start: 0.7542 (OUTLIER) cc_final: 0.7167 (ppp) REVERT: q1 55 TYR cc_start: 0.9357 (p90) cc_final: 0.8941 (p90) REVERT: q1 96 LEU cc_start: 0.9562 (tp) cc_final: 0.9214 (pp) REVERT: Q2 164 MET cc_start: 0.1600 (tmt) cc_final: 0.0960 (tmt) REVERT: q2 164 MET cc_start: 0.1776 (tmm) cc_final: 0.1544 (tmm) REVERT: r 192 ASP cc_start: -0.2130 (OUTLIER) cc_final: -0.2789 (t70) REVERT: r1 164 MET cc_start: 0.1418 (ppp) cc_final: -0.1754 (mtt) REVERT: r1 212 MET cc_start: 0.5162 (tpp) cc_final: 0.3274 (ptp) REVERT: R2 8 MET cc_start: 0.8134 (tmm) cc_final: 0.7894 (tmm) REVERT: r2 87 MET cc_start: 0.6079 (pmm) cc_final: 0.5826 (pmm) outliers start: 750 outliers final: 525 residues processed: 1898 average time/residue: 0.9452 time to fit residues: 3201.9887 Evaluate side-chains 1841 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 589 poor density : 1252 time to evaluate : 9.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 52 ASN Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 123 CYS Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 265 GLN Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 61 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 93 GLN Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 68 THR Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 148 ARG Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain R residue 131 VAL Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 138 THR Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 165 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain V residue 243 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 79 ASP Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 39 SER Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 262 ASP Chi-restraints excluded: chain b residue 269 LEU Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 458 LEU Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 4 PHE Chi-restraints excluded: chain f1 residue 7 LEU Chi-restraints excluded: chain f1 residue 42 VAL Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 67 VAL Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 17 LEU Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 54 GLU Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 277 MET Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain B1 residue 487 GLN Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 54 THR Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 252 TYR Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 356 GLN Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 48 ASN Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 2 THR Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 18 MET Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 27 GLN Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 57 THR Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 26 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 178 SER Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 273 ILE Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 81 ILE Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 222 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 273 ILE Chi-restraints excluded: chain b2 residue 296 LEU Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 366 LEU Chi-restraints excluded: chain b2 residue 384 THR Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 105 LEU Chi-restraints excluded: chain W3 residue 14 LEU Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 50 LEU Chi-restraints excluded: chain W3 residue 52 VAL Chi-restraints excluded: chain W3 residue 68 VAL Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 42 ASP Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain w3 residue 68 VAL Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 69 VAL Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 61 ASP Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 116 LYS Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 337 ASP Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 341 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 156 THR Chi-restraints excluded: chain b3 residue 164 LEU Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 339 LEU Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 366 LEU Chi-restraints excluded: chain b3 residue 388 SER Chi-restraints excluded: chain b3 residue 414 CYS Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 16 ASP Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 25 THR Chi-restraints excluded: chain W4 residue 49 GLU Chi-restraints excluded: chain w4 residue 7 LEU Chi-restraints excluded: chain w4 residue 50 LEU Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 39 PHE Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 111 ASP Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 25 HIS Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 167 THR Chi-restraints excluded: chain B4 residue 224 ARG Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 261 LEU Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 358 LEU Chi-restraints excluded: chain B4 residue 425 VAL Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 31 PHE Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 122 ASP Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 172 VAL Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 287 ASP Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 25 THR Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 14 LEU Chi-restraints excluded: chain w5 residue 17 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 25 THR Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 57 THR Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 171 MET Chi-restraints excluded: chain B5 residue 181 ASN Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 207 SER Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 343 THR Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 413 LEU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 430 LYS Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 156 THR Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 356 GLN Chi-restraints excluded: chain b5 residue 366 LEU Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 190 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 35 ASP Chi-restraints excluded: chain v1 residue 62 ASP Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 154 ASP Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 206 THR Chi-restraints excluded: chain v1 residue 215 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 179 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 208 SER Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 84 LEU Chi-restraints excluded: chain v2 residue 132 THR Chi-restraints excluded: chain v2 residue 145 ASN Chi-restraints excluded: chain v2 residue 181 LEU Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 116 THR Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain O1 residue 10 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 49 GLU Chi-restraints excluded: chain o1 residue 50 LEU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 94 GLN Chi-restraints excluded: chain o1 residue 102 GLU Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain o1 residue 214 ILE Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 105 THR Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 174 VAL Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 8 MET Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 59 TYR Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain P1 residue 173 VAL Chi-restraints excluded: chain P1 residue 196 ARG Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 67 TRP Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 209 VAL Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 94 GLN Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain P2 residue 226 ILE Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain Q1 residue 46 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 217 ASN Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain Q1 residue 241 ILE Chi-restraints excluded: chain Q1 residue 242 THR Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 124 VAL Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 16 THR Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 166 VAL Chi-restraints excluded: chain R1 residue 180 THR Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 16 THR Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Chi-restraints excluded: chain r2 residue 226 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 1222 optimal weight: 7.9990 chunk 833 optimal weight: 9.9990 chunk 21 optimal weight: 5.9990 chunk 1093 optimal weight: 5.9990 chunk 605 optimal weight: 20.0000 chunk 1252 optimal weight: 20.0000 chunk 1014 optimal weight: 8.9990 chunk 1 optimal weight: 0.9980 chunk 749 optimal weight: 7.9990 chunk 1317 optimal weight: 3.9990 chunk 370 optimal weight: 10.0000 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W1 4 GLN ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b2 77 HIS ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w5 15 HIS ** B5 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B5 148 ASN ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 78 GLN ** b5 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v2 145 ASN ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 72 GLN ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 91 GLN ** R2 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.1584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 1.003 122960 Z= 0.517 Angle : 0.658 35.366 167833 Z= 0.343 Chirality : 0.043 0.266 18700 Planarity : 0.005 0.113 21226 Dihedral : 13.891 89.433 19156 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 24.10 Ramachandran Plot: Outliers : 0.37 % Allowed : 9.53 % Favored : 90.10 % Rotamer: Outliers : 6.56 % Allowed : 20.10 % Favored : 73.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.37 (0.07), residues: 15096 helix: 0.76 (0.08), residues: 3726 sheet: -0.71 (0.08), residues: 4254 loop : -1.97 (0.07), residues: 7116 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRPb4 219 HIS 0.006 0.001 HISb1 90 PHE 0.034 0.001 PHEB2 134 TYR 0.043 0.002 TYRO2 59 ARG 0.009 0.000 ARG w 60 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2073 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 800 poor density : 1273 time to evaluate : 9.618 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 140 GLU cc_start: 0.8823 (tp30) cc_final: 0.8521 (tp30) REVERT: B 144 MET cc_start: 0.9156 (mmt) cc_final: 0.8819 (mmt) REVERT: B 255 MET cc_start: 0.9217 (mmm) cc_final: 0.8877 (mmt) REVERT: B 340 ASN cc_start: 0.8619 (p0) cc_final: 0.8099 (p0) REVERT: B 342 GLN cc_start: 0.8668 (mp10) cc_final: 0.8092 (mp10) REVERT: B 355 GLU cc_start: 0.9020 (pt0) cc_final: 0.8662 (pt0) REVERT: B 377 TYR cc_start: 0.8798 (m-80) cc_final: 0.8058 (m-10) REVERT: B 380 MET cc_start: 0.8223 (OUTLIER) cc_final: 0.7638 (mtm) REVERT: B 396 PHE cc_start: 0.9512 (m-80) cc_final: 0.9192 (m-10) REVERT: B 397 MET cc_start: 0.9183 (mmm) cc_final: 0.8876 (mmm) REVERT: B 463 GLU cc_start: 0.9215 (mt-10) cc_final: 0.8975 (mt-10) REVERT: O 102 GLU cc_start: 0.9374 (OUTLIER) cc_final: 0.9111 (pp20) REVERT: O 155 ARG cc_start: 0.7761 (OUTLIER) cc_final: 0.6743 (ptp-170) REVERT: P 87 MET cc_start: 0.8068 (mmm) cc_final: 0.7853 (mmm) REVERT: Q 55 TYR cc_start: 0.8688 (t80) cc_final: 0.8443 (t80) REVERT: R 225 ASN cc_start: -0.1643 (OUTLIER) cc_final: -0.1992 (p0) REVERT: U 10 ARG cc_start: 0.9332 (OUTLIER) cc_final: 0.8950 (ptp90) REVERT: U 101 LEU cc_start: 0.9519 (OUTLIER) cc_final: 0.9241 (tt) REVERT: V 8 MET cc_start: 0.9221 (tpp) cc_final: 0.8925 (tpp) REVERT: V 87 MET cc_start: 0.8878 (OUTLIER) cc_final: 0.8449 (mmp) REVERT: V 151 MET cc_start: 0.9308 (mmm) cc_final: 0.8906 (mmm) REVERT: V 243 VAL cc_start: 0.7788 (OUTLIER) cc_final: 0.7585 (p) REVERT: W 27 GLN cc_start: 0.9110 (tm-30) cc_final: 0.8651 (tm-30) REVERT: W 32 ARG cc_start: 0.8611 (ptm160) cc_final: 0.8285 (ttp80) REVERT: W 34 GLU cc_start: 0.7902 (mp0) cc_final: 0.7216 (mp0) REVERT: W 56 MET cc_start: 0.8505 (tmm) cc_final: 0.8061 (tmm) REVERT: W 59 ARG cc_start: 0.9216 (mmm160) cc_final: 0.8834 (mmm160) REVERT: w 44 LYS cc_start: 0.9660 (mtmm) cc_final: 0.9394 (mtmm) REVERT: w 49 GLU cc_start: 0.9158 (pp20) cc_final: 0.8745 (pp20) REVERT: w 53 GLN cc_start: 0.9258 (tt0) cc_final: 0.8457 (pt0) REVERT: b 49 LEU cc_start: 0.9717 (OUTLIER) cc_final: 0.9479 (tm) REVERT: b 62 ASP cc_start: 0.9505 (t0) cc_final: 0.9270 (t0) REVERT: b 144 MET cc_start: 0.9138 (tpp) cc_final: 0.8903 (tpp) REVERT: b 268 GLN cc_start: 0.9352 (tp-100) cc_final: 0.8840 (tp-100) REVERT: b 277 MET cc_start: 0.9110 (tmm) cc_final: 0.8734 (tmm) REVERT: b 416 LEU cc_start: 0.9651 (mt) cc_final: 0.9214 (mt) REVERT: b 476 GLU cc_start: 0.9226 (OUTLIER) cc_final: 0.8859 (pp20) REVERT: b 477 LYS cc_start: 0.9719 (mmmt) cc_final: 0.9506 (mmmt) REVERT: b 484 ASP cc_start: 0.8721 (t0) cc_final: 0.8476 (t70) REVERT: f1 54 GLN cc_start: 0.7917 (mp10) cc_final: 0.7276 (mm-40) REVERT: f1 102 HIS cc_start: 0.9000 (OUTLIER) cc_final: 0.8652 (m-70) REVERT: W1 18 MET cc_start: 0.9233 (mmm) cc_final: 0.8825 (mmm) REVERT: W1 44 LYS cc_start: 0.9702 (mtpp) cc_final: 0.9400 (mtmm) REVERT: w1 45 LYS cc_start: 0.9275 (ptpp) cc_final: 0.9053 (ptpp) REVERT: w1 58 GLN cc_start: 0.8790 (OUTLIER) cc_final: 0.8490 (tm-30) REVERT: U1 39 PHE cc_start: 0.8670 (OUTLIER) cc_final: 0.8461 (t80) REVERT: U1 59 ASP cc_start: 0.9119 (OUTLIER) cc_final: 0.8900 (p0) REVERT: U1 134 MET cc_start: 0.8687 (pmm) cc_final: 0.8297 (pmm) REVERT: B1 204 TYR cc_start: 0.8759 (m-80) cc_final: 0.8469 (m-80) REVERT: B1 211 TYR cc_start: 0.8897 (t80) cc_final: 0.8597 (t80) REVERT: B1 257 GLN cc_start: 0.9444 (OUTLIER) cc_final: 0.8968 (mp10) REVERT: B1 277 MET cc_start: 0.8571 (OUTLIER) cc_final: 0.8069 (ppp) REVERT: B1 292 MET cc_start: 0.9497 (mpp) cc_final: 0.9147 (mpp) REVERT: B1 325 LEU cc_start: 0.9716 (OUTLIER) cc_final: 0.9452 (mm) REVERT: B1 380 MET cc_start: 0.8885 (tpp) cc_final: 0.8499 (mmm) REVERT: B1 481 LYS cc_start: 0.9238 (pttm) cc_final: 0.8988 (pttt) REVERT: B1 487 GLN cc_start: 0.9440 (OUTLIER) cc_final: 0.8970 (mp10) REVERT: b1 61 ASP cc_start: 0.8553 (t0) cc_final: 0.8164 (m-30) REVERT: b1 136 MET cc_start: 0.9083 (mtp) cc_final: 0.8784 (mtp) REVERT: b1 137 MET cc_start: 0.8925 (mmm) cc_final: 0.8660 (mmm) REVERT: b1 241 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7658 (pm20) REVERT: b1 252 TYR cc_start: 0.9129 (OUTLIER) cc_final: 0.8899 (m-80) REVERT: b1 329 LYS cc_start: 0.8846 (ptmm) cc_final: 0.8446 (ptmt) REVERT: b1 356 GLN cc_start: 0.9152 (mm-40) cc_final: 0.8623 (mm-40) REVERT: f2 4 PHE cc_start: 0.8683 (OUTLIER) cc_final: 0.8376 (m-80) REVERT: f2 82 THR cc_start: 0.9270 (OUTLIER) cc_final: 0.9059 (t) REVERT: W2 7 LEU cc_start: 0.9675 (OUTLIER) cc_final: 0.9410 (mm) REVERT: W2 56 MET cc_start: 0.8250 (tmm) cc_final: 0.7975 (tmm) REVERT: U2 64 GLU cc_start: 0.8601 (mp0) cc_final: 0.8144 (mp0) REVERT: U2 74 GLN cc_start: 0.9497 (OUTLIER) cc_final: 0.9205 (pm20) REVERT: U2 84 MET cc_start: 0.9337 (tpp) cc_final: 0.8885 (tpp) REVERT: U2 85 GLU cc_start: 0.9176 (mp0) cc_final: 0.8972 (mm-30) REVERT: B2 78 GLN cc_start: 0.9547 (mt0) cc_final: 0.9219 (mt0) REVERT: B2 271 SER cc_start: 0.9049 (p) cc_final: 0.8755 (p) REVERT: B2 277 MET cc_start: 0.9412 (tmm) cc_final: 0.8880 (tmm) REVERT: B2 356 GLN cc_start: 0.9177 (mt0) cc_final: 0.8899 (mt0) REVERT: B2 371 GLU cc_start: 0.8976 (pm20) cc_final: 0.8650 (pm20) REVERT: B2 459 LYS cc_start: 0.9615 (mmtp) cc_final: 0.9382 (mmtp) REVERT: b2 62 ASP cc_start: 0.9484 (t0) cc_final: 0.9217 (t0) REVERT: b2 122 ASP cc_start: 0.8768 (t0) cc_final: 0.8422 (t0) REVERT: b2 144 MET cc_start: 0.8453 (tpp) cc_final: 0.8123 (tpp) REVERT: b2 268 GLN cc_start: 0.9312 (tp-100) cc_final: 0.9007 (tp-100) REVERT: b2 333 LEU cc_start: 0.9479 (pp) cc_final: 0.9211 (pp) REVERT: b2 334 MET cc_start: 0.8362 (tpp) cc_final: 0.8133 (tpp) REVERT: b2 372 GLN cc_start: 0.9456 (mt0) cc_final: 0.8857 (mt0) REVERT: b2 405 SER cc_start: 0.9729 (t) cc_final: 0.9519 (p) REVERT: b2 416 LEU cc_start: 0.9651 (OUTLIER) cc_final: 0.9239 (mm) REVERT: b2 453 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8761 (ptp) REVERT: b2 466 MET cc_start: 0.9082 (ppp) cc_final: 0.8821 (ppp) REVERT: f3 4 PHE cc_start: 0.7416 (OUTLIER) cc_final: 0.6847 (p90) REVERT: f3 16 ASP cc_start: 0.8892 (t0) cc_final: 0.8446 (t0) REVERT: f3 103 LEU cc_start: 0.9758 (OUTLIER) cc_final: 0.9307 (tm) REVERT: W3 3 ARG cc_start: 0.9057 (mmp80) cc_final: 0.8665 (mmp80) REVERT: W3 18 MET cc_start: 0.9320 (tpp) cc_final: 0.8813 (mmm) REVERT: W3 67 TYR cc_start: 0.8575 (p90) cc_final: 0.8272 (p90) REVERT: w3 21 LYS cc_start: 0.9643 (mmtt) cc_final: 0.9307 (mmtt) REVERT: w3 31 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8409 (ptt90) REVERT: U3 84 MET cc_start: 0.8898 (ttm) cc_final: 0.7833 (ttm) REVERT: U3 110 TYR cc_start: 0.8178 (t80) cc_final: 0.6322 (t80) REVERT: U3 134 MET cc_start: 0.9054 (pmm) cc_final: 0.8799 (pmm) REVERT: B3 78 GLN cc_start: 0.9335 (mt0) cc_final: 0.9062 (mt0) REVERT: B3 136 MET cc_start: 0.9564 (ttm) cc_final: 0.9002 (ttp) REVERT: B3 244 GLN cc_start: 0.9090 (tt0) cc_final: 0.8786 (tm-30) REVERT: B3 252 TYR cc_start: 0.8798 (t80) cc_final: 0.7874 (t80) REVERT: B3 334 MET cc_start: 0.9009 (mmm) cc_final: 0.8764 (mmm) REVERT: B3 355 GLU cc_start: 0.9513 (tt0) cc_final: 0.9293 (pt0) REVERT: B3 397 MET cc_start: 0.8878 (mmm) cc_final: 0.8457 (mmm) REVERT: B3 462 GLN cc_start: 0.9618 (mt0) cc_final: 0.9382 (mt0) REVERT: B3 463 GLU cc_start: 0.9073 (mt-10) cc_final: 0.8853 (mt-10) REVERT: b3 126 ILE cc_start: 0.8674 (OUTLIER) cc_final: 0.8113 (mm) REVERT: b3 181 ASN cc_start: 0.9388 (m-40) cc_final: 0.9117 (t0) REVERT: b3 252 TYR cc_start: 0.9105 (OUTLIER) cc_final: 0.8556 (m-80) REVERT: b3 285 GLU cc_start: 0.8169 (tp30) cc_final: 0.7781 (tp30) REVERT: b3 334 MET cc_start: 0.9407 (tpp) cc_final: 0.8716 (tpp) REVERT: b3 342 GLN cc_start: 0.9407 (mm110) cc_final: 0.8803 (mm-40) REVERT: b3 380 MET cc_start: 0.8217 (tpp) cc_final: 0.7930 (tpp) REVERT: b3 411 MET cc_start: 0.9326 (mmm) cc_final: 0.8879 (mmm) REVERT: b3 476 GLU cc_start: 0.9383 (tp30) cc_final: 0.9172 (tp30) REVERT: f4 23 MET cc_start: 0.9303 (mmt) cc_final: 0.8865 (mmt) REVERT: W4 25 THR cc_start: 0.9508 (OUTLIER) cc_final: 0.9297 (t) REVERT: w4 3 ARG cc_start: 0.9528 (mmm-85) cc_final: 0.9199 (mmp80) REVERT: w4 51 GLU cc_start: 0.9469 (pt0) cc_final: 0.9102 (pt0) REVERT: w4 60 ARG cc_start: 0.9096 (mmm-85) cc_final: 0.8848 (mmm-85) REVERT: w4 66 PHE cc_start: 0.8894 (m-80) cc_final: 0.8572 (m-80) REVERT: U4 39 PHE cc_start: 0.7934 (OUTLIER) cc_final: 0.7679 (t80) REVERT: U4 59 ASP cc_start: 0.8294 (OUTLIER) cc_final: 0.7776 (p0) REVERT: U4 105 MET cc_start: 0.9404 (tmm) cc_final: 0.8900 (tmm) REVERT: U4 117 ASP cc_start: 0.9062 (OUTLIER) cc_final: 0.8831 (p0) REVERT: U4 134 MET cc_start: 0.8924 (pmm) cc_final: 0.8636 (pmm) REVERT: B4 122 ASP cc_start: 0.7901 (t0) cc_final: 0.7530 (t0) REVERT: B4 127 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7214 (p0) REVERT: B4 137 MET cc_start: 0.9251 (mtp) cc_final: 0.8955 (mtt) REVERT: B4 144 MET cc_start: 0.8943 (ppp) cc_final: 0.8641 (ppp) REVERT: B4 181 ASN cc_start: 0.8953 (t0) cc_final: 0.8607 (t0) REVERT: B4 292 MET cc_start: 0.9419 (OUTLIER) cc_final: 0.9062 (mpp) REVERT: B4 342 GLN cc_start: 0.9331 (mm110) cc_final: 0.8537 (mm-40) REVERT: B4 349 ASN cc_start: 0.8785 (t0) cc_final: 0.8561 (t0) REVERT: B4 355 GLU cc_start: 0.9255 (mt-10) cc_final: 0.8700 (mt-10) REVERT: B4 447 TRP cc_start: 0.8859 (m100) cc_final: 0.8317 (m100) REVERT: B4 453 MET cc_start: 0.8287 (tpp) cc_final: 0.7681 (tpp) REVERT: B4 466 MET cc_start: 0.9379 (ptm) cc_final: 0.9132 (ptm) REVERT: b4 75 GLN cc_start: 0.9053 (tp40) cc_final: 0.8802 (tp-100) REVERT: b4 144 MET cc_start: 0.9155 (mtm) cc_final: 0.8840 (ptp) REVERT: b4 230 ARG cc_start: 0.9115 (ttp-110) cc_final: 0.8615 (ptm160) REVERT: b4 252 TYR cc_start: 0.9004 (OUTLIER) cc_final: 0.8018 (t80) REVERT: b4 255 MET cc_start: 0.9528 (pmm) cc_final: 0.9186 (pmm) REVERT: b4 397 MET cc_start: 0.8643 (mmm) cc_final: 0.8420 (mmm) REVERT: b4 411 MET cc_start: 0.9465 (mmm) cc_final: 0.9209 (mmm) REVERT: b4 453 MET cc_start: 0.8679 (OUTLIER) cc_final: 0.8356 (tmm) REVERT: b4 459 LYS cc_start: 0.9312 (mtmm) cc_final: 0.8904 (pttp) REVERT: b4 478 GLU cc_start: 0.9200 (mm-30) cc_final: 0.8866 (mm-30) REVERT: f5 86 GLU cc_start: 0.9026 (OUTLIER) cc_final: 0.8793 (tm-30) REVERT: W5 3 ARG cc_start: 0.9655 (mmp80) cc_final: 0.9422 (mmp80) REVERT: W5 51 GLU cc_start: 0.9559 (tp30) cc_final: 0.9268 (tp30) REVERT: W5 56 MET cc_start: 0.7230 (tmm) cc_final: 0.6280 (tmm) REVERT: W5 66 PHE cc_start: 0.9435 (m-80) cc_final: 0.8993 (m-80) REVERT: w5 25 THR cc_start: 0.9194 (OUTLIER) cc_final: 0.8734 (t) REVERT: w5 45 LYS cc_start: 0.9723 (ptpp) cc_final: 0.9391 (ptpp) REVERT: w5 56 MET cc_start: 0.8853 (tmm) cc_final: 0.8290 (tmm) REVERT: U5 4 MET cc_start: 0.6913 (OUTLIER) cc_final: 0.6586 (pmt) REVERT: U5 39 PHE cc_start: 0.8069 (OUTLIER) cc_final: 0.6547 (m-80) REVERT: U5 84 MET cc_start: 0.8770 (tmm) cc_final: 0.8546 (tmm) REVERT: U5 113 ARG cc_start: 0.8308 (ptm-80) cc_final: 0.7988 (ptm-80) REVERT: B5 135 THR cc_start: 0.9809 (OUTLIER) cc_final: 0.9551 (p) REVERT: B5 136 MET cc_start: 0.9357 (mtp) cc_final: 0.8875 (mtp) REVERT: B5 137 MET cc_start: 0.9347 (mmm) cc_final: 0.8953 (mmm) REVERT: B5 148 ASN cc_start: 0.9350 (OUTLIER) cc_final: 0.8685 (m-40) REVERT: B5 150 GLU cc_start: 0.7714 (pm20) cc_final: 0.6660 (pm20) REVERT: B5 171 MET cc_start: 0.9127 (mpp) cc_final: 0.8849 (mmm) REVERT: B5 252 TYR cc_start: 0.8916 (m-80) cc_final: 0.7799 (m-80) REVERT: B5 259 LYS cc_start: 0.9575 (tttp) cc_final: 0.9280 (tttp) REVERT: B5 285 GLU cc_start: 0.9130 (tp30) cc_final: 0.8799 (tp30) REVERT: B5 377 TYR cc_start: 0.8772 (m-80) cc_final: 0.8480 (m-10) REVERT: B5 423 ARG cc_start: 0.9276 (mtm-85) cc_final: 0.8947 (mmm-85) REVERT: B5 430 LYS cc_start: 0.8916 (OUTLIER) cc_final: 0.8715 (tptp) REVERT: B5 477 LYS cc_start: 0.9673 (mmmm) cc_final: 0.9469 (mmmm) REVERT: B5 498 MET cc_start: 0.9668 (pmm) cc_final: 0.9441 (pmm) REVERT: b5 116 LYS cc_start: 0.9713 (tppt) cc_final: 0.9447 (tppt) REVERT: b5 120 GLU cc_start: 0.8807 (OUTLIER) cc_final: 0.8072 (mp0) REVERT: b5 134 PHE cc_start: 0.8982 (t80) cc_final: 0.8701 (t80) REVERT: b5 136 MET cc_start: 0.9227 (OUTLIER) cc_final: 0.8415 (pmm) REVERT: b5 137 MET cc_start: 0.9391 (tpp) cc_final: 0.9033 (tpp) REVERT: b5 194 GLN cc_start: 0.9159 (OUTLIER) cc_final: 0.8824 (tm-30) REVERT: b5 215 MET cc_start: 0.6006 (ppp) cc_final: 0.5127 (ppp) REVERT: b5 292 MET cc_start: 0.9578 (mtm) cc_final: 0.9193 (mtm) REVERT: b5 334 MET cc_start: 0.9260 (mmm) cc_final: 0.9024 (mmm) REVERT: b5 498 MET cc_start: 0.9396 (OUTLIER) cc_final: 0.8995 (ptt) REVERT: v 75 LYS cc_start: 0.9453 (OUTLIER) cc_final: 0.9161 (mtmm) REVERT: v 87 MET cc_start: 0.8411 (mmm) cc_final: 0.7373 (mmm) REVERT: V1 8 MET cc_start: 0.9211 (tpp) cc_final: 0.8994 (tpp) REVERT: V2 8 MET cc_start: 0.9239 (mmm) cc_final: 0.8935 (mmm) REVERT: V2 196 ARG cc_start: 0.7746 (ptm160) cc_final: 0.7206 (ptm160) REVERT: v2 59 TYR cc_start: 0.9209 (m-80) cc_final: 0.8731 (m-80) REVERT: o 64 ASP cc_start: 0.8159 (t0) cc_final: 0.7868 (t0) REVERT: o 87 MET cc_start: 0.9012 (mmt) cc_final: 0.8612 (mmt) REVERT: o 212 MET cc_start: 0.4821 (tmm) cc_final: 0.4396 (tmm) REVERT: O1 8 MET cc_start: 0.9416 (mmm) cc_final: 0.9058 (mmm) REVERT: O1 87 MET cc_start: 0.8725 (mmm) cc_final: 0.8077 (mmm) REVERT: O1 148 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.8619 (tpm-80) REVERT: O1 151 MET cc_start: 0.7811 (pmm) cc_final: 0.6966 (pmm) REVERT: o1 8 MET cc_start: 0.8883 (mmm) cc_final: 0.8613 (mmm) REVERT: o1 102 GLU cc_start: 0.8629 (OUTLIER) cc_final: 0.8261 (pp20) REVERT: o1 151 MET cc_start: 0.9502 (tpp) cc_final: 0.9001 (tpp) REVERT: o1 164 MET cc_start: 0.8054 (mmm) cc_final: 0.7776 (mmm) REVERT: o1 214 ILE cc_start: 0.7402 (OUTLIER) cc_final: 0.6801 (tp) REVERT: O2 87 MET cc_start: 0.8161 (mmp) cc_final: 0.7378 (mmt) REVERT: O2 148 ARG cc_start: 0.9481 (OUTLIER) cc_final: 0.8776 (tmm-80) REVERT: O2 173 VAL cc_start: 0.1419 (OUTLIER) cc_final: 0.1159 (m) REVERT: o2 8 MET cc_start: 0.9462 (mmm) cc_final: 0.9064 (mmm) REVERT: o2 195 PHE cc_start: 0.7901 (p90) cc_final: 0.7561 (p90) REVERT: P1 49 GLU cc_start: 0.8696 (OUTLIER) cc_final: 0.8414 (tm-30) REVERT: P1 87 MET cc_start: 0.7984 (tpp) cc_final: 0.7727 (tpp) REVERT: P1 196 ARG cc_start: 0.6881 (OUTLIER) cc_final: 0.6678 (mtt180) REVERT: p1 151 MET cc_start: 0.9041 (pmm) cc_final: 0.8598 (pmm) REVERT: p1 164 MET cc_start: 0.7738 (tpp) cc_final: 0.7476 (tpp) REVERT: p1 195 PHE cc_start: 0.5550 (OUTLIER) cc_final: 0.4418 (p90) REVERT: P2 87 MET cc_start: 0.7323 (mmt) cc_final: 0.6611 (mmp) REVERT: P2 94 GLN cc_start: 0.9633 (OUTLIER) cc_final: 0.9403 (mp10) REVERT: p2 8 MET cc_start: 0.9572 (mmt) cc_final: 0.9333 (mmp) REVERT: q 87 MET cc_start: 0.7470 (OUTLIER) cc_final: 0.7086 (ppp) REVERT: Q1 87 MET cc_start: 0.5649 (tpp) cc_final: 0.5328 (tpp) REVERT: q1 55 TYR cc_start: 0.9363 (p90) cc_final: 0.8847 (p90) REVERT: Q2 53 GLU cc_start: 0.8825 (OUTLIER) cc_final: 0.8340 (pm20) REVERT: Q2 164 MET cc_start: 0.1615 (tmt) cc_final: 0.0965 (tmt) REVERT: q2 97 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8857 (pp) REVERT: q2 164 MET cc_start: 0.1848 (tmm) cc_final: 0.1614 (tmm) REVERT: r 192 ASP cc_start: -0.2124 (OUTLIER) cc_final: -0.2786 (t70) REVERT: r1 164 MET cc_start: 0.1454 (ppp) cc_final: -0.1828 (mtt) REVERT: r1 212 MET cc_start: 0.5078 (tpp) cc_final: 0.2985 (ptp) REVERT: R2 8 MET cc_start: 0.8157 (tmm) cc_final: 0.7924 (tmm) REVERT: r2 87 MET cc_start: 0.6093 (pmm) cc_final: 0.5853 (pmm) outliers start: 800 outliers final: 588 residues processed: 1901 average time/residue: 0.9261 time to fit residues: 3143.8251 Evaluate side-chains 1858 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 652 poor density : 1206 time to evaluate : 9.425 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 76 LEU Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 123 CYS Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 264 LEU Chi-restraints excluded: chain B residue 265 GLN Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 57 ASP Chi-restraints excluded: chain O residue 61 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 93 GLN Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 196 ARG Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 68 THR Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 148 ARG Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain R residue 15 THR Chi-restraints excluded: chain R residue 131 VAL Chi-restraints excluded: chain R residue 162 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 52 THR Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 138 THR Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain V residue 243 VAL Chi-restraints excluded: chain W residue 23 VAL Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 79 ASP Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 6 GLU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 241 GLU Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 269 LEU Chi-restraints excluded: chain b residue 287 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 458 LEU Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 7 LEU Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 67 VAL Chi-restraints excluded: chain f1 residue 81 LEU Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 27 GLN Chi-restraints excluded: chain W1 residue 38 THR Chi-restraints excluded: chain W1 residue 42 ASP Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain w1 residue 58 GLN Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 39 PHE Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 59 ASP Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 52 ASN Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 154 GLN Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 277 MET Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 337 ASP Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain B1 residue 487 GLN Chi-restraints excluded: chain b1 residue 31 PHE Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 252 TYR Chi-restraints excluded: chain b1 residue 255 MET Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 359 LEU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 48 ASN Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 2 THR Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 14 LEU Chi-restraints excluded: chain W2 residue 18 MET Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 40 VAL Chi-restraints excluded: chain W2 residue 43 LEU Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 57 THR Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 26 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 40 VAL Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain U2 residue 105 MET Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 77 HIS Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 172 VAL Chi-restraints excluded: chain B2 residue 178 SER Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 273 ILE Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 407 GLN Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 81 ILE Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 222 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 273 ILE Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 384 THR Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 105 LEU Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 52 VAL Chi-restraints excluded: chain W3 residue 68 VAL Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 42 ASP Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain w3 residue 68 VAL Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 69 VAL Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 52 ASN Chi-restraints excluded: chain B3 residue 61 ASP Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 116 LYS Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 341 LEU Chi-restraints excluded: chain B3 residue 349 ASN Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 156 THR Chi-restraints excluded: chain b3 residue 164 LEU Chi-restraints excluded: chain b3 residue 171 MET Chi-restraints excluded: chain b3 residue 206 VAL Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 268 GLN Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 352 SER Chi-restraints excluded: chain b3 residue 366 LEU Chi-restraints excluded: chain b3 residue 388 SER Chi-restraints excluded: chain b3 residue 414 CYS Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 25 THR Chi-restraints excluded: chain W4 residue 42 ASP Chi-restraints excluded: chain W4 residue 43 LEU Chi-restraints excluded: chain W4 residue 49 GLU Chi-restraints excluded: chain w4 residue 7 LEU Chi-restraints excluded: chain w4 residue 50 LEU Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 39 PHE Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 47 THR Chi-restraints excluded: chain U4 residue 57 ASP Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 111 ASP Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 25 HIS Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 167 THR Chi-restraints excluded: chain B4 residue 224 ARG Chi-restraints excluded: chain B4 residue 235 HIS Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 425 VAL Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 122 ASP Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 287 ASP Chi-restraints excluded: chain b4 residue 337 ASP Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 446 ASP Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 68 VAL Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 14 LEU Chi-restraints excluded: chain w5 residue 17 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 25 THR Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 52 VAL Chi-restraints excluded: chain w5 residue 57 THR Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 17 LEU Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain U5 residue 122 SER Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 39 ASN Chi-restraints excluded: chain B5 residue 45 VAL Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 135 THR Chi-restraints excluded: chain B5 residue 148 ASN Chi-restraints excluded: chain B5 residue 181 ASN Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 207 SER Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 274 VAL Chi-restraints excluded: chain B5 residue 343 THR Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 413 LEU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 430 LYS Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 120 GLU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 381 SER Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 75 LYS Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 51 THR Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 190 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 35 ASP Chi-restraints excluded: chain v1 residue 62 ASP Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 154 ASP Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 206 THR Chi-restraints excluded: chain v1 residue 215 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 33 ASP Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 179 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 208 SER Chi-restraints excluded: chain V2 residue 217 ASN Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 74 GLN Chi-restraints excluded: chain v2 residue 84 LEU Chi-restraints excluded: chain v2 residue 181 LEU Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 116 THR Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 224 VAL Chi-restraints excluded: chain o residue 232 ASN Chi-restraints excluded: chain O1 residue 10 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 148 ARG Chi-restraints excluded: chain O1 residue 164 MET Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 49 GLU Chi-restraints excluded: chain o1 residue 50 LEU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 94 GLN Chi-restraints excluded: chain o1 residue 102 GLU Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain o1 residue 214 ILE Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 174 VAL Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 72 GLN Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 8 MET Chi-restraints excluded: chain P1 residue 45 LEU Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain P1 residue 173 VAL Chi-restraints excluded: chain P1 residue 196 ARG Chi-restraints excluded: chain p1 residue 16 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 67 TRP Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 159 THR Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 209 VAL Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 94 GLN Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain P2 residue 226 ILE Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain p2 residue 201 ASP Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain Q1 residue 46 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain Q1 residue 241 ILE Chi-restraints excluded: chain Q1 residue 242 THR Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 53 GLU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 105 THR Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 166 VAL Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 97 LEU Chi-restraints excluded: chain q2 residue 114 ASN Chi-restraints excluded: chain q2 residue 124 VAL Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 172 SER Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 16 THR Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain r residue 216 VAL Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 166 VAL Chi-restraints excluded: chain R1 residue 180 THR Chi-restraints excluded: chain R1 residue 225 ASN Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 70 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 16 THR Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Chi-restraints excluded: chain r2 residue 226 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 493 optimal weight: 5.9990 chunk 1322 optimal weight: 0.0970 chunk 290 optimal weight: 8.9990 chunk 862 optimal weight: 10.0000 chunk 362 optimal weight: 5.9990 chunk 1469 optimal weight: 1.9990 chunk 1220 optimal weight: 20.0000 chunk 680 optimal weight: 10.0000 chunk 122 optimal weight: 40.0000 chunk 486 optimal weight: 0.7980 chunk 771 optimal weight: 9.9990 overall best weight: 2.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 52 ASN ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 145 HIS B 356 GLN ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 5 ASN ** R 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 53 GLN ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r1 101 ASN ** R2 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8053 moved from start: 0.1704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 1.002 122960 Z= 0.490 Angle : 0.658 35.415 167833 Z= 0.337 Chirality : 0.043 0.276 18700 Planarity : 0.005 0.111 21226 Dihedral : 13.819 88.520 19142 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 22.38 Ramachandran Plot: Outliers : 0.38 % Allowed : 9.27 % Favored : 90.34 % Rotamer: Outliers : 6.17 % Allowed : 20.84 % Favored : 72.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.07), residues: 15096 helix: 0.81 (0.08), residues: 3714 sheet: -0.65 (0.08), residues: 4250 loop : -1.97 (0.07), residues: 7132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRPb4 219 HIS 0.005 0.001 HISb3 332 PHE 0.041 0.001 PHEB2 134 TYR 0.042 0.001 TYRO2 59 ARG 0.011 0.000 ARGb2 55 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2079 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 752 poor density : 1327 time to evaluate : 8.658 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 137 MET cc_start: 0.9573 (tpp) cc_final: 0.9342 (tpp) REVERT: B 140 GLU cc_start: 0.8792 (tp30) cc_final: 0.8442 (tp30) REVERT: B 171 MET cc_start: 0.8569 (mtt) cc_final: 0.8183 (mtt) REVERT: B 251 PHE cc_start: 0.9602 (m-80) cc_final: 0.9267 (m-80) REVERT: B 255 MET cc_start: 0.9143 (mmm) cc_final: 0.8812 (mmt) REVERT: B 340 ASN cc_start: 0.8633 (p0) cc_final: 0.8103 (p0) REVERT: B 342 GLN cc_start: 0.8635 (mp10) cc_final: 0.8060 (mp10) REVERT: B 355 GLU cc_start: 0.9023 (pt0) cc_final: 0.8650 (pt0) REVERT: B 377 TYR cc_start: 0.8794 (m-80) cc_final: 0.8147 (m-10) REVERT: B 380 MET cc_start: 0.8244 (OUTLIER) cc_final: 0.7649 (mtm) REVERT: B 396 PHE cc_start: 0.9503 (m-80) cc_final: 0.9184 (m-10) REVERT: B 397 MET cc_start: 0.9188 (mmm) cc_final: 0.8884 (mmm) REVERT: B 463 GLU cc_start: 0.9198 (mt-10) cc_final: 0.8951 (mt-10) REVERT: O 102 GLU cc_start: 0.9376 (OUTLIER) cc_final: 0.9111 (pp20) REVERT: O 155 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.6703 (ptp-170) REVERT: P 195 PHE cc_start: 0.7630 (p90) cc_final: 0.7030 (p90) REVERT: Q 55 TYR cc_start: 0.8672 (t80) cc_final: 0.8452 (t80) REVERT: Q 235 PHE cc_start: 0.4772 (OUTLIER) cc_final: 0.3998 (m-80) REVERT: R 225 ASN cc_start: -0.1644 (OUTLIER) cc_final: -0.1982 (p0) REVERT: U 10 ARG cc_start: 0.9312 (OUTLIER) cc_final: 0.8938 (ptp90) REVERT: V 8 MET cc_start: 0.9179 (tpp) cc_final: 0.8906 (tpp) REVERT: V 87 MET cc_start: 0.8919 (OUTLIER) cc_final: 0.8531 (mmp) REVERT: V 151 MET cc_start: 0.9302 (mmm) cc_final: 0.8900 (mmm) REVERT: W 27 GLN cc_start: 0.9117 (tm-30) cc_final: 0.8700 (tm-30) REVERT: W 32 ARG cc_start: 0.8573 (ptm160) cc_final: 0.8283 (ttp80) REVERT: W 34 GLU cc_start: 0.7891 (mp0) cc_final: 0.7552 (mp0) REVERT: W 56 MET cc_start: 0.8561 (tmm) cc_final: 0.8153 (tmm) REVERT: W 59 ARG cc_start: 0.9172 (mmm160) cc_final: 0.8799 (mmm160) REVERT: w 49 GLU cc_start: 0.9127 (pp20) cc_final: 0.8742 (pp20) REVERT: w 53 GLN cc_start: 0.9307 (tt0) cc_final: 0.8524 (pt0) REVERT: b 62 ASP cc_start: 0.9504 (t0) cc_final: 0.9256 (t0) REVERT: b 144 MET cc_start: 0.9124 (tpp) cc_final: 0.8888 (tpp) REVERT: b 256 GLU cc_start: 0.9124 (mm-30) cc_final: 0.8908 (mm-30) REVERT: b 268 GLN cc_start: 0.9354 (tp-100) cc_final: 0.8824 (tp-100) REVERT: b 277 MET cc_start: 0.9076 (tmm) cc_final: 0.8698 (tmm) REVERT: b 292 MET cc_start: 0.9429 (mpp) cc_final: 0.9028 (mpp) REVERT: b 293 ASP cc_start: 0.8611 (OUTLIER) cc_final: 0.8197 (m-30) REVERT: b 380 MET cc_start: 0.8749 (tpp) cc_final: 0.8221 (tpp) REVERT: b 411 MET cc_start: 0.9313 (mmp) cc_final: 0.8764 (mpp) REVERT: b 416 LEU cc_start: 0.9638 (mt) cc_final: 0.9228 (mt) REVERT: b 476 GLU cc_start: 0.9243 (OUTLIER) cc_final: 0.8899 (pp20) REVERT: b 477 LYS cc_start: 0.9732 (mmmt) cc_final: 0.9509 (mmmt) REVERT: b 484 ASP cc_start: 0.8709 (t0) cc_final: 0.8454 (t70) REVERT: f1 54 GLN cc_start: 0.7855 (mp10) cc_final: 0.7267 (mm-40) REVERT: f1 102 HIS cc_start: 0.8971 (OUTLIER) cc_final: 0.8663 (m-70) REVERT: W1 18 MET cc_start: 0.9231 (mmm) cc_final: 0.8900 (mmm) REVERT: W1 44 LYS cc_start: 0.9700 (mtpp) cc_final: 0.9375 (mtmm) REVERT: w1 45 LYS cc_start: 0.9257 (ptpp) cc_final: 0.9040 (ptpp) REVERT: B1 129 GLU cc_start: 0.8727 (pm20) cc_final: 0.8439 (pm20) REVERT: B1 204 TYR cc_start: 0.8693 (m-80) cc_final: 0.8418 (m-80) REVERT: B1 211 TYR cc_start: 0.8861 (t80) cc_final: 0.8530 (t80) REVERT: B1 277 MET cc_start: 0.8516 (ppp) cc_final: 0.8004 (ppp) REVERT: B1 292 MET cc_start: 0.9509 (mpp) cc_final: 0.9102 (mpp) REVERT: B1 325 LEU cc_start: 0.9724 (OUTLIER) cc_final: 0.9457 (mm) REVERT: B1 380 MET cc_start: 0.8907 (tpp) cc_final: 0.8459 (mmm) REVERT: B1 481 LYS cc_start: 0.9207 (pttm) cc_final: 0.8935 (pttt) REVERT: B1 487 GLN cc_start: 0.9419 (OUTLIER) cc_final: 0.9027 (mp10) REVERT: b1 61 ASP cc_start: 0.8470 (t0) cc_final: 0.8110 (m-30) REVERT: b1 136 MET cc_start: 0.9041 (mtp) cc_final: 0.8755 (mtp) REVERT: b1 137 MET cc_start: 0.8926 (mmm) cc_final: 0.8604 (mmm) REVERT: b1 171 MET cc_start: 0.8869 (tpt) cc_final: 0.8609 (tpt) REVERT: b1 241 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7625 (pm20) REVERT: b1 252 TYR cc_start: 0.9077 (OUTLIER) cc_final: 0.8856 (m-80) REVERT: b1 329 LYS cc_start: 0.8858 (ptmm) cc_final: 0.8490 (ptmt) REVERT: b1 356 GLN cc_start: 0.9201 (mm-40) cc_final: 0.8703 (mm-40) REVERT: f2 4 PHE cc_start: 0.8673 (OUTLIER) cc_final: 0.8366 (m-80) REVERT: f2 82 THR cc_start: 0.9288 (OUTLIER) cc_final: 0.9067 (t) REVERT: W2 7 LEU cc_start: 0.9674 (OUTLIER) cc_final: 0.9399 (mm) REVERT: W2 18 MET cc_start: 0.8933 (OUTLIER) cc_final: 0.8561 (tpp) REVERT: W2 44 LYS cc_start: 0.9594 (mtmp) cc_final: 0.9292 (mtmm) REVERT: W2 56 MET cc_start: 0.8257 (tmm) cc_final: 0.8033 (tmm) REVERT: U2 64 GLU cc_start: 0.8605 (mp0) cc_final: 0.8145 (mp0) REVERT: U2 74 GLN cc_start: 0.9486 (OUTLIER) cc_final: 0.9200 (pm20) REVERT: U2 84 MET cc_start: 0.9325 (tpp) cc_final: 0.8882 (tpp) REVERT: B2 43 GLU cc_start: 0.8574 (mt-10) cc_final: 0.8353 (mp0) REVERT: B2 78 GLN cc_start: 0.9507 (mt0) cc_final: 0.9124 (mm-40) REVERT: B2 277 MET cc_start: 0.9437 (tmm) cc_final: 0.8942 (tmm) REVERT: B2 356 GLN cc_start: 0.9165 (mt0) cc_final: 0.8767 (mt0) REVERT: B2 371 GLU cc_start: 0.8935 (pm20) cc_final: 0.8651 (pm20) REVERT: B2 459 LYS cc_start: 0.9610 (mmtp) cc_final: 0.9383 (mmtp) REVERT: b2 62 ASP cc_start: 0.9431 (t0) cc_final: 0.9066 (t0) REVERT: b2 122 ASP cc_start: 0.8743 (t0) cc_final: 0.8385 (t0) REVERT: b2 144 MET cc_start: 0.8446 (tpp) cc_final: 0.8129 (tpp) REVERT: b2 268 GLN cc_start: 0.9316 (tp-100) cc_final: 0.9000 (tp-100) REVERT: b2 292 MET cc_start: 0.9427 (mmm) cc_final: 0.9085 (mpp) REVERT: b2 329 LYS cc_start: 0.8907 (OUTLIER) cc_final: 0.8435 (tmtt) REVERT: b2 333 LEU cc_start: 0.9482 (pp) cc_final: 0.9257 (pp) REVERT: b2 334 MET cc_start: 0.8375 (tpp) cc_final: 0.8129 (tpp) REVERT: b2 372 GLN cc_start: 0.9448 (mt0) cc_final: 0.8824 (mt0) REVERT: b2 405 SER cc_start: 0.9728 (t) cc_final: 0.9509 (p) REVERT: b2 416 LEU cc_start: 0.9678 (OUTLIER) cc_final: 0.9274 (mm) REVERT: b2 430 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.8386 (tptp) REVERT: b2 453 MET cc_start: 0.8913 (OUTLIER) cc_final: 0.8690 (ptp) REVERT: b2 466 MET cc_start: 0.9052 (ppp) cc_final: 0.8779 (ppp) REVERT: f3 4 PHE cc_start: 0.7405 (OUTLIER) cc_final: 0.6902 (p90) REVERT: f3 5 ASP cc_start: 0.6980 (p0) cc_final: 0.6734 (p0) REVERT: f3 9 ASP cc_start: 0.9468 (m-30) cc_final: 0.9194 (m-30) REVERT: f3 16 ASP cc_start: 0.8803 (t0) cc_final: 0.8361 (t0) REVERT: f3 103 LEU cc_start: 0.9752 (OUTLIER) cc_final: 0.9315 (tm) REVERT: W3 3 ARG cc_start: 0.9065 (mmp80) cc_final: 0.8726 (mmp80) REVERT: W3 6 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8165 (tp30) REVERT: W3 18 MET cc_start: 0.9309 (tpp) cc_final: 0.8710 (mmm) REVERT: W3 67 TYR cc_start: 0.8635 (p90) cc_final: 0.8341 (p90) REVERT: w3 21 LYS cc_start: 0.9644 (mmtt) cc_final: 0.9299 (mmtt) REVERT: w3 31 ARG cc_start: 0.8837 (OUTLIER) cc_final: 0.8553 (ptt90) REVERT: U3 84 MET cc_start: 0.8892 (ttm) cc_final: 0.7745 (ttm) REVERT: U3 100 ASP cc_start: 0.9565 (OUTLIER) cc_final: 0.9243 (p0) REVERT: U3 110 TYR cc_start: 0.8123 (t80) cc_final: 0.6143 (t80) REVERT: U3 134 MET cc_start: 0.9043 (pmm) cc_final: 0.8813 (pmm) REVERT: B3 74 ILE cc_start: 0.9715 (tt) cc_final: 0.9419 (tp) REVERT: B3 78 GLN cc_start: 0.9332 (mt0) cc_final: 0.8978 (mt0) REVERT: B3 244 GLN cc_start: 0.9048 (tt0) cc_final: 0.8768 (tm-30) REVERT: B3 252 TYR cc_start: 0.8793 (t80) cc_final: 0.7836 (t80) REVERT: B3 397 MET cc_start: 0.8875 (mmm) cc_final: 0.8477 (mmm) REVERT: B3 462 GLN cc_start: 0.9600 (mt0) cc_final: 0.9381 (mt0) REVERT: b3 126 ILE cc_start: 0.8685 (OUTLIER) cc_final: 0.8134 (mm) REVERT: b3 181 ASN cc_start: 0.9386 (m-40) cc_final: 0.9121 (t0) REVERT: b3 252 TYR cc_start: 0.9049 (OUTLIER) cc_final: 0.8463 (m-80) REVERT: b3 285 GLU cc_start: 0.8130 (tp30) cc_final: 0.7666 (tp30) REVERT: b3 334 MET cc_start: 0.9394 (tpp) cc_final: 0.8656 (tpp) REVERT: b3 342 GLN cc_start: 0.9412 (mm110) cc_final: 0.8794 (mm-40) REVERT: b3 380 MET cc_start: 0.8191 (tpp) cc_final: 0.7906 (tpp) REVERT: b3 411 MET cc_start: 0.9318 (mmm) cc_final: 0.8903 (mmp) REVERT: b3 412 PHE cc_start: 0.9275 (t80) cc_final: 0.8927 (t80) REVERT: b3 476 GLU cc_start: 0.9290 (tp30) cc_final: 0.9048 (tp30) REVERT: f4 23 MET cc_start: 0.9300 (mmt) cc_final: 0.8841 (mmt) REVERT: W4 18 MET cc_start: 0.9254 (tpt) cc_final: 0.9046 (tpt) REVERT: W4 25 THR cc_start: 0.9541 (OUTLIER) cc_final: 0.9267 (t) REVERT: w4 50 LEU cc_start: 0.9685 (OUTLIER) cc_final: 0.9226 (pp) REVERT: w4 51 GLU cc_start: 0.9463 (pt0) cc_final: 0.9089 (pt0) REVERT: w4 66 PHE cc_start: 0.8896 (m-80) cc_final: 0.8499 (m-80) REVERT: U4 59 ASP cc_start: 0.8337 (OUTLIER) cc_final: 0.7818 (p0) REVERT: U4 105 MET cc_start: 0.9355 (tmm) cc_final: 0.8853 (tmm) REVERT: U4 117 ASP cc_start: 0.9058 (OUTLIER) cc_final: 0.8830 (p0) REVERT: U4 134 MET cc_start: 0.9015 (pmm) cc_final: 0.8784 (pmm) REVERT: B4 122 ASP cc_start: 0.7857 (t0) cc_final: 0.7470 (t0) REVERT: B4 127 ASP cc_start: 0.7849 (OUTLIER) cc_final: 0.7218 (p0) REVERT: B4 137 MET cc_start: 0.9238 (mtp) cc_final: 0.8999 (mtt) REVERT: B4 144 MET cc_start: 0.8905 (ppp) cc_final: 0.8661 (ppp) REVERT: B4 181 ASN cc_start: 0.8945 (t0) cc_final: 0.8577 (t0) REVERT: B4 224 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.8133 (ttt180) REVERT: B4 292 MET cc_start: 0.9394 (OUTLIER) cc_final: 0.8969 (mpp) REVERT: B4 342 GLN cc_start: 0.9303 (mm110) cc_final: 0.8515 (mm-40) REVERT: B4 349 ASN cc_start: 0.8783 (t0) cc_final: 0.8535 (t0) REVERT: B4 355 GLU cc_start: 0.9290 (mt-10) cc_final: 0.8696 (mt-10) REVERT: B4 447 TRP cc_start: 0.8865 (m100) cc_final: 0.8319 (m100) REVERT: B4 453 MET cc_start: 0.8186 (tpp) cc_final: 0.7570 (tpp) REVERT: B4 466 MET cc_start: 0.9325 (ptm) cc_final: 0.9012 (ptm) REVERT: b4 75 GLN cc_start: 0.9042 (tp40) cc_final: 0.8768 (tp-100) REVERT: b4 136 MET cc_start: 0.9383 (ptt) cc_final: 0.8617 (ppp) REVERT: b4 137 MET cc_start: 0.8989 (mmm) cc_final: 0.8553 (mmm) REVERT: b4 144 MET cc_start: 0.9114 (mtm) cc_final: 0.8835 (ptp) REVERT: b4 230 ARG cc_start: 0.9082 (ttp-110) cc_final: 0.8571 (ptm160) REVERT: b4 252 TYR cc_start: 0.8927 (OUTLIER) cc_final: 0.7857 (t80) REVERT: b4 397 MET cc_start: 0.8622 (mmm) cc_final: 0.8390 (mmm) REVERT: b4 411 MET cc_start: 0.9471 (mmm) cc_final: 0.9217 (mmm) REVERT: b4 453 MET cc_start: 0.8707 (OUTLIER) cc_final: 0.8419 (tmm) REVERT: b4 459 LYS cc_start: 0.9303 (mtmm) cc_final: 0.8884 (pttp) REVERT: b4 466 MET cc_start: 0.9269 (ppp) cc_final: 0.9044 (ppp) REVERT: b4 478 GLU cc_start: 0.9225 (mm-30) cc_final: 0.8874 (mm-30) REVERT: f5 86 GLU cc_start: 0.9083 (OUTLIER) cc_final: 0.8819 (tm-30) REVERT: W5 3 ARG cc_start: 0.9650 (mmp80) cc_final: 0.9403 (mmp80) REVERT: W5 18 MET cc_start: 0.9144 (ttp) cc_final: 0.8635 (tmm) REVERT: W5 51 GLU cc_start: 0.9568 (tp30) cc_final: 0.9245 (tp30) REVERT: W5 56 MET cc_start: 0.7198 (tmm) cc_final: 0.6713 (tmm) REVERT: W5 66 PHE cc_start: 0.9427 (m-80) cc_final: 0.8981 (m-80) REVERT: w5 25 THR cc_start: 0.9276 (OUTLIER) cc_final: 0.9030 (t) REVERT: w5 45 LYS cc_start: 0.9727 (ptpp) cc_final: 0.9393 (ptpp) REVERT: w5 56 MET cc_start: 0.8793 (tmm) cc_final: 0.8248 (tmm) REVERT: w5 59 ARG cc_start: 0.8864 (mmm160) cc_final: 0.8580 (mmm160) REVERT: U5 4 MET cc_start: 0.6828 (OUTLIER) cc_final: 0.6511 (pmt) REVERT: U5 39 PHE cc_start: 0.8043 (OUTLIER) cc_final: 0.6538 (m-80) REVERT: U5 84 MET cc_start: 0.8753 (tmm) cc_final: 0.8517 (tmm) REVERT: U5 113 ARG cc_start: 0.8329 (ptm-80) cc_final: 0.7998 (ptm-80) REVERT: B5 136 MET cc_start: 0.9366 (mtp) cc_final: 0.8870 (mtp) REVERT: B5 137 MET cc_start: 0.9298 (mmm) cc_final: 0.8991 (mmm) REVERT: B5 150 GLU cc_start: 0.7616 (pm20) cc_final: 0.7117 (pm20) REVERT: B5 252 TYR cc_start: 0.8823 (m-80) cc_final: 0.7672 (m-80) REVERT: B5 285 GLU cc_start: 0.9128 (tp30) cc_final: 0.8817 (tp30) REVERT: B5 377 TYR cc_start: 0.8749 (m-80) cc_final: 0.8399 (m-10) REVERT: B5 423 ARG cc_start: 0.9278 (mtm-85) cc_final: 0.8939 (mmm-85) REVERT: B5 498 MET cc_start: 0.9676 (pmm) cc_final: 0.9434 (pmm) REVERT: b5 134 PHE cc_start: 0.8930 (t80) cc_final: 0.8711 (t80) REVERT: b5 136 MET cc_start: 0.9193 (OUTLIER) cc_final: 0.8413 (pmm) REVERT: b5 137 MET cc_start: 0.9369 (tpp) cc_final: 0.8989 (tpp) REVERT: b5 194 GLN cc_start: 0.9158 (OUTLIER) cc_final: 0.8889 (tp-100) REVERT: b5 215 MET cc_start: 0.5854 (ppp) cc_final: 0.4958 (ppp) REVERT: b5 277 MET cc_start: 0.8855 (tpp) cc_final: 0.8592 (tpp) REVERT: b5 292 MET cc_start: 0.9568 (mtm) cc_final: 0.9260 (mtm) REVERT: b5 334 MET cc_start: 0.9200 (mmm) cc_final: 0.8852 (mmm) REVERT: b5 498 MET cc_start: 0.9411 (OUTLIER) cc_final: 0.8987 (ptt) REVERT: v 75 LYS cc_start: 0.9453 (OUTLIER) cc_final: 0.9159 (mtmm) REVERT: v 87 MET cc_start: 0.8450 (mmm) cc_final: 0.7441 (mmm) REVERT: V2 8 MET cc_start: 0.9190 (mmm) cc_final: 0.8866 (mmm) REVERT: V2 212 MET cc_start: 0.8085 (tpt) cc_final: 0.7730 (tpp) REVERT: v2 53 GLU cc_start: 0.8245 (tm-30) cc_final: 0.8043 (tm-30) REVERT: v2 59 TYR cc_start: 0.9216 (m-80) cc_final: 0.8689 (m-80) REVERT: o 64 ASP cc_start: 0.8133 (t0) cc_final: 0.7835 (t0) REVERT: o 87 MET cc_start: 0.9033 (mmt) cc_final: 0.8659 (mmt) REVERT: O1 8 MET cc_start: 0.9407 (mmm) cc_final: 0.9049 (mmm) REVERT: O1 87 MET cc_start: 0.8660 (mmm) cc_final: 0.8016 (mmm) REVERT: O1 151 MET cc_start: 0.7718 (pmm) cc_final: 0.6897 (pmm) REVERT: O1 224 VAL cc_start: 0.2363 (OUTLIER) cc_final: 0.2042 (t) REVERT: o1 8 MET cc_start: 0.8852 (mmm) cc_final: 0.8571 (mmm) REVERT: o1 94 GLN cc_start: 0.9340 (OUTLIER) cc_final: 0.9024 (mp10) REVERT: o1 102 GLU cc_start: 0.8626 (OUTLIER) cc_final: 0.8275 (pp20) REVERT: o1 151 MET cc_start: 0.9478 (tpp) cc_final: 0.8974 (tpp) REVERT: O2 87 MET cc_start: 0.8101 (mmp) cc_final: 0.7352 (mmt) REVERT: O2 173 VAL cc_start: 0.1458 (OUTLIER) cc_final: 0.1208 (m) REVERT: o2 8 MET cc_start: 0.9428 (mmm) cc_final: 0.9092 (mmm) REVERT: o2 195 PHE cc_start: 0.7907 (p90) cc_final: 0.7566 (p90) REVERT: P1 49 GLU cc_start: 0.8698 (OUTLIER) cc_final: 0.8423 (tm-30) REVERT: P1 87 MET cc_start: 0.8099 (tpp) cc_final: 0.7615 (mmm) REVERT: p1 151 MET cc_start: 0.9049 (pmm) cc_final: 0.8604 (pmm) REVERT: p1 164 MET cc_start: 0.7740 (tpp) cc_final: 0.7478 (tpp) REVERT: p1 195 PHE cc_start: 0.5455 (OUTLIER) cc_final: 0.4289 (p90) REVERT: P2 87 MET cc_start: 0.7372 (mmt) cc_final: 0.6664 (mmt) REVERT: P2 94 GLN cc_start: 0.9630 (OUTLIER) cc_final: 0.9414 (mp10) REVERT: P2 173 VAL cc_start: -0.2490 (OUTLIER) cc_final: -0.2754 (m) REVERT: p2 8 MET cc_start: 0.9573 (mmt) cc_final: 0.9364 (mmp) REVERT: q 87 MET cc_start: 0.7415 (OUTLIER) cc_final: 0.7029 (ppp) REVERT: Q1 151 MET cc_start: 0.5122 (tmt) cc_final: 0.4782 (tmt) REVERT: q1 55 TYR cc_start: 0.9361 (p90) cc_final: 0.8868 (p90) REVERT: q1 96 LEU cc_start: 0.9553 (tp) cc_final: 0.9189 (pp) REVERT: Q2 53 GLU cc_start: 0.8846 (OUTLIER) cc_final: 0.8375 (pm20) REVERT: Q2 164 MET cc_start: 0.1504 (tmt) cc_final: 0.0927 (tmt) REVERT: q2 97 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8889 (pp) REVERT: q2 164 MET cc_start: 0.1837 (tmm) cc_final: 0.1599 (tmm) REVERT: r 192 ASP cc_start: -0.1984 (OUTLIER) cc_final: -0.2622 (t70) REVERT: r1 164 MET cc_start: 0.1393 (ppp) cc_final: -0.1845 (mtt) REVERT: r1 212 MET cc_start: 0.5075 (tpp) cc_final: 0.2983 (ptp) REVERT: R2 8 MET cc_start: 0.8138 (tmm) cc_final: 0.7901 (tmm) REVERT: r2 87 MET cc_start: 0.6082 (pmm) cc_final: 0.5847 (pmm) outliers start: 752 outliers final: 571 residues processed: 1905 average time/residue: 0.9473 time to fit residues: 3193.1490 Evaluate side-chains 1876 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 629 poor density : 1247 time to evaluate : 9.514 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 52 ASN Chi-restraints excluded: chain B residue 76 LEU Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 123 CYS Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 61 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 87 MET Chi-restraints excluded: chain O residue 93 GLN Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 196 ARG Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 41 LYS Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 68 THR Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain Q residue 235 PHE Chi-restraints excluded: chain R residue 15 THR Chi-restraints excluded: chain R residue 131 VAL Chi-restraints excluded: chain R residue 162 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 52 THR Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 165 THR Chi-restraints excluded: chain V residue 191 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 79 ASP Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 6 GLU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 136 MET Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 241 GLU Chi-restraints excluded: chain b residue 269 LEU Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 341 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 458 LEU Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 7 LEU Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 81 LEU Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 17 LEU Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 27 GLN Chi-restraints excluded: chain W1 residue 42 ASP Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 54 GLU Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 52 ASN Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 337 ASP Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain B1 residue 487 GLN Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 54 THR Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 252 TYR Chi-restraints excluded: chain b1 residue 255 MET Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 48 ASN Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 14 LEU Chi-restraints excluded: chain W2 residue 18 MET Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 40 VAL Chi-restraints excluded: chain W2 residue 43 LEU Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain W2 residue 57 THR Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 26 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 38 THR Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain U2 residue 105 MET Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 77 HIS Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 172 VAL Chi-restraints excluded: chain B2 residue 178 SER Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 273 ILE Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 407 GLN Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 36 ARG Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 81 ILE Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 222 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 273 ILE Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 430 LYS Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 93 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 105 LEU Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 52 VAL Chi-restraints excluded: chain W3 residue 68 VAL Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain w3 residue 68 VAL Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 69 VAL Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 52 ASN Chi-restraints excluded: chain B3 residue 61 ASP Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 341 LEU Chi-restraints excluded: chain B3 residue 349 ASN Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 63 LEU Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 156 THR Chi-restraints excluded: chain b3 residue 164 LEU Chi-restraints excluded: chain b3 residue 171 MET Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 268 GLN Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 337 ASP Chi-restraints excluded: chain b3 residue 339 LEU Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 366 LEU Chi-restraints excluded: chain b3 residue 388 SER Chi-restraints excluded: chain b3 residue 414 CYS Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 79 ASP Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 25 THR Chi-restraints excluded: chain W4 residue 42 ASP Chi-restraints excluded: chain W4 residue 43 LEU Chi-restraints excluded: chain W4 residue 49 GLU Chi-restraints excluded: chain w4 residue 7 LEU Chi-restraints excluded: chain w4 residue 50 LEU Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 47 THR Chi-restraints excluded: chain U4 residue 57 ASP Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 25 HIS Chi-restraints excluded: chain B4 residue 31 PHE Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 167 THR Chi-restraints excluded: chain B4 residue 224 ARG Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 384 THR Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 122 ASP Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 446 ASP Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 17 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 25 THR Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 57 THR Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain U5 residue 122 SER Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 39 ASN Chi-restraints excluded: chain B5 residue 45 VAL Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 181 ASN Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 207 SER Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 413 LEU Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 125 CYS Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 75 LYS Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 51 THR Chi-restraints excluded: chain V1 residue 96 LEU Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 145 ASN Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 62 ASP Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 154 ASP Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 191 THR Chi-restraints excluded: chain v1 residue 206 THR Chi-restraints excluded: chain v1 residue 215 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 17 LEU Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 165 THR Chi-restraints excluded: chain V2 residue 179 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 208 SER Chi-restraints excluded: chain V2 residue 217 ASN Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 74 GLN Chi-restraints excluded: chain v2 residue 84 LEU Chi-restraints excluded: chain v2 residue 181 LEU Chi-restraints excluded: chain v2 residue 214 ILE Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 232 ASN Chi-restraints excluded: chain O1 residue 10 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 164 MET Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 224 VAL Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 49 GLU Chi-restraints excluded: chain o1 residue 50 LEU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 94 GLN Chi-restraints excluded: chain o1 residue 102 GLU Chi-restraints excluded: chain o1 residue 104 ASP Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 174 VAL Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 8 MET Chi-restraints excluded: chain P1 residue 17 LEU Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain P1 residue 173 VAL Chi-restraints excluded: chain p1 residue 16 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 209 VAL Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 94 GLN Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 173 VAL Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 125 SER Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain p2 residue 201 ASP Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain Q1 residue 29 ASN Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 207 VAL Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain Q1 residue 241 ILE Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 53 GLU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 105 THR Chi-restraints excluded: chain Q2 residue 138 THR Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 166 VAL Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 97 LEU Chi-restraints excluded: chain q2 residue 110 ILE Chi-restraints excluded: chain q2 residue 114 ASN Chi-restraints excluded: chain q2 residue 124 VAL Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 16 THR Chi-restraints excluded: chain r residue 131 VAL Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain R1 residue 90 GLU Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 166 VAL Chi-restraints excluded: chain R1 residue 180 THR Chi-restraints excluded: chain R1 residue 225 ASN Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 70 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 16 THR Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Chi-restraints excluded: chain r2 residue 226 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 1416 optimal weight: 50.0000 chunk 165 optimal weight: 5.9990 chunk 837 optimal weight: 1.9990 chunk 1073 optimal weight: 20.0000 chunk 831 optimal weight: 20.0000 chunk 1237 optimal weight: 40.0000 chunk 820 optimal weight: 0.7980 chunk 1464 optimal weight: 30.0000 chunk 916 optimal weight: 0.9990 chunk 892 optimal weight: 20.0000 chunk 675 optimal weight: 8.9990 overall best weight: 3.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 52 ASN ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 78 GLN ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2 148 ASN ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 372 GLN ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q2 101 ASN ** R1 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.1804 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 1.003 122960 Z= 0.500 Angle : 0.668 35.373 167833 Z= 0.342 Chirality : 0.043 0.276 18700 Planarity : 0.005 0.110 21226 Dihedral : 13.765 86.324 19121 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 23.07 Ramachandran Plot: Outliers : 0.38 % Allowed : 9.41 % Favored : 90.20 % Rotamer: Outliers : 6.20 % Allowed : 21.31 % Favored : 72.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.34 (0.07), residues: 15096 helix: 0.80 (0.08), residues: 3714 sheet: -0.67 (0.08), residues: 4259 loop : -1.97 (0.07), residues: 7123 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRPp1 67 HIS 0.005 0.001 HISb1 90 PHE 0.046 0.001 PHEU1 39 TYR 0.042 0.001 TYRO2 59 ARG 0.008 0.000 ARG w 60 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2033 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 756 poor density : 1277 time to evaluate : 9.545 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: B 144 MET cc_start: 0.9133 (mtt) cc_final: 0.8803 (mmt) REVERT: B 251 PHE cc_start: 0.9596 (m-80) cc_final: 0.9269 (m-80) REVERT: B 255 MET cc_start: 0.9141 (mmm) cc_final: 0.8801 (mmt) REVERT: B 340 ASN cc_start: 0.8640 (p0) cc_final: 0.8100 (p0) REVERT: B 342 GLN cc_start: 0.8643 (mp10) cc_final: 0.8046 (mp10) REVERT: B 355 GLU cc_start: 0.9052 (pt0) cc_final: 0.8641 (pt0) REVERT: B 377 TYR cc_start: 0.8815 (m-80) cc_final: 0.8135 (m-10) REVERT: B 380 MET cc_start: 0.8176 (OUTLIER) cc_final: 0.7642 (mtm) REVERT: B 396 PHE cc_start: 0.9509 (m-80) cc_final: 0.9185 (m-10) REVERT: B 397 MET cc_start: 0.9189 (mmm) cc_final: 0.8888 (mmm) REVERT: B 463 GLU cc_start: 0.9196 (mt-10) cc_final: 0.8958 (mt-10) REVERT: O 102 GLU cc_start: 0.9374 (OUTLIER) cc_final: 0.9111 (pp20) REVERT: O 155 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.6865 (ptp-170) REVERT: P 87 MET cc_start: 0.8053 (mmm) cc_final: 0.7696 (mmm) REVERT: P 195 PHE cc_start: 0.7631 (p90) cc_final: 0.7040 (p90) REVERT: Q 55 TYR cc_start: 0.8655 (t80) cc_final: 0.8425 (t80) REVERT: Q 235 PHE cc_start: 0.4668 (OUTLIER) cc_final: 0.3895 (m-80) REVERT: R 225 ASN cc_start: -0.1860 (OUTLIER) cc_final: -0.2184 (p0) REVERT: U 10 ARG cc_start: 0.9282 (OUTLIER) cc_final: 0.8889 (ptp90) REVERT: U 101 LEU cc_start: 0.9356 (OUTLIER) cc_final: 0.9145 (tp) REVERT: V 8 MET cc_start: 0.9183 (tpp) cc_final: 0.8905 (tpp) REVERT: V 87 MET cc_start: 0.8924 (OUTLIER) cc_final: 0.8547 (mmp) REVERT: V 151 MET cc_start: 0.9287 (mmm) cc_final: 0.8892 (mmm) REVERT: W 27 GLN cc_start: 0.9116 (tm-30) cc_final: 0.8687 (tm-30) REVERT: W 32 ARG cc_start: 0.8585 (ptm160) cc_final: 0.8302 (ttp80) REVERT: W 34 GLU cc_start: 0.7891 (mp0) cc_final: 0.7162 (mp0) REVERT: W 43 LEU cc_start: 0.9784 (tp) cc_final: 0.9548 (tp) REVERT: W 56 MET cc_start: 0.8613 (tmm) cc_final: 0.8199 (tmm) REVERT: W 59 ARG cc_start: 0.9166 (mmm160) cc_final: 0.8814 (mmm160) REVERT: w 6 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8189 (mp0) REVERT: w 49 GLU cc_start: 0.9144 (pp20) cc_final: 0.8727 (pp20) REVERT: w 53 GLN cc_start: 0.9304 (tt0) cc_final: 0.8487 (pt0) REVERT: b 144 MET cc_start: 0.9121 (tpp) cc_final: 0.8875 (tpp) REVERT: b 241 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8173 (pp20) REVERT: b 256 GLU cc_start: 0.9129 (mm-30) cc_final: 0.8872 (mm-30) REVERT: b 268 GLN cc_start: 0.9360 (tp-100) cc_final: 0.8822 (tp-100) REVERT: b 277 MET cc_start: 0.9087 (tmm) cc_final: 0.8699 (tmm) REVERT: b 292 MET cc_start: 0.9443 (mpp) cc_final: 0.9081 (mpp) REVERT: b 380 MET cc_start: 0.8786 (tpp) cc_final: 0.8346 (tpp) REVERT: b 411 MET cc_start: 0.9315 (mmp) cc_final: 0.8764 (mpp) REVERT: b 416 LEU cc_start: 0.9655 (mt) cc_final: 0.9247 (mt) REVERT: b 466 MET cc_start: 0.9648 (ttp) cc_final: 0.9111 (ttp) REVERT: b 476 GLU cc_start: 0.9242 (OUTLIER) cc_final: 0.8897 (pp20) REVERT: b 484 ASP cc_start: 0.8706 (t0) cc_final: 0.8463 (t70) REVERT: f1 54 GLN cc_start: 0.7952 (mp10) cc_final: 0.7363 (mm-40) REVERT: f1 102 HIS cc_start: 0.9000 (OUTLIER) cc_final: 0.8645 (m-70) REVERT: W1 18 MET cc_start: 0.9234 (mmm) cc_final: 0.8877 (mmm) REVERT: W1 44 LYS cc_start: 0.9709 (mtpp) cc_final: 0.9382 (mtmm) REVERT: W1 45 LYS cc_start: 0.9338 (mttp) cc_final: 0.9022 (mttp) REVERT: W1 51 GLU cc_start: 0.8901 (tm-30) cc_final: 0.8278 (tm-30) REVERT: w1 45 LYS cc_start: 0.9253 (ptpp) cc_final: 0.9046 (ptpp) REVERT: w1 58 GLN cc_start: 0.8811 (OUTLIER) cc_final: 0.8565 (tm-30) REVERT: U1 134 MET cc_start: 0.8310 (pmm) cc_final: 0.7949 (pmm) REVERT: B1 204 TYR cc_start: 0.8694 (m-80) cc_final: 0.8397 (m-80) REVERT: B1 211 TYR cc_start: 0.8921 (t80) cc_final: 0.8565 (t80) REVERT: B1 257 GLN cc_start: 0.9413 (OUTLIER) cc_final: 0.9092 (mm-40) REVERT: B1 277 MET cc_start: 0.8515 (OUTLIER) cc_final: 0.8002 (ppp) REVERT: B1 292 MET cc_start: 0.9519 (mpp) cc_final: 0.9108 (mpp) REVERT: B1 380 MET cc_start: 0.8909 (tpp) cc_final: 0.8397 (mmm) REVERT: B1 411 MET cc_start: 0.9531 (tpp) cc_final: 0.9163 (mmm) REVERT: B1 453 MET cc_start: 0.8363 (tmm) cc_final: 0.8136 (tmm) REVERT: B1 481 LYS cc_start: 0.9221 (pttm) cc_final: 0.9015 (pttm) REVERT: B1 487 GLN cc_start: 0.9413 (OUTLIER) cc_final: 0.9021 (mp10) REVERT: b1 61 ASP cc_start: 0.8510 (t0) cc_final: 0.8169 (m-30) REVERT: b1 78 GLN cc_start: 0.9453 (OUTLIER) cc_final: 0.9113 (tp-100) REVERT: b1 136 MET cc_start: 0.9027 (mtp) cc_final: 0.8720 (mtp) REVERT: b1 137 MET cc_start: 0.8967 (mmm) cc_final: 0.8685 (mmm) REVERT: b1 241 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7589 (pm20) REVERT: b1 252 TYR cc_start: 0.9103 (OUTLIER) cc_final: 0.8883 (m-80) REVERT: b1 329 LYS cc_start: 0.8848 (ptmm) cc_final: 0.8466 (ptmt) REVERT: b1 356 GLN cc_start: 0.9217 (mm-40) cc_final: 0.8722 (mm-40) REVERT: f2 4 PHE cc_start: 0.8680 (OUTLIER) cc_final: 0.8368 (m-80) REVERT: f2 82 THR cc_start: 0.9290 (OUTLIER) cc_final: 0.9073 (t) REVERT: f2 105 LEU cc_start: 0.9259 (mt) cc_final: 0.9009 (mt) REVERT: W2 7 LEU cc_start: 0.9677 (OUTLIER) cc_final: 0.9405 (mm) REVERT: W2 18 MET cc_start: 0.8901 (OUTLIER) cc_final: 0.8531 (tpp) REVERT: W2 44 LYS cc_start: 0.9601 (mtmp) cc_final: 0.9327 (mtmm) REVERT: W2 45 LYS cc_start: 0.9515 (mttm) cc_final: 0.9298 (mmmt) REVERT: U2 64 GLU cc_start: 0.8583 (mp0) cc_final: 0.8118 (mp0) REVERT: U2 74 GLN cc_start: 0.9483 (OUTLIER) cc_final: 0.9236 (pm20) REVERT: U2 84 MET cc_start: 0.9283 (tpp) cc_final: 0.8863 (tpp) REVERT: U2 92 MET cc_start: 0.9230 (mmm) cc_final: 0.8966 (mmm) REVERT: B2 43 GLU cc_start: 0.8603 (mt-10) cc_final: 0.8360 (mp0) REVERT: B2 78 GLN cc_start: 0.9507 (mt0) cc_final: 0.9112 (mm-40) REVERT: B2 277 MET cc_start: 0.9455 (tmm) cc_final: 0.8995 (tmm) REVERT: B2 356 GLN cc_start: 0.9172 (mt0) cc_final: 0.8764 (mt0) REVERT: B2 371 GLU cc_start: 0.8946 (pm20) cc_final: 0.8655 (pm20) REVERT: B2 459 LYS cc_start: 0.9623 (mmtp) cc_final: 0.9393 (mmtp) REVERT: b2 36 ARG cc_start: 0.9134 (OUTLIER) cc_final: 0.8760 (ptp-170) REVERT: b2 62 ASP cc_start: 0.9438 (t0) cc_final: 0.9075 (t0) REVERT: b2 122 ASP cc_start: 0.8790 (t0) cc_final: 0.8439 (t0) REVERT: b2 144 MET cc_start: 0.8447 (tpp) cc_final: 0.8109 (tpp) REVERT: b2 268 GLN cc_start: 0.9317 (tp-100) cc_final: 0.9023 (tp-100) REVERT: b2 292 MET cc_start: 0.9476 (mmm) cc_final: 0.9094 (mpp) REVERT: b2 329 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8494 (tmtt) REVERT: b2 333 LEU cc_start: 0.9483 (pp) cc_final: 0.9249 (pp) REVERT: b2 334 MET cc_start: 0.8404 (tpp) cc_final: 0.8158 (tpp) REVERT: b2 372 GLN cc_start: 0.9451 (mt0) cc_final: 0.8833 (mt0) REVERT: b2 405 SER cc_start: 0.9731 (t) cc_final: 0.9518 (p) REVERT: b2 411 MET cc_start: 0.9802 (tpp) cc_final: 0.9573 (tpp) REVERT: b2 416 LEU cc_start: 0.9695 (OUTLIER) cc_final: 0.9272 (mm) REVERT: b2 453 MET cc_start: 0.8883 (OUTLIER) cc_final: 0.8654 (ptp) REVERT: b2 466 MET cc_start: 0.9062 (ppp) cc_final: 0.8780 (ppp) REVERT: f3 4 PHE cc_start: 0.7398 (OUTLIER) cc_final: 0.7091 (p90) REVERT: f3 16 ASP cc_start: 0.8807 (t0) cc_final: 0.8365 (t0) REVERT: f3 103 LEU cc_start: 0.9755 (OUTLIER) cc_final: 0.9322 (tm) REVERT: W3 3 ARG cc_start: 0.9077 (mmp80) cc_final: 0.8674 (mmp80) REVERT: W3 18 MET cc_start: 0.9341 (tpp) cc_final: 0.8799 (mmm) REVERT: W3 67 TYR cc_start: 0.8588 (p90) cc_final: 0.8279 (p90) REVERT: w3 21 LYS cc_start: 0.9643 (mmtt) cc_final: 0.9283 (mmtt) REVERT: w3 31 ARG cc_start: 0.8829 (OUTLIER) cc_final: 0.8537 (ptt90) REVERT: U3 68 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7681 (mm-30) REVERT: U3 84 MET cc_start: 0.8944 (ttm) cc_final: 0.7828 (ttm) REVERT: U3 100 ASP cc_start: 0.9558 (OUTLIER) cc_final: 0.9228 (p0) REVERT: U3 110 TYR cc_start: 0.8140 (t80) cc_final: 0.6187 (t80) REVERT: U3 134 MET cc_start: 0.9054 (pmm) cc_final: 0.8820 (pmm) REVERT: B3 74 ILE cc_start: 0.9713 (tt) cc_final: 0.9399 (tp) REVERT: B3 78 GLN cc_start: 0.9337 (mt0) cc_final: 0.8999 (mt0) REVERT: B3 136 MET cc_start: 0.9524 (ttm) cc_final: 0.9138 (ttm) REVERT: B3 151 LEU cc_start: 0.9377 (OUTLIER) cc_final: 0.9094 (pp) REVERT: B3 244 GLN cc_start: 0.9071 (tt0) cc_final: 0.8752 (tm-30) REVERT: B3 252 TYR cc_start: 0.8827 (t80) cc_final: 0.7815 (t80) REVERT: B3 397 MET cc_start: 0.8906 (mmm) cc_final: 0.8559 (mmm) REVERT: B3 463 GLU cc_start: 0.9104 (mt-10) cc_final: 0.8788 (mt-10) REVERT: b3 126 ILE cc_start: 0.8704 (OUTLIER) cc_final: 0.8473 (mm) REVERT: b3 181 ASN cc_start: 0.9411 (m-40) cc_final: 0.9124 (t0) REVERT: b3 252 TYR cc_start: 0.9023 (OUTLIER) cc_final: 0.8505 (m-80) REVERT: b3 258 MET cc_start: 0.9011 (ppp) cc_final: 0.8798 (ppp) REVERT: b3 285 GLU cc_start: 0.8230 (tp30) cc_final: 0.7382 (tp30) REVERT: b3 342 GLN cc_start: 0.9437 (mm110) cc_final: 0.8554 (mp10) REVERT: b3 380 MET cc_start: 0.8166 (tpp) cc_final: 0.7901 (tpp) REVERT: b3 411 MET cc_start: 0.9313 (mmm) cc_final: 0.8906 (mmm) REVERT: b3 412 PHE cc_start: 0.9275 (t80) cc_final: 0.9000 (t80) REVERT: b3 476 GLU cc_start: 0.9286 (tp30) cc_final: 0.9039 (tp30) REVERT: f4 23 MET cc_start: 0.9322 (mmt) cc_final: 0.8830 (mmt) REVERT: W4 18 MET cc_start: 0.9262 (tpt) cc_final: 0.9027 (tpt) REVERT: w4 3 ARG cc_start: 0.9602 (mmm-85) cc_final: 0.9105 (mmt90) REVERT: w4 18 MET cc_start: 0.9469 (mmm) cc_final: 0.9227 (tpt) REVERT: w4 51 GLU cc_start: 0.9477 (pt0) cc_final: 0.9101 (pt0) REVERT: w4 66 PHE cc_start: 0.8876 (m-80) cc_final: 0.8476 (m-80) REVERT: U4 59 ASP cc_start: 0.8325 (OUTLIER) cc_final: 0.7821 (p0) REVERT: U4 105 MET cc_start: 0.9358 (tmm) cc_final: 0.9037 (tmm) REVERT: U4 114 ARG cc_start: 0.8452 (ptp-110) cc_final: 0.8002 (ptp-110) REVERT: U4 117 ASP cc_start: 0.9060 (OUTLIER) cc_final: 0.8819 (p0) REVERT: U4 134 MET cc_start: 0.9004 (pmm) cc_final: 0.8776 (pmm) REVERT: B4 122 ASP cc_start: 0.7898 (t0) cc_final: 0.7505 (t0) REVERT: B4 127 ASP cc_start: 0.7796 (OUTLIER) cc_final: 0.7203 (p0) REVERT: B4 137 MET cc_start: 0.9267 (mtp) cc_final: 0.9022 (mtt) REVERT: B4 144 MET cc_start: 0.8903 (ppp) cc_final: 0.8653 (ppp) REVERT: B4 181 ASN cc_start: 0.8969 (t0) cc_final: 0.8593 (t0) REVERT: B4 224 ARG cc_start: 0.8364 (OUTLIER) cc_final: 0.8096 (ttt180) REVERT: B4 292 MET cc_start: 0.9416 (OUTLIER) cc_final: 0.8964 (mpp) REVERT: B4 342 GLN cc_start: 0.9314 (mm110) cc_final: 0.8528 (mm-40) REVERT: B4 349 ASN cc_start: 0.8788 (t0) cc_final: 0.8543 (t0) REVERT: B4 355 GLU cc_start: 0.9282 (mt-10) cc_final: 0.8709 (mt-10) REVERT: B4 447 TRP cc_start: 0.8873 (m100) cc_final: 0.8366 (m100) REVERT: B4 453 MET cc_start: 0.8196 (tpp) cc_final: 0.7592 (tpp) REVERT: b4 75 GLN cc_start: 0.9042 (tp40) cc_final: 0.8781 (tp-100) REVERT: b4 144 MET cc_start: 0.9079 (mtm) cc_final: 0.8775 (ptp) REVERT: b4 230 ARG cc_start: 0.9087 (ttp-110) cc_final: 0.8578 (ptm160) REVERT: b4 252 TYR cc_start: 0.9070 (OUTLIER) cc_final: 0.7952 (t80) REVERT: b4 255 MET cc_start: 0.9589 (pmm) cc_final: 0.9157 (pmm) REVERT: b4 397 MET cc_start: 0.8614 (mmm) cc_final: 0.8383 (mmm) REVERT: b4 411 MET cc_start: 0.9465 (mmm) cc_final: 0.9212 (mmm) REVERT: b4 453 MET cc_start: 0.8685 (OUTLIER) cc_final: 0.8387 (tmm) REVERT: b4 459 LYS cc_start: 0.9286 (mtmm) cc_final: 0.8875 (pttp) REVERT: b4 476 GLU cc_start: 0.9648 (tm-30) cc_final: 0.9445 (tp30) REVERT: b4 478 GLU cc_start: 0.9272 (mm-30) cc_final: 0.8950 (mm-30) REVERT: f5 86 GLU cc_start: 0.9070 (OUTLIER) cc_final: 0.8802 (tm-30) REVERT: W5 3 ARG cc_start: 0.9653 (mmp80) cc_final: 0.9407 (mmp80) REVERT: W5 51 GLU cc_start: 0.9565 (tp30) cc_final: 0.9070 (tp30) REVERT: W5 56 MET cc_start: 0.7313 (tmm) cc_final: 0.6093 (tmm) REVERT: W5 66 PHE cc_start: 0.9430 (m-80) cc_final: 0.8984 (m-80) REVERT: w5 18 MET cc_start: 0.9573 (mmm) cc_final: 0.9022 (mmm) REVERT: w5 25 THR cc_start: 0.9258 (OUTLIER) cc_final: 0.8841 (t) REVERT: w5 45 LYS cc_start: 0.9724 (ptpp) cc_final: 0.9460 (ptpp) REVERT: w5 56 MET cc_start: 0.8834 (tmm) cc_final: 0.8295 (tmm) REVERT: w5 59 ARG cc_start: 0.8856 (mmm160) cc_final: 0.8580 (mmm160) REVERT: U5 4 MET cc_start: 0.6946 (OUTLIER) cc_final: 0.6679 (pmt) REVERT: U5 39 PHE cc_start: 0.8066 (OUTLIER) cc_final: 0.6585 (m-80) REVERT: U5 84 MET cc_start: 0.8763 (tmm) cc_final: 0.8521 (tmm) REVERT: U5 113 ARG cc_start: 0.8345 (ptm-80) cc_final: 0.7995 (ptm-80) REVERT: B5 136 MET cc_start: 0.9346 (mtp) cc_final: 0.8839 (mtp) REVERT: B5 137 MET cc_start: 0.9296 (mmm) cc_final: 0.9004 (mmm) REVERT: B5 150 GLU cc_start: 0.7581 (pm20) cc_final: 0.7083 (pm20) REVERT: B5 170 ARG cc_start: 0.8553 (ttm-80) cc_final: 0.8175 (ttm-80) REVERT: B5 252 TYR cc_start: 0.8872 (m-80) cc_final: 0.7669 (m-80) REVERT: B5 285 GLU cc_start: 0.9122 (tp30) cc_final: 0.8832 (tp30) REVERT: B5 377 TYR cc_start: 0.8803 (m-80) cc_final: 0.8474 (m-10) REVERT: B5 423 ARG cc_start: 0.9283 (mtm-85) cc_final: 0.8943 (mmm-85) REVERT: B5 498 MET cc_start: 0.9673 (pmm) cc_final: 0.9469 (pmm) REVERT: b5 134 PHE cc_start: 0.8983 (t80) cc_final: 0.8708 (t80) REVERT: b5 136 MET cc_start: 0.9186 (OUTLIER) cc_final: 0.8416 (pmm) REVERT: b5 137 MET cc_start: 0.9354 (tpp) cc_final: 0.8994 (tpp) REVERT: b5 194 GLN cc_start: 0.9156 (OUTLIER) cc_final: 0.8890 (tp-100) REVERT: b5 215 MET cc_start: 0.5831 (ppp) cc_final: 0.4940 (ppp) REVERT: b5 277 MET cc_start: 0.8845 (tpp) cc_final: 0.8582 (tpp) REVERT: b5 292 MET cc_start: 0.9554 (mtm) cc_final: 0.9265 (mtm) REVERT: b5 349 ASN cc_start: 0.9316 (OUTLIER) cc_final: 0.8582 (p0) REVERT: b5 498 MET cc_start: 0.9455 (OUTLIER) cc_final: 0.9002 (ptt) REVERT: v 75 LYS cc_start: 0.9474 (OUTLIER) cc_final: 0.9161 (mtmm) REVERT: v 87 MET cc_start: 0.8434 (mmm) cc_final: 0.7460 (mmm) REVERT: V1 8 MET cc_start: 0.9220 (tpp) cc_final: 0.8841 (tpp) REVERT: V2 8 MET cc_start: 0.9225 (mmm) cc_final: 0.8761 (mmm) REVERT: v2 53 GLU cc_start: 0.8248 (tm-30) cc_final: 0.8044 (tm-30) REVERT: v2 59 TYR cc_start: 0.9239 (m-80) cc_final: 0.8727 (m-80) REVERT: o 64 ASP cc_start: 0.8169 (t0) cc_final: 0.7869 (t0) REVERT: o 87 MET cc_start: 0.9028 (mmt) cc_final: 0.8653 (mmt) REVERT: O1 8 MET cc_start: 0.9408 (mmm) cc_final: 0.9053 (mmm) REVERT: O1 87 MET cc_start: 0.8673 (mmm) cc_final: 0.8236 (mmm) REVERT: O1 151 MET cc_start: 0.7695 (pmm) cc_final: 0.6843 (pmm) REVERT: O1 224 VAL cc_start: 0.2405 (OUTLIER) cc_final: 0.2066 (t) REVERT: o1 8 MET cc_start: 0.8891 (mmm) cc_final: 0.8643 (mmm) REVERT: o1 94 GLN cc_start: 0.9353 (OUTLIER) cc_final: 0.9039 (mp10) REVERT: o1 102 GLU cc_start: 0.8662 (OUTLIER) cc_final: 0.8305 (pp20) REVERT: o1 151 MET cc_start: 0.9476 (tpp) cc_final: 0.8978 (tpp) REVERT: O2 87 MET cc_start: 0.8139 (mmp) cc_final: 0.7369 (mmt) REVERT: O2 148 ARG cc_start: 0.9474 (OUTLIER) cc_final: 0.8766 (tmm-80) REVERT: O2 173 VAL cc_start: 0.1474 (OUTLIER) cc_final: 0.1230 (m) REVERT: o2 8 MET cc_start: 0.9442 (mmm) cc_final: 0.9102 (mmm) REVERT: o2 195 PHE cc_start: 0.7934 (p90) cc_final: 0.7587 (p90) REVERT: P1 49 GLU cc_start: 0.8681 (OUTLIER) cc_final: 0.8422 (tm-30) REVERT: p1 59 TYR cc_start: 0.8702 (m-80) cc_final: 0.8259 (m-80) REVERT: p1 151 MET cc_start: 0.9038 (pmm) cc_final: 0.8561 (pmm) REVERT: p1 164 MET cc_start: 0.7755 (tpp) cc_final: 0.7475 (tpp) REVERT: p1 195 PHE cc_start: 0.5491 (OUTLIER) cc_final: 0.4312 (p90) REVERT: P2 87 MET cc_start: 0.7412 (mmt) cc_final: 0.6945 (mmt) REVERT: P2 173 VAL cc_start: -0.2608 (OUTLIER) cc_final: -0.2875 (m) REVERT: p2 8 MET cc_start: 0.9536 (mmt) cc_final: 0.9334 (mmp) REVERT: q 87 MET cc_start: 0.7349 (OUTLIER) cc_final: 0.6980 (ppp) REVERT: Q1 87 MET cc_start: 0.5597 (tpp) cc_final: 0.5354 (tpp) REVERT: Q1 151 MET cc_start: 0.5106 (tmt) cc_final: 0.4718 (tmt) REVERT: q1 55 TYR cc_start: 0.9349 (p90) cc_final: 0.8828 (p90) REVERT: q1 96 LEU cc_start: 0.9561 (tp) cc_final: 0.9197 (pp) REVERT: Q2 53 GLU cc_start: 0.8854 (OUTLIER) cc_final: 0.8361 (pm20) REVERT: Q2 164 MET cc_start: 0.1481 (tmt) cc_final: 0.0920 (tmt) REVERT: q2 164 MET cc_start: 0.1861 (tmm) cc_final: 0.1598 (tmm) REVERT: r 192 ASP cc_start: -0.1992 (OUTLIER) cc_final: -0.2630 (t70) REVERT: r1 164 MET cc_start: 0.1381 (ppp) cc_final: -0.1848 (mtt) REVERT: r1 212 MET cc_start: 0.5255 (tpp) cc_final: 0.3341 (ptp) REVERT: r2 87 MET cc_start: 0.6163 (pmm) cc_final: 0.5932 (pmm) outliers start: 756 outliers final: 598 residues processed: 1870 average time/residue: 0.9332 time to fit residues: 3112.5304 Evaluate side-chains 1901 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 660 poor density : 1241 time to evaluate : 8.458 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 52 ASN Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 123 CYS Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 57 ASP Chi-restraints excluded: chain O residue 61 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 93 GLN Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 180 THR Chi-restraints excluded: chain O residue 196 ARG Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 41 LYS Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 68 THR Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 235 PHE Chi-restraints excluded: chain R residue 15 THR Chi-restraints excluded: chain R residue 131 VAL Chi-restraints excluded: chain R residue 162 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 52 THR Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 111 ASP Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 165 THR Chi-restraints excluded: chain V residue 191 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 79 ASP Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 6 GLU Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 241 GLU Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 269 LEU Chi-restraints excluded: chain b residue 287 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 341 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 458 LEU Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 7 LEU Chi-restraints excluded: chain f1 residue 42 VAL Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 81 LEU Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 17 LEU Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 27 GLN Chi-restraints excluded: chain W1 residue 28 LYS Chi-restraints excluded: chain W1 residue 38 THR Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain w1 residue 58 GLN Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 52 ASN Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 154 GLN Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 257 GLN Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 277 MET Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 337 ASP Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain B1 residue 487 GLN Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 54 THR Chi-restraints excluded: chain b1 residue 78 GLN Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 252 TYR Chi-restraints excluded: chain b1 residue 255 MET Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 48 ASN Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 2 THR Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 14 LEU Chi-restraints excluded: chain W2 residue 18 MET Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 40 VAL Chi-restraints excluded: chain W2 residue 43 LEU Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain W2 residue 57 THR Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 26 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 38 THR Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 36 GLU Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain U2 residue 105 MET Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 77 HIS Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 172 VAL Chi-restraints excluded: chain B2 residue 178 SER Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 273 ILE Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 407 GLN Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 36 ARG Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 81 ILE Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 136 MET Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 222 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 273 ILE Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 384 THR Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 93 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 105 LEU Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 68 VAL Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 42 ASP Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain w3 residue 68 VAL Chi-restraints excluded: chain U3 residue 19 LYS Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 52 ASN Chi-restraints excluded: chain B3 residue 61 ASP Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 151 LEU Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 341 LEU Chi-restraints excluded: chain B3 residue 349 ASN Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 453 MET Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 126 ILE Chi-restraints excluded: chain b3 residue 156 THR Chi-restraints excluded: chain b3 residue 164 LEU Chi-restraints excluded: chain b3 residue 171 MET Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 268 GLN Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 337 ASP Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 366 LEU Chi-restraints excluded: chain b3 residue 388 SER Chi-restraints excluded: chain b3 residue 414 CYS Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 79 ASP Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 42 ASP Chi-restraints excluded: chain w4 residue 7 LEU Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 47 THR Chi-restraints excluded: chain U4 residue 57 ASP Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 111 ASP Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 25 HIS Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 167 THR Chi-restraints excluded: chain B4 residue 224 ARG Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 261 LEU Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 372 GLN Chi-restraints excluded: chain B4 residue 384 THR Chi-restraints excluded: chain B4 residue 425 VAL Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 472 LEU Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 122 ASP Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 337 ASP Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 446 ASP Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 68 VAL Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 16 ASP Chi-restraints excluded: chain w5 residue 17 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 25 THR Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 57 THR Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain U5 residue 122 SER Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 39 ASN Chi-restraints excluded: chain B5 residue 45 VAL Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 181 ASN Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 207 SER Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 343 THR Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 413 LEU Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 125 CYS Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 202 LEU Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 349 ASN Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 414 CYS Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 446 ASP Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 75 LYS Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 51 THR Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 145 ASN Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 190 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 62 ASP Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 154 ASP Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 191 THR Chi-restraints excluded: chain v1 residue 206 THR Chi-restraints excluded: chain v1 residue 215 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 33 ASP Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 179 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 208 SER Chi-restraints excluded: chain V2 residue 214 ILE Chi-restraints excluded: chain V2 residue 217 ASN Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 74 GLN Chi-restraints excluded: chain v2 residue 84 LEU Chi-restraints excluded: chain v2 residue 181 LEU Chi-restraints excluded: chain v2 residue 214 ILE Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 116 THR Chi-restraints excluded: chain o residue 125 SER Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 224 VAL Chi-restraints excluded: chain o residue 232 ASN Chi-restraints excluded: chain O1 residue 10 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 164 MET Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 224 VAL Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 49 GLU Chi-restraints excluded: chain o1 residue 50 LEU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 94 GLN Chi-restraints excluded: chain o1 residue 102 GLU Chi-restraints excluded: chain o1 residue 104 ASP Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain o1 residue 214 ILE Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 174 VAL Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 219 VAL Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 17 LEU Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain P1 residue 173 VAL Chi-restraints excluded: chain p1 residue 16 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 159 THR Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 209 VAL Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 173 VAL Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain P2 residue 226 ILE Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 15 THR Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 125 SER Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain p2 residue 201 ASP Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain q residue 224 VAL Chi-restraints excluded: chain Q1 residue 29 ASN Chi-restraints excluded: chain Q1 residue 46 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 207 VAL Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain Q1 residue 241 ILE Chi-restraints excluded: chain Q1 residue 242 THR Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 53 GLU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 105 THR Chi-restraints excluded: chain Q2 residue 138 THR Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 166 VAL Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 110 ILE Chi-restraints excluded: chain q2 residue 114 ASN Chi-restraints excluded: chain q2 residue 124 VAL Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 16 THR Chi-restraints excluded: chain r residue 131 VAL Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain r residue 216 VAL Chi-restraints excluded: chain R1 residue 90 GLU Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 166 VAL Chi-restraints excluded: chain R1 residue 180 THR Chi-restraints excluded: chain R1 residue 225 ASN Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 70 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 16 THR Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Chi-restraints excluded: chain r2 residue 226 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 905 optimal weight: 4.9990 chunk 584 optimal weight: 9.9990 chunk 874 optimal weight: 20.0000 chunk 441 optimal weight: 9.9990 chunk 287 optimal weight: 10.0000 chunk 283 optimal weight: 4.9990 chunk 930 optimal weight: 8.9990 chunk 997 optimal weight: 5.9990 chunk 723 optimal weight: 9.9990 chunk 136 optimal weight: 0.0980 chunk 1150 optimal weight: 20.0000 overall best weight: 5.0188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 52 ASN ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 145 HIS B 356 GLN ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 74 GLN ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 78 GLN ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 53 GLN ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P2 94 GLN ** R1 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8073 moved from start: 0.1888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 1.005 122960 Z= 0.519 Angle : 0.685 35.391 167833 Z= 0.352 Chirality : 0.044 0.389 18700 Planarity : 0.005 0.111 21226 Dihedral : 13.786 86.076 19112 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 24.78 Ramachandran Plot: Outliers : 0.36 % Allowed : 9.74 % Favored : 89.90 % Rotamer: Outliers : 6.08 % Allowed : 21.63 % Favored : 72.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.37 (0.07), residues: 15096 helix: 0.76 (0.08), residues: 3714 sheet: -0.70 (0.08), residues: 4256 loop : -1.97 (0.07), residues: 7126 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.066 0.001 TRPb4 219 HIS 0.007 0.001 HISb1 90 PHE 0.038 0.001 PHEU1 39 TYR 0.042 0.002 TYRO2 59 ARG 0.009 0.000 ARGw1 3 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1984 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 741 poor density : 1243 time to evaluate : 9.678 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: B 137 MET cc_start: 0.9583 (tpp) cc_final: 0.9343 (tpp) REVERT: B 144 MET cc_start: 0.9126 (mtt) cc_final: 0.8896 (mmt) REVERT: B 340 ASN cc_start: 0.8596 (p0) cc_final: 0.8180 (p0) REVERT: B 342 GLN cc_start: 0.8628 (mp10) cc_final: 0.8229 (mp10) REVERT: B 355 GLU cc_start: 0.9010 (pt0) cc_final: 0.8623 (pt0) REVERT: B 377 TYR cc_start: 0.8848 (m-80) cc_final: 0.8044 (m-10) REVERT: B 380 MET cc_start: 0.8212 (OUTLIER) cc_final: 0.7687 (mtm) REVERT: B 396 PHE cc_start: 0.9511 (m-80) cc_final: 0.9183 (m-10) REVERT: B 397 MET cc_start: 0.9188 (mmm) cc_final: 0.8868 (mmm) REVERT: B 453 MET cc_start: 0.8940 (tmm) cc_final: 0.8686 (tmm) REVERT: B 463 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8974 (mt-10) REVERT: O 102 GLU cc_start: 0.9369 (OUTLIER) cc_final: 0.9109 (pp20) REVERT: O 155 ARG cc_start: 0.7767 (OUTLIER) cc_final: 0.6853 (ptp-170) REVERT: P 87 MET cc_start: 0.8016 (mmm) cc_final: 0.7653 (mmm) REVERT: P 195 PHE cc_start: 0.7609 (p90) cc_final: 0.7054 (p90) REVERT: Q 55 TYR cc_start: 0.8684 (t80) cc_final: 0.8458 (t80) REVERT: Q 235 PHE cc_start: 0.4652 (OUTLIER) cc_final: 0.3877 (m-80) REVERT: R 225 ASN cc_start: -0.2188 (OUTLIER) cc_final: -0.2456 (p0) REVERT: U 10 ARG cc_start: 0.9308 (OUTLIER) cc_final: 0.8902 (ptp90) REVERT: U 101 LEU cc_start: 0.9372 (OUTLIER) cc_final: 0.9156 (tp) REVERT: V 8 MET cc_start: 0.9218 (tpp) cc_final: 0.8953 (tpp) REVERT: V 87 MET cc_start: 0.8938 (OUTLIER) cc_final: 0.8554 (mmp) REVERT: V 151 MET cc_start: 0.9285 (mmm) cc_final: 0.8911 (mmm) REVERT: W 27 GLN cc_start: 0.9126 (tm-30) cc_final: 0.8559 (tm-30) REVERT: W 32 ARG cc_start: 0.8608 (ptm160) cc_final: 0.8079 (ttp80) REVERT: W 34 GLU cc_start: 0.7887 (mp0) cc_final: 0.7376 (mp0) REVERT: W 56 MET cc_start: 0.8609 (tmm) cc_final: 0.8196 (tmm) REVERT: W 59 ARG cc_start: 0.9181 (mmm160) cc_final: 0.8814 (mmm160) REVERT: w 18 MET cc_start: 0.9487 (ptm) cc_final: 0.9139 (ptm) REVERT: w 49 GLU cc_start: 0.9160 (pp20) cc_final: 0.8721 (pp20) REVERT: w 53 GLN cc_start: 0.9297 (tt0) cc_final: 0.8551 (pt0) REVERT: b 241 GLU cc_start: 0.8480 (OUTLIER) cc_final: 0.8071 (pp20) REVERT: b 256 GLU cc_start: 0.9133 (mm-30) cc_final: 0.8858 (mm-30) REVERT: b 268 GLN cc_start: 0.9357 (tp-100) cc_final: 0.8816 (tp-100) REVERT: b 277 MET cc_start: 0.9091 (tmm) cc_final: 0.8711 (tmm) REVERT: b 292 MET cc_start: 0.9450 (mpp) cc_final: 0.9168 (mpp) REVERT: b 380 MET cc_start: 0.8698 (tpp) cc_final: 0.8261 (tpp) REVERT: b 407 GLN cc_start: 0.9684 (tt0) cc_final: 0.9047 (tm-30) REVERT: b 411 MET cc_start: 0.9318 (mmp) cc_final: 0.8931 (mmt) REVERT: b 416 LEU cc_start: 0.9665 (mt) cc_final: 0.9263 (mt) REVERT: b 466 MET cc_start: 0.9642 (ttp) cc_final: 0.9091 (ttp) REVERT: b 476 GLU cc_start: 0.9104 (OUTLIER) cc_final: 0.8726 (pp20) REVERT: b 477 LYS cc_start: 0.9429 (mmmt) cc_final: 0.9159 (mmmt) REVERT: b 484 ASP cc_start: 0.8725 (t0) cc_final: 0.8475 (t70) REVERT: f1 54 GLN cc_start: 0.7976 (mp10) cc_final: 0.7394 (mm-40) REVERT: f1 102 HIS cc_start: 0.9007 (OUTLIER) cc_final: 0.8664 (m-70) REVERT: W1 18 MET cc_start: 0.9257 (mmm) cc_final: 0.8900 (mmm) REVERT: W1 44 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9448 (mtmm) REVERT: w1 45 LYS cc_start: 0.9256 (ptpp) cc_final: 0.9048 (ptpp) REVERT: w1 58 GLN cc_start: 0.8828 (OUTLIER) cc_final: 0.8560 (tm-30) REVERT: U1 20 HIS cc_start: 0.9103 (OUTLIER) cc_final: 0.8807 (t-90) REVERT: U1 134 MET cc_start: 0.8218 (pmm) cc_final: 0.7853 (pmm) REVERT: B1 129 GLU cc_start: 0.8714 (pm20) cc_final: 0.8460 (pm20) REVERT: B1 204 TYR cc_start: 0.8715 (m-80) cc_final: 0.8417 (m-80) REVERT: B1 211 TYR cc_start: 0.8937 (t80) cc_final: 0.8577 (t80) REVERT: B1 277 MET cc_start: 0.8515 (OUTLIER) cc_final: 0.8003 (ppp) REVERT: B1 292 MET cc_start: 0.9505 (mpp) cc_final: 0.9063 (mpp) REVERT: B1 380 MET cc_start: 0.8857 (tpp) cc_final: 0.8472 (mmm) REVERT: B1 481 LYS cc_start: 0.9256 (pttm) cc_final: 0.9055 (pttm) REVERT: B1 487 GLN cc_start: 0.9460 (OUTLIER) cc_final: 0.9055 (mp10) REVERT: b1 61 ASP cc_start: 0.8490 (t0) cc_final: 0.8144 (m-30) REVERT: b1 78 GLN cc_start: 0.9452 (OUTLIER) cc_final: 0.9074 (tp40) REVERT: b1 136 MET cc_start: 0.9029 (mtp) cc_final: 0.8726 (mtp) REVERT: b1 137 MET cc_start: 0.8955 (mmm) cc_final: 0.8645 (mmm) REVERT: b1 171 MET cc_start: 0.8896 (tpt) cc_final: 0.8679 (tpt) REVERT: b1 241 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7541 (pm20) REVERT: b1 329 LYS cc_start: 0.8821 (ptmm) cc_final: 0.8427 (ptmt) REVERT: f2 4 PHE cc_start: 0.8715 (OUTLIER) cc_final: 0.8408 (m-80) REVERT: f2 82 THR cc_start: 0.9305 (OUTLIER) cc_final: 0.9086 (t) REVERT: f2 105 LEU cc_start: 0.9278 (mt) cc_final: 0.9022 (mt) REVERT: W2 7 LEU cc_start: 0.9687 (OUTLIER) cc_final: 0.9422 (mm) REVERT: W2 18 MET cc_start: 0.8923 (OUTLIER) cc_final: 0.8541 (tpp) REVERT: W2 44 LYS cc_start: 0.9613 (mtmp) cc_final: 0.9394 (mtmm) REVERT: W2 45 LYS cc_start: 0.9514 (mttm) cc_final: 0.9301 (mmmt) REVERT: w2 3 ARG cc_start: 0.9737 (mmp80) cc_final: 0.9480 (mmp80) REVERT: U2 64 GLU cc_start: 0.8592 (mp0) cc_final: 0.8124 (mp0) REVERT: U2 74 GLN cc_start: 0.9511 (OUTLIER) cc_final: 0.9293 (pm20) REVERT: U2 84 MET cc_start: 0.9294 (tpp) cc_final: 0.8819 (tpp) REVERT: U2 92 MET cc_start: 0.9281 (mmm) cc_final: 0.9027 (mmm) REVERT: B2 43 GLU cc_start: 0.8617 (mt-10) cc_final: 0.8375 (mp0) REVERT: B2 78 GLN cc_start: 0.9516 (mt0) cc_final: 0.9107 (mm-40) REVERT: B2 277 MET cc_start: 0.9452 (tmm) cc_final: 0.8982 (tmm) REVERT: B2 356 GLN cc_start: 0.9178 (mt0) cc_final: 0.8774 (mt0) REVERT: B2 371 GLU cc_start: 0.8934 (pm20) cc_final: 0.8623 (pm20) REVERT: B2 459 LYS cc_start: 0.9625 (mmtp) cc_final: 0.9395 (mmtp) REVERT: b2 36 ARG cc_start: 0.9156 (OUTLIER) cc_final: 0.8798 (ptp-170) REVERT: b2 62 ASP cc_start: 0.9448 (t0) cc_final: 0.9095 (t0) REVERT: b2 122 ASP cc_start: 0.8817 (t0) cc_final: 0.8475 (t0) REVERT: b2 144 MET cc_start: 0.8432 (tpp) cc_final: 0.8095 (tpp) REVERT: b2 268 GLN cc_start: 0.9308 (tp-100) cc_final: 0.9007 (tp-100) REVERT: b2 329 LYS cc_start: 0.8851 (OUTLIER) cc_final: 0.8444 (tmtt) REVERT: b2 333 LEU cc_start: 0.9467 (pp) cc_final: 0.9207 (pp) REVERT: b2 334 MET cc_start: 0.8446 (tpp) cc_final: 0.8215 (tpp) REVERT: b2 405 SER cc_start: 0.9731 (t) cc_final: 0.9509 (p) REVERT: b2 411 MET cc_start: 0.9772 (tpp) cc_final: 0.9293 (mmm) REVERT: b2 453 MET cc_start: 0.8871 (OUTLIER) cc_final: 0.8639 (ptp) REVERT: b2 466 MET cc_start: 0.9067 (ppp) cc_final: 0.8776 (ppp) REVERT: f3 4 PHE cc_start: 0.7370 (OUTLIER) cc_final: 0.7072 (p90) REVERT: f3 16 ASP cc_start: 0.8824 (t0) cc_final: 0.8358 (t0) REVERT: f3 103 LEU cc_start: 0.9759 (OUTLIER) cc_final: 0.9313 (tm) REVERT: W3 3 ARG cc_start: 0.9090 (mmp80) cc_final: 0.8690 (mmp80) REVERT: W3 18 MET cc_start: 0.9356 (tpp) cc_final: 0.8827 (mmm) REVERT: W3 34 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.8345 (pm20) REVERT: W3 67 TYR cc_start: 0.8555 (p90) cc_final: 0.8257 (p90) REVERT: w3 21 LYS cc_start: 0.9653 (mmtt) cc_final: 0.9296 (mmtt) REVERT: w3 31 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.8533 (ptt90) REVERT: U3 68 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7690 (mm-30) REVERT: U3 100 ASP cc_start: 0.9557 (OUTLIER) cc_final: 0.9216 (p0) REVERT: U3 110 TYR cc_start: 0.8178 (t80) cc_final: 0.7960 (t80) REVERT: U3 134 MET cc_start: 0.9029 (pmm) cc_final: 0.8758 (pmm) REVERT: B3 78 GLN cc_start: 0.9348 (mt0) cc_final: 0.9076 (mt0) REVERT: B3 151 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9091 (pp) REVERT: B3 252 TYR cc_start: 0.8882 (t80) cc_final: 0.7837 (t80) REVERT: B3 355 GLU cc_start: 0.9511 (tt0) cc_final: 0.9292 (pt0) REVERT: B3 397 MET cc_start: 0.8914 (mmm) cc_final: 0.8563 (mmm) REVERT: B3 463 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8769 (mt-10) REVERT: b3 181 ASN cc_start: 0.9431 (m-40) cc_final: 0.9202 (t0) REVERT: b3 252 TYR cc_start: 0.9072 (OUTLIER) cc_final: 0.8557 (m-80) REVERT: b3 258 MET cc_start: 0.9012 (ppp) cc_final: 0.8791 (ppp) REVERT: b3 285 GLU cc_start: 0.8079 (tp30) cc_final: 0.7421 (tp30) REVERT: b3 334 MET cc_start: 0.9421 (tpp) cc_final: 0.9102 (tpp) REVERT: b3 342 GLN cc_start: 0.9450 (mm110) cc_final: 0.8844 (mm-40) REVERT: b3 380 MET cc_start: 0.8168 (tpp) cc_final: 0.7910 (tpp) REVERT: b3 411 MET cc_start: 0.9329 (mmm) cc_final: 0.8934 (mmm) REVERT: b3 412 PHE cc_start: 0.9291 (t80) cc_final: 0.9012 (t80) REVERT: b3 476 GLU cc_start: 0.9281 (tp30) cc_final: 0.9035 (tp30) REVERT: f4 23 MET cc_start: 0.9313 (mmt) cc_final: 0.8815 (mmt) REVERT: w4 3 ARG cc_start: 0.9604 (mmm-85) cc_final: 0.9090 (mmt90) REVERT: w4 18 MET cc_start: 0.9445 (mmm) cc_final: 0.9218 (tpt) REVERT: w4 51 GLU cc_start: 0.9487 (pt0) cc_final: 0.9265 (pt0) REVERT: w4 66 PHE cc_start: 0.8888 (m-80) cc_final: 0.8459 (m-80) REVERT: U4 59 ASP cc_start: 0.8302 (OUTLIER) cc_final: 0.7786 (p0) REVERT: U4 105 MET cc_start: 0.9376 (tmm) cc_final: 0.9073 (tmm) REVERT: U4 117 ASP cc_start: 0.9066 (OUTLIER) cc_final: 0.8812 (p0) REVERT: U4 134 MET cc_start: 0.8936 (pmm) cc_final: 0.8672 (pmm) REVERT: B4 122 ASP cc_start: 0.7962 (t0) cc_final: 0.7581 (t0) REVERT: B4 127 ASP cc_start: 0.7832 (OUTLIER) cc_final: 0.7199 (p0) REVERT: B4 137 MET cc_start: 0.9281 (mtp) cc_final: 0.9041 (mtt) REVERT: B4 144 MET cc_start: 0.8900 (ppp) cc_final: 0.8650 (ppp) REVERT: B4 181 ASN cc_start: 0.9001 (t0) cc_final: 0.8620 (t0) REVERT: B4 292 MET cc_start: 0.9447 (OUTLIER) cc_final: 0.8970 (mpp) REVERT: B4 342 GLN cc_start: 0.9343 (mm110) cc_final: 0.8560 (mm-40) REVERT: B4 349 ASN cc_start: 0.8809 (t0) cc_final: 0.8573 (t0) REVERT: B4 355 GLU cc_start: 0.9299 (mt-10) cc_final: 0.8733 (mt-10) REVERT: B4 372 GLN cc_start: 0.9540 (OUTLIER) cc_final: 0.9197 (pp30) REVERT: B4 447 TRP cc_start: 0.8889 (m100) cc_final: 0.8357 (m100) REVERT: B4 453 MET cc_start: 0.8264 (tpp) cc_final: 0.7636 (tpp) REVERT: b4 144 MET cc_start: 0.9080 (mtm) cc_final: 0.8784 (ptp) REVERT: b4 230 ARG cc_start: 0.9109 (ttp-110) cc_final: 0.8617 (ptm160) REVERT: b4 252 TYR cc_start: 0.9094 (OUTLIER) cc_final: 0.7949 (t80) REVERT: b4 255 MET cc_start: 0.9581 (pmm) cc_final: 0.9191 (pmm) REVERT: b4 258 MET cc_start: 0.9273 (ttm) cc_final: 0.8746 (mmm) REVERT: b4 397 MET cc_start: 0.8603 (mmm) cc_final: 0.8384 (mmm) REVERT: b4 411 MET cc_start: 0.9461 (mmm) cc_final: 0.9209 (mmm) REVERT: b4 453 MET cc_start: 0.8747 (OUTLIER) cc_final: 0.8496 (tmm) REVERT: b4 459 LYS cc_start: 0.9315 (mtmm) cc_final: 0.8911 (pttp) REVERT: b4 466 MET cc_start: 0.9362 (ppp) cc_final: 0.9099 (ppp) REVERT: b4 476 GLU cc_start: 0.9666 (tm-30) cc_final: 0.9454 (tp30) REVERT: b4 478 GLU cc_start: 0.9220 (mm-30) cc_final: 0.8889 (mm-30) REVERT: f5 86 GLU cc_start: 0.9080 (OUTLIER) cc_final: 0.8847 (tm-30) REVERT: W5 3 ARG cc_start: 0.9643 (mmp80) cc_final: 0.9399 (mmp80) REVERT: W5 51 GLU cc_start: 0.9586 (tp30) cc_final: 0.9150 (tp30) REVERT: W5 56 MET cc_start: 0.7463 (tmm) cc_final: 0.6293 (tmm) REVERT: W5 66 PHE cc_start: 0.9446 (m-80) cc_final: 0.8999 (m-80) REVERT: w5 25 THR cc_start: 0.9268 (OUTLIER) cc_final: 0.9019 (t) REVERT: w5 45 LYS cc_start: 0.9721 (ptpp) cc_final: 0.9426 (ptpp) REVERT: w5 56 MET cc_start: 0.8853 (tmm) cc_final: 0.8297 (tmm) REVERT: w5 59 ARG cc_start: 0.8841 (mmm160) cc_final: 0.8559 (mmm160) REVERT: U5 4 MET cc_start: 0.6975 (OUTLIER) cc_final: 0.6669 (pmt) REVERT: U5 30 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.7130 (tmm160) REVERT: U5 39 PHE cc_start: 0.8129 (OUTLIER) cc_final: 0.6559 (m-80) REVERT: U5 113 ARG cc_start: 0.8321 (ptm-80) cc_final: 0.8004 (ptm-80) REVERT: B5 135 THR cc_start: 0.9803 (OUTLIER) cc_final: 0.9541 (p) REVERT: B5 136 MET cc_start: 0.9330 (mtp) cc_final: 0.8820 (mtp) REVERT: B5 137 MET cc_start: 0.9288 (mmm) cc_final: 0.9001 (mmm) REVERT: B5 150 GLU cc_start: 0.7663 (pm20) cc_final: 0.7155 (pm20) REVERT: B5 170 ARG cc_start: 0.8538 (ttm-80) cc_final: 0.8229 (ttm-80) REVERT: B5 252 TYR cc_start: 0.8895 (m-80) cc_final: 0.7672 (m-80) REVERT: B5 257 GLN cc_start: 0.9611 (OUTLIER) cc_final: 0.9326 (mm-40) REVERT: B5 285 GLU cc_start: 0.9115 (tp30) cc_final: 0.8828 (tp30) REVERT: B5 377 TYR cc_start: 0.8820 (m-80) cc_final: 0.8480 (m-10) REVERT: B5 423 ARG cc_start: 0.9278 (mtm-85) cc_final: 0.8945 (mmm-85) REVERT: B5 430 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8693 (tptp) REVERT: B5 498 MET cc_start: 0.9691 (pmm) cc_final: 0.9484 (pmm) REVERT: b5 134 PHE cc_start: 0.9019 (t80) cc_final: 0.8782 (t80) REVERT: b5 136 MET cc_start: 0.9210 (OUTLIER) cc_final: 0.8437 (pmm) REVERT: b5 137 MET cc_start: 0.9352 (tpp) cc_final: 0.9007 (tpp) REVERT: b5 194 GLN cc_start: 0.9163 (OUTLIER) cc_final: 0.8921 (tp-100) REVERT: b5 215 MET cc_start: 0.5904 (ppp) cc_final: 0.5008 (ppp) REVERT: b5 277 MET cc_start: 0.8879 (tpp) cc_final: 0.8506 (tpp) REVERT: b5 292 MET cc_start: 0.9546 (mtm) cc_final: 0.9326 (mtm) REVERT: b5 334 MET cc_start: 0.8999 (mmm) cc_final: 0.8688 (mmm) REVERT: b5 349 ASN cc_start: 0.9319 (OUTLIER) cc_final: 0.8595 (p0) REVERT: b5 498 MET cc_start: 0.9454 (OUTLIER) cc_final: 0.9012 (ptt) REVERT: v 75 LYS cc_start: 0.9487 (OUTLIER) cc_final: 0.9155 (mtmm) REVERT: v 87 MET cc_start: 0.8450 (mmm) cc_final: 0.7468 (mmm) REVERT: V2 8 MET cc_start: 0.9258 (mmm) cc_final: 0.8774 (mmm) REVERT: v2 59 TYR cc_start: 0.9255 (m-80) cc_final: 0.8756 (m-80) REVERT: o 64 ASP cc_start: 0.8197 (t0) cc_final: 0.7906 (t0) REVERT: o 87 MET cc_start: 0.9040 (mmt) cc_final: 0.8638 (mmt) REVERT: O1 8 MET cc_start: 0.9410 (mmm) cc_final: 0.9057 (mmm) REVERT: O1 151 MET cc_start: 0.7721 (pmm) cc_final: 0.6859 (pmm) REVERT: o1 102 GLU cc_start: 0.8657 (OUTLIER) cc_final: 0.8284 (pp20) REVERT: o1 151 MET cc_start: 0.9478 (tpp) cc_final: 0.9014 (tpp) REVERT: O2 87 MET cc_start: 0.8184 (mmp) cc_final: 0.7429 (mmt) REVERT: O2 148 ARG cc_start: 0.9460 (OUTLIER) cc_final: 0.8730 (tmm-80) REVERT: O2 173 VAL cc_start: 0.1698 (OUTLIER) cc_final: 0.1453 (m) REVERT: o2 195 PHE cc_start: 0.7911 (p90) cc_final: 0.7574 (p90) REVERT: P1 49 GLU cc_start: 0.8695 (OUTLIER) cc_final: 0.8415 (tm-30) REVERT: P1 87 MET cc_start: 0.7878 (tpp) cc_final: 0.7218 (mmm) REVERT: p1 59 TYR cc_start: 0.8737 (m-80) cc_final: 0.8293 (m-80) REVERT: p1 151 MET cc_start: 0.8973 (pmm) cc_final: 0.8466 (pmm) REVERT: p1 164 MET cc_start: 0.7688 (tpp) cc_final: 0.7405 (tpp) REVERT: p1 195 PHE cc_start: 0.5593 (OUTLIER) cc_final: 0.4401 (p90) REVERT: P2 87 MET cc_start: 0.7520 (mmt) cc_final: 0.7022 (mmt) REVERT: P2 173 VAL cc_start: -0.2787 (OUTLIER) cc_final: -0.3030 (m) REVERT: q 87 MET cc_start: 0.7356 (OUTLIER) cc_final: 0.6986 (ppp) REVERT: Q1 87 MET cc_start: 0.5577 (tpp) cc_final: 0.5285 (tpp) REVERT: Q1 151 MET cc_start: 0.5118 (tmt) cc_final: 0.4776 (tmt) REVERT: q1 55 TYR cc_start: 0.9378 (p90) cc_final: 0.8875 (p90) REVERT: Q2 53 GLU cc_start: 0.8851 (OUTLIER) cc_final: 0.8329 (pm20) REVERT: Q2 164 MET cc_start: 0.1526 (tmt) cc_final: 0.0935 (tmt) REVERT: q2 164 MET cc_start: 0.1892 (tmm) cc_final: 0.1640 (tmm) REVERT: r 192 ASP cc_start: -0.1862 (OUTLIER) cc_final: -0.2559 (t70) REVERT: r1 164 MET cc_start: 0.1401 (ppp) cc_final: -0.1829 (mtt) REVERT: r1 212 MET cc_start: 0.5011 (tpp) cc_final: 0.3017 (ptt) REVERT: r2 87 MET cc_start: 0.6190 (pmm) cc_final: 0.5959 (pmm) outliers start: 741 outliers final: 614 residues processed: 1828 average time/residue: 0.9446 time to fit residues: 3064.6616 Evaluate side-chains 1895 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 675 poor density : 1220 time to evaluate : 9.445 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 52 ASN Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 123 CYS Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 456 ASP Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 57 ASP Chi-restraints excluded: chain O residue 61 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 154 ASP Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 196 ARG Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 41 LYS Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 68 THR Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 235 PHE Chi-restraints excluded: chain R residue 15 THR Chi-restraints excluded: chain R residue 131 VAL Chi-restraints excluded: chain R residue 162 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 52 THR Chi-restraints excluded: chain U residue 54 GLU Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 111 ASP Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain U residue 122 SER Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 162 THR Chi-restraints excluded: chain V residue 165 THR Chi-restraints excluded: chain V residue 191 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 79 ASP Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 136 MET Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain b residue 206 VAL Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 241 GLU Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 269 LEU Chi-restraints excluded: chain b residue 287 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 341 LEU Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 458 LEU Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 7 LEU Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 81 LEU Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 27 GLN Chi-restraints excluded: chain W1 residue 28 LYS Chi-restraints excluded: chain W1 residue 38 THR Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain w1 residue 38 THR Chi-restraints excluded: chain w1 residue 58 GLN Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 52 ASN Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 154 GLN Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 206 VAL Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 277 MET Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 337 ASP Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 456 ASP Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain B1 residue 487 GLN Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 54 THR Chi-restraints excluded: chain b1 residue 78 GLN Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 116 LYS Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 241 GLU Chi-restraints excluded: chain b1 residue 255 MET Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 340 ASN Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 48 ASN Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 2 THR Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 14 LEU Chi-restraints excluded: chain W2 residue 18 MET Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 40 VAL Chi-restraints excluded: chain W2 residue 43 LEU Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain W2 residue 57 THR Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 26 VAL Chi-restraints excluded: chain w2 residue 29 ASP Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 38 THR Chi-restraints excluded: chain w2 residue 39 SER Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 36 GLU Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain U2 residue 105 MET Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 77 HIS Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 167 THR Chi-restraints excluded: chain B2 residue 172 VAL Chi-restraints excluded: chain B2 residue 178 SER Chi-restraints excluded: chain B2 residue 206 VAL Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 334 MET Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 407 GLN Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 36 ARG Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 81 ILE Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 136 MET Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 222 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 273 ILE Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 384 THR Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 453 MET Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain b2 residue 501 ARG Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 93 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 105 LEU Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 34 GLU Chi-restraints excluded: chain W3 residue 68 VAL Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 31 ARG Chi-restraints excluded: chain w3 residue 42 ASP Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain w3 residue 68 VAL Chi-restraints excluded: chain U3 residue 19 LYS Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 50 LEU Chi-restraints excluded: chain B3 residue 52 ASN Chi-restraints excluded: chain B3 residue 61 ASP Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 151 LEU Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 232 SER Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 340 ASN Chi-restraints excluded: chain B3 residue 341 LEU Chi-restraints excluded: chain B3 residue 349 ASN Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 453 MET Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 90 HIS Chi-restraints excluded: chain b3 residue 156 THR Chi-restraints excluded: chain b3 residue 164 LEU Chi-restraints excluded: chain b3 residue 171 MET Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 268 GLN Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 337 ASP Chi-restraints excluded: chain b3 residue 339 LEU Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 366 LEU Chi-restraints excluded: chain b3 residue 388 SER Chi-restraints excluded: chain b3 residue 414 CYS Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 25 THR Chi-restraints excluded: chain f4 residue 29 ILE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 79 ASP Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 42 ASP Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 47 THR Chi-restraints excluded: chain U4 residue 57 ASP Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 111 ASP Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 122 SER Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 25 HIS Chi-restraints excluded: chain B4 residue 31 PHE Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 167 THR Chi-restraints excluded: chain B4 residue 224 ARG Chi-restraints excluded: chain B4 residue 235 HIS Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 252 TYR Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 337 ASP Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 372 GLN Chi-restraints excluded: chain B4 residue 384 THR Chi-restraints excluded: chain B4 residue 425 VAL Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 122 ASP Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 287 ASP Chi-restraints excluded: chain b4 residue 337 ASP Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 446 ASP Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 458 LEU Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 18 MET Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 68 VAL Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 16 ASP Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 25 THR Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 57 THR Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 17 LEU Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 25 THR Chi-restraints excluded: chain U5 residue 30 ARG Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain U5 residue 77 ASP Chi-restraints excluded: chain U5 residue 122 SER Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 39 ASN Chi-restraints excluded: chain B5 residue 45 VAL Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 135 THR Chi-restraints excluded: chain B5 residue 181 ASN Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 207 SER Chi-restraints excluded: chain B5 residue 257 GLN Chi-restraints excluded: chain B5 residue 274 VAL Chi-restraints excluded: chain B5 residue 343 THR Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 413 LEU Chi-restraints excluded: chain B5 residue 414 CYS Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 430 LYS Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 125 CYS Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 194 GLN Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 349 ASN Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 414 CYS Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 446 ASP Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 64 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 75 LYS Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 51 THR Chi-restraints excluded: chain V1 residue 96 LEU Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 145 ASN Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 190 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 62 ASP Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 154 ASP Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 191 THR Chi-restraints excluded: chain v1 residue 206 THR Chi-restraints excluded: chain v1 residue 215 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 33 ASP Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 165 THR Chi-restraints excluded: chain V2 residue 179 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 208 SER Chi-restraints excluded: chain V2 residue 214 ILE Chi-restraints excluded: chain V2 residue 217 ASN Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 74 GLN Chi-restraints excluded: chain v2 residue 84 LEU Chi-restraints excluded: chain v2 residue 181 LEU Chi-restraints excluded: chain v2 residue 214 ILE Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 116 THR Chi-restraints excluded: chain o residue 125 SER Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 224 VAL Chi-restraints excluded: chain o residue 232 ASN Chi-restraints excluded: chain O1 residue 10 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 164 MET Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 224 VAL Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 49 GLU Chi-restraints excluded: chain o1 residue 50 LEU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 94 GLN Chi-restraints excluded: chain o1 residue 102 GLU Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 145 ASN Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 195 PHE Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain o1 residue 214 ILE Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 174 VAL Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 219 VAL Chi-restraints excluded: chain o2 residue 232 ASN Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 17 LEU Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain P1 residue 173 VAL Chi-restraints excluded: chain p1 residue 16 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 159 THR Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 173 VAL Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain P2 residue 226 ILE Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 15 THR Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 125 SER Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain p2 residue 201 ASP Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 111 ARG Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain q residue 224 VAL Chi-restraints excluded: chain Q1 residue 29 ASN Chi-restraints excluded: chain Q1 residue 46 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 207 VAL Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain Q1 residue 241 ILE Chi-restraints excluded: chain Q1 residue 242 THR Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 53 GLU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 105 THR Chi-restraints excluded: chain Q2 residue 138 THR Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 166 VAL Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 110 ILE Chi-restraints excluded: chain q2 residue 114 ASN Chi-restraints excluded: chain q2 residue 124 VAL Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 172 SER Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 16 THR Chi-restraints excluded: chain r residue 131 VAL Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain r residue 216 VAL Chi-restraints excluded: chain R1 residue 90 GLU Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 166 VAL Chi-restraints excluded: chain R1 residue 180 THR Chi-restraints excluded: chain R1 residue 225 ASN Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 70 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 16 THR Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Chi-restraints excluded: chain r2 residue 226 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 1331 optimal weight: 0.1980 chunk 1402 optimal weight: 30.0000 chunk 1279 optimal weight: 0.9990 chunk 1364 optimal weight: 40.0000 chunk 821 optimal weight: 0.9980 chunk 594 optimal weight: 4.9990 chunk 1071 optimal weight: 5.9990 chunk 418 optimal weight: 0.6980 chunk 1232 optimal weight: 20.0000 chunk 1290 optimal weight: 5.9990 chunk 1359 optimal weight: 9.9990 overall best weight: 1.5784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 72 GLN ** w 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 436 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 462 GLN b1 78 GLN ** b1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U2 20 HIS B2 25 HIS B2 57 ASN B2 148 ASN ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 372 GLN ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8035 moved from start: 0.2011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 1.000 122960 Z= 0.481 Angle : 0.699 35.466 167833 Z= 0.349 Chirality : 0.044 0.343 18700 Planarity : 0.005 0.108 21226 Dihedral : 13.678 87.135 19107 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 21.20 Ramachandran Plot: Outliers : 0.37 % Allowed : 8.89 % Favored : 90.74 % Rotamer: Outliers : 5.14 % Allowed : 22.71 % Favored : 72.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.31 (0.07), residues: 15096 helix: 0.80 (0.08), residues: 3708 sheet: -0.61 (0.08), residues: 4232 loop : -1.96 (0.07), residues: 7156 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.001 TRPb4 219 HIS 0.004 0.001 HIS W 15 PHE 0.027 0.001 PHE U 39 TYR 0.042 0.001 TYRO2 59 ARG 0.009 0.000 ARGw1 3 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1982 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 627 poor density : 1355 time to evaluate : 9.707 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 251 PHE cc_start: 0.9573 (m-80) cc_final: 0.9305 (m-80) REVERT: B 292 MET cc_start: 0.9314 (mmm) cc_final: 0.8846 (mpp) REVERT: B 340 ASN cc_start: 0.8659 (p0) cc_final: 0.8114 (p0) REVERT: B 342 GLN cc_start: 0.8612 (mp10) cc_final: 0.8008 (mp10) REVERT: B 349 ASN cc_start: 0.9228 (t0) cc_final: 0.8994 (t0) REVERT: B 355 GLU cc_start: 0.9016 (pt0) cc_final: 0.8676 (pt0) REVERT: B 377 TYR cc_start: 0.8835 (m-80) cc_final: 0.8210 (m-10) REVERT: B 380 MET cc_start: 0.8216 (OUTLIER) cc_final: 0.7676 (mtm) REVERT: B 396 PHE cc_start: 0.9481 (m-80) cc_final: 0.9151 (m-10) REVERT: B 397 MET cc_start: 0.9195 (mmm) cc_final: 0.8971 (mmm) REVERT: B 463 GLU cc_start: 0.9164 (mt-10) cc_final: 0.8921 (mt-10) REVERT: O 102 GLU cc_start: 0.9396 (OUTLIER) cc_final: 0.9104 (pp20) REVERT: O 155 ARG cc_start: 0.7740 (OUTLIER) cc_final: 0.6697 (ptp-170) REVERT: P 87 MET cc_start: 0.8006 (mmm) cc_final: 0.7775 (mmm) REVERT: P 185 PHE cc_start: 0.7177 (m-10) cc_final: 0.6962 (m-10) REVERT: P 195 PHE cc_start: 0.7526 (p90) cc_final: 0.6930 (p90) REVERT: Q 55 TYR cc_start: 0.8685 (t80) cc_final: 0.8472 (t80) REVERT: Q 235 PHE cc_start: 0.4440 (OUTLIER) cc_final: 0.3674 (m-80) REVERT: R 225 ASN cc_start: -0.2201 (OUTLIER) cc_final: -0.2475 (p0) REVERT: U 10 ARG cc_start: 0.9252 (OUTLIER) cc_final: 0.8858 (ptp90) REVERT: U 101 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.9144 (tp) REVERT: V 8 MET cc_start: 0.9150 (tpp) cc_final: 0.8880 (tpp) REVERT: V 87 MET cc_start: 0.8920 (OUTLIER) cc_final: 0.8552 (mmp) REVERT: V 151 MET cc_start: 0.9282 (mmm) cc_final: 0.8926 (mmm) REVERT: W 27 GLN cc_start: 0.9091 (tm-30) cc_final: 0.8506 (tm-30) REVERT: W 32 ARG cc_start: 0.8576 (ptm160) cc_final: 0.8160 (ttp80) REVERT: W 34 GLU cc_start: 0.7894 (mp0) cc_final: 0.7491 (mp0) REVERT: W 56 MET cc_start: 0.8627 (tmm) cc_final: 0.8309 (tmm) REVERT: W 59 ARG cc_start: 0.9121 (mmm160) cc_final: 0.8795 (mmm160) REVERT: w 18 MET cc_start: 0.9465 (ptm) cc_final: 0.9056 (ptm) REVERT: w 34 GLU cc_start: 0.8431 (tm-30) cc_final: 0.8050 (tm-30) REVERT: w 49 GLU cc_start: 0.9164 (pp20) cc_final: 0.8756 (pp20) REVERT: w 53 GLN cc_start: 0.9298 (tt0) cc_final: 0.8566 (pt0) REVERT: b 240 VAL cc_start: 0.8982 (t) cc_final: 0.8700 (t) REVERT: b 241 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8000 (pp20) REVERT: b 277 MET cc_start: 0.9042 (tmm) cc_final: 0.8709 (tmm) REVERT: b 286 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8436 (tt) REVERT: b 292 MET cc_start: 0.9431 (mpp) cc_final: 0.9175 (mpp) REVERT: b 293 ASP cc_start: 0.8607 (OUTLIER) cc_final: 0.8188 (m-30) REVERT: b 380 MET cc_start: 0.8698 (tpp) cc_final: 0.8310 (tpp) REVERT: b 411 MET cc_start: 0.9316 (mmp) cc_final: 0.8751 (mpp) REVERT: b 416 LEU cc_start: 0.9650 (mt) cc_final: 0.9243 (mt) REVERT: b 466 MET cc_start: 0.9634 (ttp) cc_final: 0.9098 (ttp) REVERT: b 476 GLU cc_start: 0.9111 (OUTLIER) cc_final: 0.8648 (pp20) REVERT: b 477 LYS cc_start: 0.9460 (mmmt) cc_final: 0.9108 (mmmt) REVERT: b 484 ASP cc_start: 0.8718 (t0) cc_final: 0.8479 (t70) REVERT: f1 54 GLN cc_start: 0.7947 (mp10) cc_final: 0.7383 (mm-40) REVERT: W1 18 MET cc_start: 0.9212 (mmm) cc_final: 0.8883 (mmm) REVERT: W1 44 LYS cc_start: 0.9711 (mtpp) cc_final: 0.9391 (mtmm) REVERT: w1 45 LYS cc_start: 0.9210 (ptpp) cc_final: 0.8992 (ptpp) REVERT: U1 20 HIS cc_start: 0.9018 (OUTLIER) cc_final: 0.8725 (t-90) REVERT: U1 105 MET cc_start: 0.9529 (tpp) cc_final: 0.9275 (tpp) REVERT: B1 204 TYR cc_start: 0.8649 (m-80) cc_final: 0.8363 (m-80) REVERT: B1 211 TYR cc_start: 0.8864 (t80) cc_final: 0.8528 (t80) REVERT: B1 277 MET cc_start: 0.8453 (ppp) cc_final: 0.8008 (ppp) REVERT: B1 292 MET cc_start: 0.9545 (mpp) cc_final: 0.9131 (mpp) REVERT: B1 380 MET cc_start: 0.8884 (tpp) cc_final: 0.8372 (mmm) REVERT: b1 61 ASP cc_start: 0.8418 (t0) cc_final: 0.8135 (m-30) REVERT: b1 78 GLN cc_start: 0.9429 (OUTLIER) cc_final: 0.9115 (tp-100) REVERT: b1 136 MET cc_start: 0.8914 (mtp) cc_final: 0.8645 (mtp) REVERT: b1 137 MET cc_start: 0.8925 (mmm) cc_final: 0.8623 (mmm) REVERT: b1 329 LYS cc_start: 0.8878 (ptmm) cc_final: 0.8518 (ptmt) REVERT: b1 356 GLN cc_start: 0.9187 (mm-40) cc_final: 0.8659 (mm-40) REVERT: b1 466 MET cc_start: 0.8977 (ppp) cc_final: 0.8762 (ppp) REVERT: f2 4 PHE cc_start: 0.8667 (OUTLIER) cc_final: 0.8360 (m-80) REVERT: f2 105 LEU cc_start: 0.9250 (mt) cc_final: 0.9009 (mt) REVERT: W2 7 LEU cc_start: 0.9680 (OUTLIER) cc_final: 0.9400 (mm) REVERT: W2 18 MET cc_start: 0.8844 (OUTLIER) cc_final: 0.8503 (tpp) REVERT: W2 44 LYS cc_start: 0.9580 (mtmp) cc_final: 0.9263 (mtmm) REVERT: W2 49 GLU cc_start: 0.9436 (tp30) cc_final: 0.9020 (tp30) REVERT: w2 3 ARG cc_start: 0.9703 (mmp80) cc_final: 0.9454 (mmp80) REVERT: U2 64 GLU cc_start: 0.8580 (mp0) cc_final: 0.8151 (mp0) REVERT: U2 74 GLN cc_start: 0.9477 (OUTLIER) cc_final: 0.9169 (pm20) REVERT: U2 84 MET cc_start: 0.9273 (tpp) cc_final: 0.8772 (tpp) REVERT: U2 92 MET cc_start: 0.9275 (mmm) cc_final: 0.8998 (mmm) REVERT: B2 43 GLU cc_start: 0.8584 (mt-10) cc_final: 0.8325 (mp0) REVERT: B2 78 GLN cc_start: 0.9469 (mt0) cc_final: 0.9040 (mm-40) REVERT: B2 277 MET cc_start: 0.9461 (tmm) cc_final: 0.8990 (tmm) REVERT: B2 356 GLN cc_start: 0.9134 (mt0) cc_final: 0.8723 (mt0) REVERT: B2 371 GLU cc_start: 0.8905 (pm20) cc_final: 0.8639 (pm20) REVERT: b2 36 ARG cc_start: 0.9109 (OUTLIER) cc_final: 0.8650 (ptp-170) REVERT: b2 62 ASP cc_start: 0.9391 (t0) cc_final: 0.9083 (t0) REVERT: b2 122 ASP cc_start: 0.8725 (t0) cc_final: 0.8356 (t0) REVERT: b2 144 MET cc_start: 0.8397 (tpp) cc_final: 0.8071 (tpp) REVERT: b2 268 GLN cc_start: 0.9288 (tp-100) cc_final: 0.8998 (tp-100) REVERT: b2 292 MET cc_start: 0.9442 (mmm) cc_final: 0.9102 (mpp) REVERT: b2 329 LYS cc_start: 0.8864 (OUTLIER) cc_final: 0.8549 (tmtt) REVERT: b2 333 LEU cc_start: 0.9469 (pp) cc_final: 0.9257 (pp) REVERT: b2 334 MET cc_start: 0.8392 (tpp) cc_final: 0.8170 (tpp) REVERT: b2 372 GLN cc_start: 0.9460 (mt0) cc_final: 0.8832 (mt0) REVERT: b2 416 LEU cc_start: 0.9730 (OUTLIER) cc_final: 0.9333 (mm) REVERT: b2 466 MET cc_start: 0.9054 (ppp) cc_final: 0.8746 (ppp) REVERT: f3 4 PHE cc_start: 0.7280 (OUTLIER) cc_final: 0.6908 (p90) REVERT: f3 5 ASP cc_start: 0.7194 (p0) cc_final: 0.6993 (p0) REVERT: f3 9 ASP cc_start: 0.9467 (m-30) cc_final: 0.9145 (m-30) REVERT: f3 16 ASP cc_start: 0.8710 (t0) cc_final: 0.8340 (t0) REVERT: f3 103 LEU cc_start: 0.9752 (OUTLIER) cc_final: 0.9333 (tm) REVERT: W3 3 ARG cc_start: 0.9065 (mmp80) cc_final: 0.8693 (mmp80) REVERT: W3 6 GLU cc_start: 0.8582 (mm-30) cc_final: 0.8154 (tp30) REVERT: W3 66 PHE cc_start: 0.8684 (OUTLIER) cc_final: 0.8319 (m-80) REVERT: W3 67 TYR cc_start: 0.8592 (p90) cc_final: 0.8210 (p90) REVERT: U3 68 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7631 (mm-30) REVERT: U3 84 MET cc_start: 0.8837 (ttm) cc_final: 0.7842 (ttm) REVERT: U3 100 ASP cc_start: 0.9561 (OUTLIER) cc_final: 0.9230 (p0) REVERT: U3 110 TYR cc_start: 0.8053 (t80) cc_final: 0.6502 (t80) REVERT: B3 74 ILE cc_start: 0.9692 (tt) cc_final: 0.9388 (tp) REVERT: B3 78 GLN cc_start: 0.9362 (mt0) cc_final: 0.9051 (mt0) REVERT: B3 136 MET cc_start: 0.9459 (ttm) cc_final: 0.9136 (ttm) REVERT: B3 244 GLN cc_start: 0.9082 (tt0) cc_final: 0.8735 (tm-30) REVERT: B3 252 TYR cc_start: 0.8852 (t80) cc_final: 0.7798 (t80) REVERT: B3 397 MET cc_start: 0.8871 (mmm) cc_final: 0.8509 (mmm) REVERT: B3 411 MET cc_start: 0.9506 (mtp) cc_final: 0.9191 (mtp) REVERT: B3 463 GLU cc_start: 0.9037 (mt-10) cc_final: 0.8700 (mt-10) REVERT: b3 181 ASN cc_start: 0.9436 (m-40) cc_final: 0.9137 (t0) REVERT: b3 238 GLU cc_start: 0.8737 (tm-30) cc_final: 0.8525 (tm-30) REVERT: b3 252 TYR cc_start: 0.8940 (OUTLIER) cc_final: 0.8463 (m-80) REVERT: b3 258 MET cc_start: 0.8993 (ppp) cc_final: 0.8767 (ppp) REVERT: b3 285 GLU cc_start: 0.8004 (tp30) cc_final: 0.7389 (tp30) REVERT: b3 334 MET cc_start: 0.9395 (tpp) cc_final: 0.9076 (tpp) REVERT: b3 342 GLN cc_start: 0.9408 (mm110) cc_final: 0.8543 (mp10) REVERT: b3 380 MET cc_start: 0.8153 (tpp) cc_final: 0.7883 (tpp) REVERT: b3 388 SER cc_start: 0.9607 (OUTLIER) cc_final: 0.9343 (t) REVERT: b3 411 MET cc_start: 0.9314 (mmm) cc_final: 0.8912 (mmm) REVERT: b3 476 GLU cc_start: 0.9182 (tp30) cc_final: 0.8907 (tp30) REVERT: f4 23 MET cc_start: 0.9327 (mmt) cc_final: 0.8817 (mmt) REVERT: W4 18 MET cc_start: 0.9236 (tpt) cc_final: 0.8965 (tpt) REVERT: W4 56 MET cc_start: 0.8457 (tmm) cc_final: 0.8152 (tmm) REVERT: w4 3 ARG cc_start: 0.9576 (mmm-85) cc_final: 0.9068 (mmt90) REVERT: w4 18 MET cc_start: 0.9379 (mmm) cc_final: 0.9174 (tpt) REVERT: w4 51 GLU cc_start: 0.9441 (pt0) cc_final: 0.9193 (pt0) REVERT: w4 66 PHE cc_start: 0.8826 (m-80) cc_final: 0.8423 (m-80) REVERT: U4 59 ASP cc_start: 0.8363 (OUTLIER) cc_final: 0.7856 (p0) REVERT: U4 92 MET cc_start: 0.8973 (mpp) cc_final: 0.8704 (pmm) REVERT: U4 105 MET cc_start: 0.9339 (tmm) cc_final: 0.9027 (tmm) REVERT: U4 117 ASP cc_start: 0.9072 (OUTLIER) cc_final: 0.8842 (p0) REVERT: B4 43 GLU cc_start: 0.8548 (tp30) cc_final: 0.8214 (tp30) REVERT: B4 122 ASP cc_start: 0.7874 (t0) cc_final: 0.7430 (t0) REVERT: B4 127 ASP cc_start: 0.7764 (OUTLIER) cc_final: 0.7209 (p0) REVERT: B4 137 MET cc_start: 0.9243 (mtp) cc_final: 0.8974 (mtt) REVERT: B4 144 MET cc_start: 0.8869 (ppp) cc_final: 0.8625 (ppp) REVERT: B4 181 ASN cc_start: 0.8950 (t0) cc_final: 0.8557 (t0) REVERT: B4 224 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.8086 (ttt180) REVERT: B4 292 MET cc_start: 0.9425 (OUTLIER) cc_final: 0.9010 (mpp) REVERT: B4 342 GLN cc_start: 0.9317 (mm110) cc_final: 0.8552 (mm-40) REVERT: B4 349 ASN cc_start: 0.8809 (t0) cc_final: 0.8559 (t0) REVERT: B4 355 GLU cc_start: 0.9330 (mt-10) cc_final: 0.8721 (mt-10) REVERT: B4 372 GLN cc_start: 0.9493 (OUTLIER) cc_final: 0.9253 (pp30) REVERT: B4 447 TRP cc_start: 0.8834 (m100) cc_final: 0.8284 (m100) REVERT: B4 453 MET cc_start: 0.8243 (tpp) cc_final: 0.7609 (tpp) REVERT: B4 484 ASP cc_start: 0.8941 (OUTLIER) cc_final: 0.8658 (p0) REVERT: b4 75 GLN cc_start: 0.9011 (tp40) cc_final: 0.8480 (tp-100) REVERT: b4 136 MET cc_start: 0.9409 (ptt) cc_final: 0.9099 (ppp) REVERT: b4 144 MET cc_start: 0.9027 (mtm) cc_final: 0.8760 (ptp) REVERT: b4 230 ARG cc_start: 0.9054 (ttp-110) cc_final: 0.8580 (ptp-110) REVERT: b4 252 TYR cc_start: 0.9033 (OUTLIER) cc_final: 0.7851 (t80) REVERT: b4 255 MET cc_start: 0.9568 (pmm) cc_final: 0.9130 (pmm) REVERT: b4 258 MET cc_start: 0.9255 (ttm) cc_final: 0.8703 (mmm) REVERT: b4 397 MET cc_start: 0.8633 (mmm) cc_final: 0.8405 (mmm) REVERT: b4 411 MET cc_start: 0.9444 (mmm) cc_final: 0.9173 (mmm) REVERT: b4 453 MET cc_start: 0.8655 (OUTLIER) cc_final: 0.8360 (tmm) REVERT: b4 459 LYS cc_start: 0.9268 (mtmm) cc_final: 0.8837 (pttp) REVERT: b4 466 MET cc_start: 0.9359 (ppp) cc_final: 0.9091 (ppp) REVERT: b4 476 GLU cc_start: 0.9656 (tm-30) cc_final: 0.9436 (tp30) REVERT: b4 478 GLU cc_start: 0.9263 (mm-30) cc_final: 0.8935 (mm-30) REVERT: f5 86 GLU cc_start: 0.9143 (OUTLIER) cc_final: 0.8896 (tm-30) REVERT: W5 3 ARG cc_start: 0.9672 (mmp80) cc_final: 0.9464 (mmp80) REVERT: W5 51 GLU cc_start: 0.9533 (tp30) cc_final: 0.9083 (tp30) REVERT: W5 56 MET cc_start: 0.7436 (tmm) cc_final: 0.6258 (tmm) REVERT: W5 66 PHE cc_start: 0.9404 (m-80) cc_final: 0.8974 (m-80) REVERT: w5 18 MET cc_start: 0.9538 (mmm) cc_final: 0.9038 (mmm) REVERT: w5 45 LYS cc_start: 0.9724 (ptpp) cc_final: 0.9439 (ptpp) REVERT: w5 56 MET cc_start: 0.8802 (tmm) cc_final: 0.8260 (tmm) REVERT: w5 59 ARG cc_start: 0.8866 (mmm160) cc_final: 0.8583 (mmm160) REVERT: U5 4 MET cc_start: 0.6763 (OUTLIER) cc_final: 0.6506 (pmt) REVERT: U5 39 PHE cc_start: 0.7958 (OUTLIER) cc_final: 0.6444 (m-80) REVERT: U5 84 MET cc_start: 0.8695 (tmm) cc_final: 0.8369 (tmm) REVERT: U5 113 ARG cc_start: 0.8307 (ptm-80) cc_final: 0.7964 (ptm-80) REVERT: B5 136 MET cc_start: 0.9311 (mtp) cc_final: 0.8812 (mtp) REVERT: B5 137 MET cc_start: 0.9264 (mmm) cc_final: 0.8967 (mmm) REVERT: B5 150 GLU cc_start: 0.7364 (pm20) cc_final: 0.6870 (pm20) REVERT: B5 170 ARG cc_start: 0.8550 (ttm-80) cc_final: 0.8218 (ttm110) REVERT: B5 252 TYR cc_start: 0.8867 (m-80) cc_final: 0.7698 (m-80) REVERT: B5 259 LYS cc_start: 0.9555 (ttmt) cc_final: 0.9259 (ttmt) REVERT: B5 285 GLU cc_start: 0.9084 (tp30) cc_final: 0.8835 (tp30) REVERT: B5 412 PHE cc_start: 0.9522 (t80) cc_final: 0.9310 (t80) REVERT: B5 423 ARG cc_start: 0.9252 (mtm-85) cc_final: 0.8940 (mmm-85) REVERT: b5 134 PHE cc_start: 0.8954 (t80) cc_final: 0.8694 (t80) REVERT: b5 136 MET cc_start: 0.9162 (OUTLIER) cc_final: 0.8349 (pmm) REVERT: b5 137 MET cc_start: 0.9351 (tpp) cc_final: 0.9039 (tpp) REVERT: b5 215 MET cc_start: 0.5834 (ppp) cc_final: 0.4882 (ppp) REVERT: b5 277 MET cc_start: 0.8831 (tpp) cc_final: 0.8526 (tpp) REVERT: b5 292 MET cc_start: 0.9519 (mtm) cc_final: 0.9244 (mtm) REVERT: b5 334 MET cc_start: 0.9069 (mmm) cc_final: 0.8621 (mmm) REVERT: b5 416 LEU cc_start: 0.9549 (mt) cc_final: 0.9316 (mt) REVERT: b5 498 MET cc_start: 0.9456 (OUTLIER) cc_final: 0.9198 (ptt) REVERT: v 87 MET cc_start: 0.8328 (mmm) cc_final: 0.7392 (mmm) REVERT: V1 8 MET cc_start: 0.9185 (tpp) cc_final: 0.8834 (tpp) REVERT: V2 8 MET cc_start: 0.9160 (mmm) cc_final: 0.8800 (mmm) REVERT: V2 135 GLU cc_start: 0.9267 (mm-30) cc_final: 0.8915 (mm-30) REVERT: v2 53 GLU cc_start: 0.8316 (tm-30) cc_final: 0.8101 (tm-30) REVERT: v2 59 TYR cc_start: 0.9258 (m-80) cc_final: 0.8717 (m-80) REVERT: o 64 ASP cc_start: 0.8161 (t0) cc_final: 0.7891 (t0) REVERT: o 87 MET cc_start: 0.9049 (mmt) cc_final: 0.8656 (mmt) REVERT: O1 8 MET cc_start: 0.9395 (mmm) cc_final: 0.9042 (mmm) REVERT: O1 87 MET cc_start: 0.8393 (mmm) cc_final: 0.7584 (mmm) REVERT: o1 102 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8362 (pp20) REVERT: o1 151 MET cc_start: 0.9450 (tpp) cc_final: 0.8958 (tpp) REVERT: O2 87 MET cc_start: 0.8076 (mmp) cc_final: 0.7332 (mmt) REVERT: O2 173 VAL cc_start: 0.1532 (OUTLIER) cc_final: 0.1302 (m) REVERT: o2 8 MET cc_start: 0.9421 (mmm) cc_final: 0.9112 (mmm) REVERT: o2 195 PHE cc_start: 0.7877 (p90) cc_final: 0.7468 (p90) REVERT: P1 49 GLU cc_start: 0.8714 (OUTLIER) cc_final: 0.8463 (tm-30) REVERT: P1 87 MET cc_start: 0.8006 (tpp) cc_final: 0.7671 (tpp) REVERT: p1 59 TYR cc_start: 0.8728 (m-80) cc_final: 0.8257 (m-80) REVERT: p1 151 MET cc_start: 0.9032 (pmm) cc_final: 0.8551 (pmm) REVERT: p1 164 MET cc_start: 0.7710 (tpp) cc_final: 0.7419 (tpp) REVERT: p1 195 PHE cc_start: 0.5519 (OUTLIER) cc_final: 0.4304 (p90) REVERT: P2 87 MET cc_start: 0.7461 (mmt) cc_final: 0.6786 (mmt) REVERT: P2 173 VAL cc_start: -0.3187 (OUTLIER) cc_final: -0.3438 (m) REVERT: q 87 MET cc_start: 0.7299 (OUTLIER) cc_final: 0.6962 (ppp) REVERT: Q1 87 MET cc_start: 0.5657 (tpp) cc_final: 0.5295 (tpp) REVERT: Q1 151 MET cc_start: 0.4852 (tmt) cc_final: 0.4508 (tmt) REVERT: q1 55 TYR cc_start: 0.9346 (p90) cc_final: 0.8830 (p90) REVERT: q1 96 LEU cc_start: 0.9571 (tp) cc_final: 0.9253 (pp) REVERT: Q2 164 MET cc_start: 0.1553 (tmt) cc_final: 0.1083 (tmt) REVERT: q2 164 MET cc_start: 0.1919 (tmm) cc_final: 0.1657 (tmm) REVERT: r 192 ASP cc_start: -0.2021 (OUTLIER) cc_final: -0.2661 (t70) REVERT: r1 164 MET cc_start: 0.1072 (ppp) cc_final: -0.2199 (mtt) REVERT: r1 212 MET cc_start: 0.5248 (tpp) cc_final: 0.3325 (ptt) REVERT: r2 87 MET cc_start: 0.5995 (OUTLIER) cc_final: 0.5777 (pmm) outliers start: 627 outliers final: 525 residues processed: 1830 average time/residue: 0.9396 time to fit residues: 3065.9111 Evaluate side-chains 1854 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 574 poor density : 1280 time to evaluate : 11.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 206 VAL Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 61 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 180 THR Chi-restraints excluded: chain O residue 196 ARG Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 41 LYS Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 235 PHE Chi-restraints excluded: chain R residue 15 THR Chi-restraints excluded: chain R residue 131 VAL Chi-restraints excluded: chain R residue 162 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 52 THR Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 165 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 38 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 35 LEU Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 136 MET Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 241 GLU Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 269 LEU Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 458 LEU Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 81 LEU Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 17 LEU Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 27 GLN Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 54 GLU Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 52 ASN Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 262 ASP Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 45 VAL Chi-restraints excluded: chain b1 residue 78 GLN Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 255 MET Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 4 PHE Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 2 THR Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 14 LEU Chi-restraints excluded: chain W2 residue 18 MET Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 40 VAL Chi-restraints excluded: chain W2 residue 43 LEU Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 38 THR Chi-restraints excluded: chain w2 residue 42 ASP Chi-restraints excluded: chain U2 residue 36 GLU Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain U2 residue 105 MET Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 178 SER Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 334 MET Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 407 GLN Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 36 ARG Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 81 ILE Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 136 MET Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 222 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 273 ILE Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 384 THR Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 93 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 105 LEU Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 33 VAL Chi-restraints excluded: chain W3 residue 66 PHE Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 42 ASP Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain U3 residue 19 LYS Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 52 ASN Chi-restraints excluded: chain B3 residue 61 ASP Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 232 SER Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 156 THR Chi-restraints excluded: chain b3 residue 164 LEU Chi-restraints excluded: chain b3 residue 171 MET Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 341 LEU Chi-restraints excluded: chain b3 residue 366 LEU Chi-restraints excluded: chain b3 residue 388 SER Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 79 ASP Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain W4 residue 43 LEU Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 47 THR Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 25 HIS Chi-restraints excluded: chain B4 residue 31 PHE Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 224 ARG Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 372 GLN Chi-restraints excluded: chain B4 residue 384 THR Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 474 THR Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 122 ASP Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 446 ASP Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 458 LEU Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 17 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain w5 residue 68 VAL Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 17 LEU Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 39 ASN Chi-restraints excluded: chain B5 residue 45 VAL Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 181 ASN Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 207 SER Chi-restraints excluded: chain B5 residue 343 THR Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 391 GLU Chi-restraints excluded: chain B5 residue 414 CYS Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 125 CYS Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 446 ASP Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 51 THR Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 145 ASN Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 190 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 154 ASP Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 191 THR Chi-restraints excluded: chain v1 residue 206 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 17 LEU Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 179 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 214 ILE Chi-restraints excluded: chain V2 residue 217 ASN Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 16 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 74 GLN Chi-restraints excluded: chain v2 residue 214 ILE Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 116 THR Chi-restraints excluded: chain o residue 125 SER Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 224 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 164 MET Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 224 VAL Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 49 GLU Chi-restraints excluded: chain o1 residue 50 LEU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 94 GLN Chi-restraints excluded: chain o1 residue 102 GLU Chi-restraints excluded: chain o1 residue 104 ASP Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 145 ASN Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain o1 residue 214 ILE Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 174 VAL Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 219 VAL Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 217 ASN Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain p1 residue 16 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 159 THR Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain p1 residue 232 ASN Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 173 VAL Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain P2 residue 226 ILE Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 15 THR Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 125 SER Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain p2 residue 201 ASP Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain q residue 224 VAL Chi-restraints excluded: chain Q1 residue 46 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 207 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain Q1 residue 241 ILE Chi-restraints excluded: chain Q1 residue 242 THR Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 105 THR Chi-restraints excluded: chain Q2 residue 138 THR Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 166 VAL Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 110 ILE Chi-restraints excluded: chain q2 residue 114 ASN Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 131 VAL Chi-restraints excluded: chain r residue 132 THR Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain r residue 216 VAL Chi-restraints excluded: chain R1 residue 90 GLU Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 180 THR Chi-restraints excluded: chain R1 residue 225 ASN Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 70 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 16 THR Chi-restraints excluded: chain r2 residue 87 MET Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Chi-restraints excluded: chain r2 residue 226 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 895 optimal weight: 10.0000 chunk 1442 optimal weight: 40.0000 chunk 880 optimal weight: 4.9990 chunk 684 optimal weight: 0.9990 chunk 1002 optimal weight: 3.9990 chunk 1513 optimal weight: 1.9990 chunk 1392 optimal weight: 0.9990 chunk 1205 optimal weight: 5.9990 chunk 125 optimal weight: 40.0000 chunk 930 optimal weight: 3.9990 chunk 738 optimal weight: 9.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 145 HIS ** B 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 356 GLN ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 194 GLN ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 182 ASN ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 462 GLN b1 78 GLN ** b1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 4 GLN ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2 145 HIS ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 232 ASN ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1 29 ASN ** R1 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 moved from start: 0.2091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 1.003 122960 Z= 0.487 Angle : 0.712 35.406 167833 Z= 0.355 Chirality : 0.044 0.296 18700 Planarity : 0.005 0.108 21226 Dihedral : 13.589 83.685 19065 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 21.95 Ramachandran Plot: Outliers : 0.36 % Allowed : 9.23 % Favored : 90.41 % Rotamer: Outliers : 4.96 % Allowed : 23.09 % Favored : 71.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.07), residues: 15096 helix: 0.80 (0.08), residues: 3720 sheet: -0.63 (0.08), residues: 4292 loop : -1.98 (0.07), residues: 7084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRPb4 219 HIS 0.006 0.001 HISB2 145 PHE 0.027 0.001 PHEU2 39 TYR 0.042 0.001 TYRO2 59 ARG 0.015 0.000 ARG b 439 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30192 Ramachandran restraints generated. 15096 Oldfield, 0 Emsley, 15096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1913 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 605 poor density : 1308 time to evaluate : 9.745 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: B 251 PHE cc_start: 0.9588 (m-80) cc_final: 0.9349 (m-80) REVERT: B 292 MET cc_start: 0.9316 (mmm) cc_final: 0.8877 (mpp) REVERT: B 340 ASN cc_start: 0.8646 (p0) cc_final: 0.8097 (p0) REVERT: B 342 GLN cc_start: 0.8600 (mp10) cc_final: 0.8015 (mp10) REVERT: B 349 ASN cc_start: 0.9194 (t0) cc_final: 0.8976 (t0) REVERT: B 355 GLU cc_start: 0.8990 (pt0) cc_final: 0.8657 (pt0) REVERT: B 377 TYR cc_start: 0.8837 (m-80) cc_final: 0.8224 (m-10) REVERT: B 380 MET cc_start: 0.8181 (OUTLIER) cc_final: 0.7699 (mtm) REVERT: B 396 PHE cc_start: 0.9484 (m-80) cc_final: 0.9159 (m-10) REVERT: B 397 MET cc_start: 0.9194 (mmm) cc_final: 0.8974 (mmm) REVERT: B 463 GLU cc_start: 0.9169 (mt-10) cc_final: 0.8926 (mt-10) REVERT: O 87 MET cc_start: 0.8627 (mmt) cc_final: 0.8376 (mmp) REVERT: O 102 GLU cc_start: 0.9402 (OUTLIER) cc_final: 0.9109 (pp20) REVERT: O 155 ARG cc_start: 0.7685 (OUTLIER) cc_final: 0.6679 (ptp-170) REVERT: P 87 MET cc_start: 0.7981 (mmm) cc_final: 0.7737 (mmm) REVERT: P 185 PHE cc_start: 0.7159 (m-10) cc_final: 0.6941 (m-10) REVERT: P 195 PHE cc_start: 0.7526 (p90) cc_final: 0.6947 (p90) REVERT: Q 55 TYR cc_start: 0.8677 (t80) cc_final: 0.8371 (t80) REVERT: Q 235 PHE cc_start: 0.4413 (OUTLIER) cc_final: 0.3651 (m-80) REVERT: R 225 ASN cc_start: -0.2175 (OUTLIER) cc_final: -0.2434 (p0) REVERT: U 10 ARG cc_start: 0.9279 (OUTLIER) cc_final: 0.8889 (ptp90) REVERT: U 101 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.9150 (tp) REVERT: V 8 MET cc_start: 0.9171 (tpp) cc_final: 0.8888 (tpp) REVERT: V 87 MET cc_start: 0.8923 (OUTLIER) cc_final: 0.8584 (mmp) REVERT: V 151 MET cc_start: 0.9313 (mmm) cc_final: 0.8924 (mmm) REVERT: W 27 GLN cc_start: 0.9031 (tm-30) cc_final: 0.8645 (tm-30) REVERT: W 56 MET cc_start: 0.8607 (tmm) cc_final: 0.8273 (tmm) REVERT: W 59 ARG cc_start: 0.9124 (mmm160) cc_final: 0.8792 (mmm160) REVERT: w 18 MET cc_start: 0.9427 (ptm) cc_final: 0.9037 (ptp) REVERT: w 34 GLU cc_start: 0.8426 (tm-30) cc_final: 0.8059 (tm-30) REVERT: w 49 GLU cc_start: 0.9169 (pp20) cc_final: 0.8722 (pp20) REVERT: w 53 GLN cc_start: 0.9302 (tt0) cc_final: 0.8562 (pt0) REVERT: w 66 PHE cc_start: 0.9033 (m-80) cc_final: 0.8767 (m-80) REVERT: b 112 GLU cc_start: 0.8998 (pt0) cc_final: 0.8797 (mm-30) REVERT: b 241 GLU cc_start: 0.8331 (OUTLIER) cc_final: 0.7962 (pp20) REVERT: b 277 MET cc_start: 0.9038 (tmm) cc_final: 0.8647 (tmm) REVERT: b 286 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8475 (tt) REVERT: b 292 MET cc_start: 0.9423 (mpp) cc_final: 0.9176 (mpp) REVERT: b 293 ASP cc_start: 0.8610 (OUTLIER) cc_final: 0.8199 (m-30) REVERT: b 380 MET cc_start: 0.8720 (tpp) cc_final: 0.8388 (tpp) REVERT: b 411 MET cc_start: 0.9316 (mmp) cc_final: 0.8758 (mpp) REVERT: b 416 LEU cc_start: 0.9647 (mt) cc_final: 0.9253 (mt) REVERT: b 466 MET cc_start: 0.9635 (ttp) cc_final: 0.9107 (ttp) REVERT: b 476 GLU cc_start: 0.9111 (OUTLIER) cc_final: 0.8600 (pp20) REVERT: b 477 LYS cc_start: 0.9485 (mmmt) cc_final: 0.9103 (mmmt) REVERT: b 484 ASP cc_start: 0.8729 (t0) cc_final: 0.8508 (t70) REVERT: f1 54 GLN cc_start: 0.7815 (mp10) cc_final: 0.7248 (mm-40) REVERT: W1 18 MET cc_start: 0.9225 (mmm) cc_final: 0.8916 (mmm) REVERT: W1 44 LYS cc_start: 0.9697 (mtpp) cc_final: 0.9419 (mtmm) REVERT: w1 45 LYS cc_start: 0.9208 (ptpp) cc_final: 0.8991 (ptpp) REVERT: U1 20 HIS cc_start: 0.9031 (OUTLIER) cc_final: 0.8700 (t-90) REVERT: U1 105 MET cc_start: 0.9538 (tpp) cc_final: 0.9296 (tpp) REVERT: B1 129 GLU cc_start: 0.8640 (pm20) cc_final: 0.8318 (pm20) REVERT: B1 136 MET cc_start: 0.8884 (ptp) cc_final: 0.8630 (pmm) REVERT: B1 204 TYR cc_start: 0.8628 (m-80) cc_final: 0.8344 (m-80) REVERT: B1 211 TYR cc_start: 0.8892 (t80) cc_final: 0.8554 (t80) REVERT: B1 277 MET cc_start: 0.8455 (ppp) cc_final: 0.8019 (ppp) REVERT: B1 292 MET cc_start: 0.9548 (mpp) cc_final: 0.9162 (mpp) REVERT: B1 380 MET cc_start: 0.8910 (tpp) cc_final: 0.8415 (mmm) REVERT: b1 61 ASP cc_start: 0.8414 (t0) cc_final: 0.8148 (m-30) REVERT: b1 78 GLN cc_start: 0.9450 (OUTLIER) cc_final: 0.9132 (tp-100) REVERT: b1 136 MET cc_start: 0.8922 (mtp) cc_final: 0.8610 (mtp) REVERT: b1 137 MET cc_start: 0.8888 (mmm) cc_final: 0.8627 (mmm) REVERT: b1 260 MET cc_start: 0.9533 (mmm) cc_final: 0.9156 (mtt) REVERT: b1 356 GLN cc_start: 0.9166 (mm-40) cc_final: 0.8629 (mm-40) REVERT: f2 82 THR cc_start: 0.9329 (OUTLIER) cc_final: 0.9103 (t) REVERT: f2 105 LEU cc_start: 0.9261 (mt) cc_final: 0.9017 (mt) REVERT: W2 7 LEU cc_start: 0.9683 (OUTLIER) cc_final: 0.9405 (mm) REVERT: W2 18 MET cc_start: 0.8855 (OUTLIER) cc_final: 0.8530 (tpp) REVERT: W2 44 LYS cc_start: 0.9582 (mtmp) cc_final: 0.9289 (mtmm) REVERT: W2 45 LYS cc_start: 0.9499 (mttm) cc_final: 0.9282 (mmmt) REVERT: W2 49 GLU cc_start: 0.9421 (tp30) cc_final: 0.9028 (tp30) REVERT: w2 3 ARG cc_start: 0.9700 (mmp80) cc_final: 0.9471 (mmp80) REVERT: U2 64 GLU cc_start: 0.8619 (mp0) cc_final: 0.8155 (mp0) REVERT: U2 74 GLN cc_start: 0.9473 (OUTLIER) cc_final: 0.9216 (pm20) REVERT: U2 84 MET cc_start: 0.9292 (tpp) cc_final: 0.8757 (tpp) REVERT: U2 92 MET cc_start: 0.9265 (mmm) cc_final: 0.8983 (mmm) REVERT: B2 78 GLN cc_start: 0.9474 (mt0) cc_final: 0.9039 (mm-40) REVERT: B2 277 MET cc_start: 0.9469 (tmm) cc_final: 0.9020 (tmm) REVERT: B2 292 MET cc_start: 0.8853 (pmm) cc_final: 0.8628 (pmm) REVERT: B2 356 GLN cc_start: 0.9138 (mt0) cc_final: 0.8712 (mt0) REVERT: B2 371 GLU cc_start: 0.8903 (pm20) cc_final: 0.8623 (pm20) REVERT: b2 36 ARG cc_start: 0.9107 (OUTLIER) cc_final: 0.8644 (ptp-170) REVERT: b2 62 ASP cc_start: 0.9396 (t0) cc_final: 0.9108 (t0) REVERT: b2 122 ASP cc_start: 0.8761 (t0) cc_final: 0.8396 (t0) REVERT: b2 144 MET cc_start: 0.8422 (tpp) cc_final: 0.8083 (tpp) REVERT: b2 268 GLN cc_start: 0.9267 (tp-100) cc_final: 0.8964 (tp-100) REVERT: b2 292 MET cc_start: 0.9467 (mmm) cc_final: 0.9107 (mpp) REVERT: b2 329 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8582 (tmtt) REVERT: b2 333 LEU cc_start: 0.9488 (pp) cc_final: 0.9272 (pp) REVERT: b2 334 MET cc_start: 0.8405 (tpp) cc_final: 0.8184 (tpp) REVERT: b2 372 GLN cc_start: 0.9438 (mt0) cc_final: 0.8874 (mt0) REVERT: b2 466 MET cc_start: 0.9053 (ppp) cc_final: 0.8743 (ppp) REVERT: f3 4 PHE cc_start: 0.7275 (OUTLIER) cc_final: 0.6880 (p90) REVERT: f3 9 ASP cc_start: 0.9472 (m-30) cc_final: 0.9159 (m-30) REVERT: f3 16 ASP cc_start: 0.8806 (t0) cc_final: 0.8402 (t0) REVERT: f3 103 LEU cc_start: 0.9740 (OUTLIER) cc_final: 0.9312 (tm) REVERT: W3 3 ARG cc_start: 0.9068 (mmp80) cc_final: 0.8643 (mmp80) REVERT: W3 18 MET cc_start: 0.9337 (tpp) cc_final: 0.8853 (mmm) REVERT: W3 66 PHE cc_start: 0.8690 (OUTLIER) cc_final: 0.8330 (m-80) REVERT: W3 67 TYR cc_start: 0.8589 (p90) cc_final: 0.8213 (p90) REVERT: U3 68 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7646 (mm-30) REVERT: U3 100 ASP cc_start: 0.9556 (OUTLIER) cc_final: 0.9217 (p0) REVERT: B3 74 ILE cc_start: 0.9684 (tt) cc_final: 0.9380 (tp) REVERT: B3 78 GLN cc_start: 0.9377 (mt0) cc_final: 0.9069 (mt0) REVERT: B3 136 MET cc_start: 0.9467 (ttm) cc_final: 0.9115 (ttm) REVERT: B3 244 GLN cc_start: 0.9041 (tt0) cc_final: 0.8762 (tm-30) REVERT: B3 252 TYR cc_start: 0.8865 (t80) cc_final: 0.7818 (t80) REVERT: B3 275 LYS cc_start: 0.9534 (mttm) cc_final: 0.9205 (mttm) REVERT: B3 397 MET cc_start: 0.8867 (mmm) cc_final: 0.8511 (mmm) REVERT: B3 411 MET cc_start: 0.9509 (mtp) cc_final: 0.9190 (mtp) REVERT: B3 463 GLU cc_start: 0.9056 (mt-10) cc_final: 0.8697 (mt-10) REVERT: b3 238 GLU cc_start: 0.8731 (tm-30) cc_final: 0.8510 (tm-30) REVERT: b3 252 TYR cc_start: 0.8969 (OUTLIER) cc_final: 0.8503 (m-80) REVERT: b3 258 MET cc_start: 0.8996 (ppp) cc_final: 0.8767 (ppp) REVERT: b3 285 GLU cc_start: 0.8033 (tp30) cc_final: 0.7419 (tp30) REVERT: b3 334 MET cc_start: 0.9396 (tpp) cc_final: 0.9076 (tpp) REVERT: b3 342 GLN cc_start: 0.9407 (mm110) cc_final: 0.8565 (mp10) REVERT: b3 380 MET cc_start: 0.8113 (tpp) cc_final: 0.7859 (tpp) REVERT: b3 388 SER cc_start: 0.9613 (OUTLIER) cc_final: 0.9359 (t) REVERT: b3 411 MET cc_start: 0.9318 (mmm) cc_final: 0.8911 (mmm) REVERT: b3 476 GLU cc_start: 0.9172 (tp30) cc_final: 0.8914 (tp30) REVERT: f4 23 MET cc_start: 0.9355 (mmt) cc_final: 0.8853 (mmt) REVERT: W4 56 MET cc_start: 0.8448 (tmm) cc_final: 0.8160 (tmm) REVERT: w4 3 ARG cc_start: 0.9591 (mmm-85) cc_final: 0.9028 (mmt90) REVERT: w4 21 LYS cc_start: 0.9516 (mmtt) cc_final: 0.9259 (mmtt) REVERT: w4 51 GLU cc_start: 0.9436 (pt0) cc_final: 0.9184 (pt0) REVERT: w4 66 PHE cc_start: 0.8811 (m-80) cc_final: 0.8390 (m-80) REVERT: U4 59 ASP cc_start: 0.8360 (OUTLIER) cc_final: 0.8050 (p0) REVERT: U4 92 MET cc_start: 0.9015 (mpp) cc_final: 0.8791 (pmm) REVERT: U4 105 MET cc_start: 0.9312 (tmm) cc_final: 0.8997 (tmm) REVERT: U4 117 ASP cc_start: 0.9075 (OUTLIER) cc_final: 0.8845 (p0) REVERT: B4 43 GLU cc_start: 0.8475 (tp30) cc_final: 0.8139 (tp30) REVERT: B4 122 ASP cc_start: 0.7899 (t0) cc_final: 0.7456 (t0) REVERT: B4 127 ASP cc_start: 0.7534 (OUTLIER) cc_final: 0.7106 (p0) REVERT: B4 137 MET cc_start: 0.9256 (mtp) cc_final: 0.8982 (mtt) REVERT: B4 144 MET cc_start: 0.8873 (ppp) cc_final: 0.8633 (ppp) REVERT: B4 181 ASN cc_start: 0.8964 (t0) cc_final: 0.8571 (t0) REVERT: B4 292 MET cc_start: 0.9434 (OUTLIER) cc_final: 0.8944 (mpp) REVERT: B4 342 GLN cc_start: 0.9331 (mm110) cc_final: 0.8556 (mm-40) REVERT: B4 349 ASN cc_start: 0.8813 (t0) cc_final: 0.8573 (t0) REVERT: B4 355 GLU cc_start: 0.9324 (mt-10) cc_final: 0.8731 (mt-10) REVERT: B4 372 GLN cc_start: 0.9559 (OUTLIER) cc_final: 0.9243 (pp30) REVERT: B4 447 TRP cc_start: 0.8828 (m100) cc_final: 0.8285 (m100) REVERT: B4 453 MET cc_start: 0.8266 (tpp) cc_final: 0.7623 (tpp) REVERT: B4 466 MET cc_start: 0.9577 (ttp) cc_final: 0.8918 (tmm) REVERT: B4 484 ASP cc_start: 0.8894 (OUTLIER) cc_final: 0.8632 (p0) REVERT: b4 75 GLN cc_start: 0.9011 (tp40) cc_final: 0.8478 (tp-100) REVERT: b4 136 MET cc_start: 0.9416 (ptt) cc_final: 0.9108 (ppp) REVERT: b4 144 MET cc_start: 0.9036 (mtm) cc_final: 0.8779 (ptp) REVERT: b4 230 ARG cc_start: 0.9060 (ttp-110) cc_final: 0.8585 (ptp-110) REVERT: b4 252 TYR cc_start: 0.8946 (OUTLIER) cc_final: 0.7787 (t80) REVERT: b4 255 MET cc_start: 0.9558 (pmm) cc_final: 0.9191 (pmm) REVERT: b4 397 MET cc_start: 0.8623 (mmm) cc_final: 0.8398 (mmm) REVERT: b4 411 MET cc_start: 0.9465 (mmm) cc_final: 0.9200 (mmm) REVERT: b4 453 MET cc_start: 0.8655 (OUTLIER) cc_final: 0.8348 (tmm) REVERT: b4 466 MET cc_start: 0.9387 (ppp) cc_final: 0.9141 (ppp) REVERT: b4 476 GLU cc_start: 0.9654 (tm-30) cc_final: 0.9435 (tp30) REVERT: b4 478 GLU cc_start: 0.9258 (mm-30) cc_final: 0.8921 (mm-30) REVERT: f5 86 GLU cc_start: 0.9119 (OUTLIER) cc_final: 0.8908 (tm-30) REVERT: W5 3 ARG cc_start: 0.9670 (mmp80) cc_final: 0.9459 (mmp80) REVERT: W5 51 GLU cc_start: 0.9559 (tp30) cc_final: 0.9085 (tp30) REVERT: W5 56 MET cc_start: 0.7511 (tmm) cc_final: 0.6293 (tmm) REVERT: W5 66 PHE cc_start: 0.9409 (m-80) cc_final: 0.9088 (m-80) REVERT: w5 18 MET cc_start: 0.9530 (mmm) cc_final: 0.9070 (mmm) REVERT: w5 45 LYS cc_start: 0.9709 (ptpp) cc_final: 0.9417 (ptpp) REVERT: w5 56 MET cc_start: 0.8821 (tmm) cc_final: 0.8214 (tmm) REVERT: U5 4 MET cc_start: 0.6858 (OUTLIER) cc_final: 0.6581 (pmt) REVERT: U5 39 PHE cc_start: 0.7924 (OUTLIER) cc_final: 0.6468 (m-80) REVERT: U5 84 MET cc_start: 0.8680 (tmm) cc_final: 0.8360 (tmm) REVERT: U5 113 ARG cc_start: 0.8299 (ptm-80) cc_final: 0.7952 (ptm-80) REVERT: B5 136 MET cc_start: 0.9306 (mtp) cc_final: 0.8782 (mtp) REVERT: B5 137 MET cc_start: 0.9241 (mmm) cc_final: 0.8969 (mmm) REVERT: B5 150 GLU cc_start: 0.7453 (pm20) cc_final: 0.6948 (pm20) REVERT: B5 170 ARG cc_start: 0.8558 (ttm-80) cc_final: 0.8139 (ttm-80) REVERT: B5 252 TYR cc_start: 0.8861 (m-80) cc_final: 0.7642 (m-80) REVERT: B5 259 LYS cc_start: 0.9559 (ttmt) cc_final: 0.9265 (ttmt) REVERT: B5 285 GLU cc_start: 0.9080 (tp30) cc_final: 0.8780 (tp30) REVERT: B5 412 PHE cc_start: 0.9521 (t80) cc_final: 0.9321 (t80) REVERT: B5 423 ARG cc_start: 0.9253 (mtm-85) cc_final: 0.8944 (mmm-85) REVERT: b5 134 PHE cc_start: 0.8959 (t80) cc_final: 0.8708 (t80) REVERT: b5 136 MET cc_start: 0.9181 (OUTLIER) cc_final: 0.8321 (pmm) REVERT: b5 137 MET cc_start: 0.9340 (tpp) cc_final: 0.9114 (tpp) REVERT: b5 215 MET cc_start: 0.5836 (ppp) cc_final: 0.4867 (ppp) REVERT: b5 277 MET cc_start: 0.8809 (tpp) cc_final: 0.8496 (tpp) REVERT: b5 292 MET cc_start: 0.9519 (mtm) cc_final: 0.9252 (mtm) REVERT: b5 334 MET cc_start: 0.9100 (mmm) cc_final: 0.8672 (mmm) REVERT: b5 416 LEU cc_start: 0.9551 (mt) cc_final: 0.9342 (mt) REVERT: b5 498 MET cc_start: 0.9462 (OUTLIER) cc_final: 0.9186 (ptt) REVERT: v 87 MET cc_start: 0.8336 (mmm) cc_final: 0.7402 (mmm) REVERT: V2 8 MET cc_start: 0.9164 (mmm) cc_final: 0.8707 (mmm) REVERT: V2 196 ARG cc_start: 0.7541 (ptm160) cc_final: 0.7201 (ptm160) REVERT: v2 53 GLU cc_start: 0.8299 (tm-30) cc_final: 0.8090 (tm-30) REVERT: v2 59 TYR cc_start: 0.9239 (m-80) cc_final: 0.8685 (m-80) REVERT: o 64 ASP cc_start: 0.8207 (t0) cc_final: 0.7933 (t0) REVERT: o 87 MET cc_start: 0.8994 (mmt) cc_final: 0.8590 (mmt) REVERT: O1 8 MET cc_start: 0.9396 (mmm) cc_final: 0.9043 (mmm) REVERT: O1 87 MET cc_start: 0.8451 (mmm) cc_final: 0.7708 (mmm) REVERT: O1 151 MET cc_start: 0.7729 (pmm) cc_final: 0.6678 (pmm) REVERT: o1 8 MET cc_start: 0.8438 (mmm) cc_final: 0.8033 (mmm) REVERT: o1 102 GLU cc_start: 0.8686 (OUTLIER) cc_final: 0.8361 (pp20) REVERT: o1 151 MET cc_start: 0.9449 (tpp) cc_final: 0.8955 (tpp) REVERT: O2 87 MET cc_start: 0.8122 (mmp) cc_final: 0.7333 (mmt) REVERT: O2 173 VAL cc_start: 0.1720 (OUTLIER) cc_final: 0.1478 (m) REVERT: o2 8 MET cc_start: 0.9431 (mmm) cc_final: 0.9107 (mmm) REVERT: o2 195 PHE cc_start: 0.7887 (p90) cc_final: 0.7421 (p90) REVERT: P1 8 MET cc_start: 0.9473 (pmm) cc_final: 0.9253 (pmm) REVERT: P1 49 GLU cc_start: 0.8716 (OUTLIER) cc_final: 0.8464 (tm-30) REVERT: P1 87 MET cc_start: 0.7985 (tpp) cc_final: 0.7659 (tpp) REVERT: p1 59 TYR cc_start: 0.8733 (m-80) cc_final: 0.8246 (m-80) REVERT: p1 151 MET cc_start: 0.9039 (pmm) cc_final: 0.8564 (pmm) REVERT: p1 164 MET cc_start: 0.7717 (tpp) cc_final: 0.7424 (tpp) REVERT: p1 195 PHE cc_start: 0.5573 (OUTLIER) cc_final: 0.4345 (p90) REVERT: P2 87 MET cc_start: 0.7530 (mmt) cc_final: 0.6886 (mmt) REVERT: P2 173 VAL cc_start: -0.2906 (OUTLIER) cc_final: -0.3144 (m) REVERT: q 87 MET cc_start: 0.7309 (OUTLIER) cc_final: 0.6970 (ppp) REVERT: Q1 87 MET cc_start: 0.5669 (tpp) cc_final: 0.5309 (tpp) REVERT: Q1 151 MET cc_start: 0.4915 (tmt) cc_final: 0.4589 (tmt) REVERT: q1 55 TYR cc_start: 0.9342 (p90) cc_final: 0.8827 (p90) REVERT: q1 96 LEU cc_start: 0.9575 (tp) cc_final: 0.9260 (pp) REVERT: Q2 164 MET cc_start: 0.1543 (tmt) cc_final: 0.1071 (tmt) REVERT: q2 164 MET cc_start: 0.1844 (tmm) cc_final: 0.1583 (tmm) REVERT: r 192 ASP cc_start: -0.2040 (OUTLIER) cc_final: -0.2662 (t70) REVERT: r1 164 MET cc_start: 0.1055 (ppp) cc_final: -0.2197 (mtt) REVERT: r1 212 MET cc_start: 0.5259 (tpp) cc_final: 0.3331 (ptt) REVERT: r2 87 MET cc_start: 0.5989 (OUTLIER) cc_final: 0.5773 (pmm) outliers start: 605 outliers final: 523 residues processed: 1771 average time/residue: 0.9542 time to fit residues: 3018.8637 Evaluate side-chains 1841 residues out of total 12216 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 570 poor density : 1271 time to evaluate : 9.540 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 25 HIS Chi-restraints excluded: chain B residue 82 VAL Chi-restraints excluded: chain B residue 133 THR Chi-restraints excluded: chain B residue 256 GLU Chi-restraints excluded: chain B residue 262 ASP Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 337 ASP Chi-restraints excluded: chain B residue 341 LEU Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain B residue 381 SER Chi-restraints excluded: chain B residue 384 THR Chi-restraints excluded: chain B residue 446 ASP Chi-restraints excluded: chain B residue 455 ILE Chi-restraints excluded: chain B residue 474 THR Chi-restraints excluded: chain O residue 61 ASP Chi-restraints excluded: chain O residue 67 TRP Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 104 ASP Chi-restraints excluded: chain O residue 131 VAL Chi-restraints excluded: chain O residue 138 THR Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 155 ARG Chi-restraints excluded: chain O residue 159 THR Chi-restraints excluded: chain O residue 180 THR Chi-restraints excluded: chain O residue 196 ARG Chi-restraints excluded: chain O residue 198 VAL Chi-restraints excluded: chain O residue 242 THR Chi-restraints excluded: chain P residue 8 MET Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 46 THR Chi-restraints excluded: chain P residue 67 TRP Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 174 VAL Chi-restraints excluded: chain P residue 183 VAL Chi-restraints excluded: chain P residue 225 ASN Chi-restraints excluded: chain Q residue 41 LYS Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 67 TRP Chi-restraints excluded: chain Q residue 118 ASP Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 145 ASN Chi-restraints excluded: chain Q residue 167 THR Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 235 PHE Chi-restraints excluded: chain R residue 15 THR Chi-restraints excluded: chain R residue 131 VAL Chi-restraints excluded: chain R residue 162 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 225 ASN Chi-restraints excluded: chain U residue 4 MET Chi-restraints excluded: chain U residue 10 ARG Chi-restraints excluded: chain U residue 55 GLU Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 110 TYR Chi-restraints excluded: chain U residue 116 ASP Chi-restraints excluded: chain U residue 117 ASP Chi-restraints excluded: chain V residue 15 THR Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 34 VAL Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 66 ASP Chi-restraints excluded: chain V residue 87 MET Chi-restraints excluded: chain V residue 138 THR Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 154 ASP Chi-restraints excluded: chain V residue 155 ARG Chi-restraints excluded: chain V residue 165 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain V residue 242 THR Chi-restraints excluded: chain W residue 36 THR Chi-restraints excluded: chain W residue 38 THR Chi-restraints excluded: chain W residue 50 LEU Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 48 ASN Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 72 VAL Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 90 VAL Chi-restraints excluded: chain f residue 109 VAL Chi-restraints excluded: chain f residue 113 VAL Chi-restraints excluded: chain w residue 14 LEU Chi-restraints excluded: chain w residue 25 THR Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain b residue 25 HIS Chi-restraints excluded: chain b residue 31 PHE Chi-restraints excluded: chain b residue 49 LEU Chi-restraints excluded: chain b residue 107 PHE Chi-restraints excluded: chain b residue 127 ASP Chi-restraints excluded: chain b residue 136 MET Chi-restraints excluded: chain b residue 171 MET Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain b residue 236 VAL Chi-restraints excluded: chain b residue 241 GLU Chi-restraints excluded: chain b residue 255 MET Chi-restraints excluded: chain b residue 269 LEU Chi-restraints excluded: chain b residue 286 LEU Chi-restraints excluded: chain b residue 293 ASP Chi-restraints excluded: chain b residue 296 LEU Chi-restraints excluded: chain b residue 456 ASP Chi-restraints excluded: chain b residue 458 LEU Chi-restraints excluded: chain b residue 476 GLU Chi-restraints excluded: chain f1 residue 48 ASN Chi-restraints excluded: chain f1 residue 56 VAL Chi-restraints excluded: chain f1 residue 81 LEU Chi-restraints excluded: chain f1 residue 93 VAL Chi-restraints excluded: chain f1 residue 102 HIS Chi-restraints excluded: chain W1 residue 17 LEU Chi-restraints excluded: chain W1 residue 23 VAL Chi-restraints excluded: chain W1 residue 27 GLN Chi-restraints excluded: chain W1 residue 39 SER Chi-restraints excluded: chain W1 residue 50 LEU Chi-restraints excluded: chain w1 residue 23 VAL Chi-restraints excluded: chain w1 residue 25 THR Chi-restraints excluded: chain w1 residue 36 THR Chi-restraints excluded: chain U1 residue 14 LEU Chi-restraints excluded: chain U1 residue 20 HIS Chi-restraints excluded: chain U1 residue 47 THR Chi-restraints excluded: chain U1 residue 52 THR Chi-restraints excluded: chain U1 residue 54 GLU Chi-restraints excluded: chain U1 residue 69 VAL Chi-restraints excluded: chain U1 residue 91 VAL Chi-restraints excluded: chain U1 residue 132 TYR Chi-restraints excluded: chain B1 residue 25 HIS Chi-restraints excluded: chain B1 residue 31 PHE Chi-restraints excluded: chain B1 residue 35 LEU Chi-restraints excluded: chain B1 residue 52 ASN Chi-restraints excluded: chain B1 residue 82 VAL Chi-restraints excluded: chain B1 residue 91 ARG Chi-restraints excluded: chain B1 residue 158 ASP Chi-restraints excluded: chain B1 residue 182 ASN Chi-restraints excluded: chain B1 residue 234 ILE Chi-restraints excluded: chain B1 residue 255 MET Chi-restraints excluded: chain B1 residue 262 ASP Chi-restraints excluded: chain B1 residue 269 LEU Chi-restraints excluded: chain B1 residue 325 LEU Chi-restraints excluded: chain B1 residue 455 ILE Chi-restraints excluded: chain B1 residue 474 THR Chi-restraints excluded: chain b1 residue 35 LEU Chi-restraints excluded: chain b1 residue 78 GLN Chi-restraints excluded: chain b1 residue 82 VAL Chi-restraints excluded: chain b1 residue 218 LYS Chi-restraints excluded: chain b1 residue 255 MET Chi-restraints excluded: chain b1 residue 261 LEU Chi-restraints excluded: chain b1 residue 269 LEU Chi-restraints excluded: chain b1 residue 273 ILE Chi-restraints excluded: chain b1 residue 274 VAL Chi-restraints excluded: chain b1 residue 277 MET Chi-restraints excluded: chain b1 residue 296 LEU Chi-restraints excluded: chain b1 residue 339 LEU Chi-restraints excluded: chain b1 residue 347 THR Chi-restraints excluded: chain b1 residue 358 LEU Chi-restraints excluded: chain b1 residue 484 ASP Chi-restraints excluded: chain f2 residue 45 ASP Chi-restraints excluded: chain f2 residue 56 VAL Chi-restraints excluded: chain f2 residue 58 VAL Chi-restraints excluded: chain f2 residue 82 THR Chi-restraints excluded: chain f2 residue 113 VAL Chi-restraints excluded: chain W2 residue 2 THR Chi-restraints excluded: chain W2 residue 7 LEU Chi-restraints excluded: chain W2 residue 14 LEU Chi-restraints excluded: chain W2 residue 18 MET Chi-restraints excluded: chain W2 residue 23 VAL Chi-restraints excluded: chain W2 residue 39 SER Chi-restraints excluded: chain W2 residue 40 VAL Chi-restraints excluded: chain W2 residue 43 LEU Chi-restraints excluded: chain W2 residue 47 ILE Chi-restraints excluded: chain W2 residue 50 LEU Chi-restraints excluded: chain w2 residue 19 THR Chi-restraints excluded: chain w2 residue 23 VAL Chi-restraints excluded: chain w2 residue 33 VAL Chi-restraints excluded: chain w2 residue 38 THR Chi-restraints excluded: chain U2 residue 74 GLN Chi-restraints excluded: chain U2 residue 105 MET Chi-restraints excluded: chain B2 residue 25 HIS Chi-restraints excluded: chain B2 residue 82 VAL Chi-restraints excluded: chain B2 residue 107 PHE Chi-restraints excluded: chain B2 residue 125 CYS Chi-restraints excluded: chain B2 residue 145 HIS Chi-restraints excluded: chain B2 residue 245 THR Chi-restraints excluded: chain B2 residue 269 LEU Chi-restraints excluded: chain B2 residue 274 VAL Chi-restraints excluded: chain B2 residue 325 LEU Chi-restraints excluded: chain B2 residue 330 VAL Chi-restraints excluded: chain B2 residue 334 MET Chi-restraints excluded: chain B2 residue 341 LEU Chi-restraints excluded: chain B2 residue 384 THR Chi-restraints excluded: chain B2 residue 407 GLN Chi-restraints excluded: chain B2 residue 467 LEU Chi-restraints excluded: chain B2 residue 474 THR Chi-restraints excluded: chain B2 residue 484 ASP Chi-restraints excluded: chain B2 residue 497 THR Chi-restraints excluded: chain b2 residue 31 PHE Chi-restraints excluded: chain b2 residue 35 LEU Chi-restraints excluded: chain b2 residue 36 ARG Chi-restraints excluded: chain b2 residue 63 LEU Chi-restraints excluded: chain b2 residue 81 ILE Chi-restraints excluded: chain b2 residue 107 PHE Chi-restraints excluded: chain b2 residue 132 ARG Chi-restraints excluded: chain b2 residue 136 MET Chi-restraints excluded: chain b2 residue 171 MET Chi-restraints excluded: chain b2 residue 206 VAL Chi-restraints excluded: chain b2 residue 222 ILE Chi-restraints excluded: chain b2 residue 269 LEU Chi-restraints excluded: chain b2 residue 273 ILE Chi-restraints excluded: chain b2 residue 325 LEU Chi-restraints excluded: chain b2 residue 329 LYS Chi-restraints excluded: chain b2 residue 384 THR Chi-restraints excluded: chain b2 residue 416 LEU Chi-restraints excluded: chain b2 residue 484 ASP Chi-restraints excluded: chain f3 residue 4 PHE Chi-restraints excluded: chain f3 residue 56 VAL Chi-restraints excluded: chain f3 residue 65 LEU Chi-restraints excluded: chain f3 residue 69 THR Chi-restraints excluded: chain f3 residue 79 ASP Chi-restraints excluded: chain f3 residue 90 VAL Chi-restraints excluded: chain f3 residue 93 VAL Chi-restraints excluded: chain f3 residue 103 LEU Chi-restraints excluded: chain f3 residue 105 LEU Chi-restraints excluded: chain f3 residue 109 VAL Chi-restraints excluded: chain W3 residue 16 ASP Chi-restraints excluded: chain W3 residue 23 VAL Chi-restraints excluded: chain W3 residue 66 PHE Chi-restraints excluded: chain w3 residue 23 VAL Chi-restraints excluded: chain w3 residue 42 ASP Chi-restraints excluded: chain w3 residue 49 GLU Chi-restraints excluded: chain U3 residue 19 LYS Chi-restraints excluded: chain U3 residue 20 HIS Chi-restraints excluded: chain U3 residue 34 PHE Chi-restraints excluded: chain U3 residue 52 THR Chi-restraints excluded: chain U3 residue 74 GLN Chi-restraints excluded: chain U3 residue 77 ASP Chi-restraints excluded: chain U3 residue 100 ASP Chi-restraints excluded: chain U3 residue 129 VAL Chi-restraints excluded: chain U3 residue 130 ILE Chi-restraints excluded: chain B3 residue 25 HIS Chi-restraints excluded: chain B3 residue 35 LEU Chi-restraints excluded: chain B3 residue 52 ASN Chi-restraints excluded: chain B3 residue 61 ASP Chi-restraints excluded: chain B3 residue 82 VAL Chi-restraints excluded: chain B3 residue 173 SER Chi-restraints excluded: chain B3 residue 206 VAL Chi-restraints excluded: chain B3 residue 232 SER Chi-restraints excluded: chain B3 residue 255 MET Chi-restraints excluded: chain B3 residue 292 MET Chi-restraints excluded: chain B3 residue 349 ASN Chi-restraints excluded: chain B3 residue 366 LEU Chi-restraints excluded: chain B3 residue 425 VAL Chi-restraints excluded: chain B3 residue 455 ILE Chi-restraints excluded: chain B3 residue 495 ARG Chi-restraints excluded: chain b3 residue 25 HIS Chi-restraints excluded: chain b3 residue 82 VAL Chi-restraints excluded: chain b3 residue 171 MET Chi-restraints excluded: chain b3 residue 226 LEU Chi-restraints excluded: chain b3 residue 252 TYR Chi-restraints excluded: chain b3 residue 274 VAL Chi-restraints excluded: chain b3 residue 337 ASP Chi-restraints excluded: chain b3 residue 340 ASN Chi-restraints excluded: chain b3 residue 341 LEU Chi-restraints excluded: chain b3 residue 366 LEU Chi-restraints excluded: chain b3 residue 388 SER Chi-restraints excluded: chain b3 residue 433 PHE Chi-restraints excluded: chain b3 residue 455 ILE Chi-restraints excluded: chain b3 residue 474 THR Chi-restraints excluded: chain f4 residue 4 PHE Chi-restraints excluded: chain f4 residue 30 THR Chi-restraints excluded: chain f4 residue 56 VAL Chi-restraints excluded: chain f4 residue 79 ASP Chi-restraints excluded: chain f4 residue 90 VAL Chi-restraints excluded: chain f4 residue 103 LEU Chi-restraints excluded: chain f4 residue 109 VAL Chi-restraints excluded: chain W4 residue 23 VAL Chi-restraints excluded: chain w4 residue 57 THR Chi-restraints excluded: chain U4 residue 20 HIS Chi-restraints excluded: chain U4 residue 22 THR Chi-restraints excluded: chain U4 residue 44 VAL Chi-restraints excluded: chain U4 residue 57 ASP Chi-restraints excluded: chain U4 residue 59 ASP Chi-restraints excluded: chain U4 residue 69 VAL Chi-restraints excluded: chain U4 residue 75 VAL Chi-restraints excluded: chain U4 residue 98 LEU Chi-restraints excluded: chain U4 residue 117 ASP Chi-restraints excluded: chain U4 residue 132 TYR Chi-restraints excluded: chain B4 residue 25 HIS Chi-restraints excluded: chain B4 residue 31 PHE Chi-restraints excluded: chain B4 residue 125 CYS Chi-restraints excluded: chain B4 residue 127 ASP Chi-restraints excluded: chain B4 residue 237 PHE Chi-restraints excluded: chain B4 residue 255 MET Chi-restraints excluded: chain B4 residue 292 MET Chi-restraints excluded: chain B4 residue 340 ASN Chi-restraints excluded: chain B4 residue 341 LEU Chi-restraints excluded: chain B4 residue 372 GLN Chi-restraints excluded: chain B4 residue 384 THR Chi-restraints excluded: chain B4 residue 455 ILE Chi-restraints excluded: chain B4 residue 484 ASP Chi-restraints excluded: chain b4 residue 77 HIS Chi-restraints excluded: chain b4 residue 122 ASP Chi-restraints excluded: chain b4 residue 127 ASP Chi-restraints excluded: chain b4 residue 159 THR Chi-restraints excluded: chain b4 residue 183 THR Chi-restraints excluded: chain b4 residue 202 LEU Chi-restraints excluded: chain b4 residue 215 MET Chi-restraints excluded: chain b4 residue 252 TYR Chi-restraints excluded: chain b4 residue 273 ILE Chi-restraints excluded: chain b4 residue 274 VAL Chi-restraints excluded: chain b4 residue 286 LEU Chi-restraints excluded: chain b4 residue 339 LEU Chi-restraints excluded: chain b4 residue 340 ASN Chi-restraints excluded: chain b4 residue 358 LEU Chi-restraints excluded: chain b4 residue 444 ASN Chi-restraints excluded: chain b4 residue 446 ASP Chi-restraints excluded: chain b4 residue 453 MET Chi-restraints excluded: chain b4 residue 456 ASP Chi-restraints excluded: chain b4 residue 472 LEU Chi-restraints excluded: chain b4 residue 474 THR Chi-restraints excluded: chain f5 residue 4 PHE Chi-restraints excluded: chain f5 residue 23 MET Chi-restraints excluded: chain f5 residue 29 ILE Chi-restraints excluded: chain f5 residue 42 VAL Chi-restraints excluded: chain f5 residue 49 ILE Chi-restraints excluded: chain f5 residue 56 VAL Chi-restraints excluded: chain f5 residue 70 ASP Chi-restraints excluded: chain f5 residue 82 THR Chi-restraints excluded: chain f5 residue 86 GLU Chi-restraints excluded: chain f5 residue 90 VAL Chi-restraints excluded: chain f5 residue 109 VAL Chi-restraints excluded: chain W5 residue 14 LEU Chi-restraints excluded: chain W5 residue 17 LEU Chi-restraints excluded: chain W5 residue 23 VAL Chi-restraints excluded: chain W5 residue 50 LEU Chi-restraints excluded: chain W5 residue 68 VAL Chi-restraints excluded: chain w5 residue 7 LEU Chi-restraints excluded: chain w5 residue 23 VAL Chi-restraints excluded: chain w5 residue 42 ASP Chi-restraints excluded: chain U5 residue 4 MET Chi-restraints excluded: chain U5 residue 17 LEU Chi-restraints excluded: chain U5 residue 20 HIS Chi-restraints excluded: chain U5 residue 39 PHE Chi-restraints excluded: chain U5 residue 52 THR Chi-restraints excluded: chain U5 residue 56 LEU Chi-restraints excluded: chain U5 residue 66 HIS Chi-restraints excluded: chain U5 residue 75 VAL Chi-restraints excluded: chain B5 residue 25 HIS Chi-restraints excluded: chain B5 residue 39 ASN Chi-restraints excluded: chain B5 residue 45 VAL Chi-restraints excluded: chain B5 residue 95 ARG Chi-restraints excluded: chain B5 residue 128 VAL Chi-restraints excluded: chain B5 residue 181 ASN Chi-restraints excluded: chain B5 residue 206 VAL Chi-restraints excluded: chain B5 residue 207 SER Chi-restraints excluded: chain B5 residue 343 THR Chi-restraints excluded: chain B5 residue 358 LEU Chi-restraints excluded: chain B5 residue 413 LEU Chi-restraints excluded: chain B5 residue 414 CYS Chi-restraints excluded: chain B5 residue 425 VAL Chi-restraints excluded: chain B5 residue 466 MET Chi-restraints excluded: chain B5 residue 474 THR Chi-restraints excluded: chain B5 residue 497 THR Chi-restraints excluded: chain b5 residue 35 LEU Chi-restraints excluded: chain b5 residue 122 ASP Chi-restraints excluded: chain b5 residue 125 CYS Chi-restraints excluded: chain b5 residue 136 MET Chi-restraints excluded: chain b5 residue 153 VAL Chi-restraints excluded: chain b5 residue 218 LYS Chi-restraints excluded: chain b5 residue 254 VAL Chi-restraints excluded: chain b5 residue 262 ASP Chi-restraints excluded: chain b5 residue 269 LEU Chi-restraints excluded: chain b5 residue 273 ILE Chi-restraints excluded: chain b5 residue 296 LEU Chi-restraints excluded: chain b5 residue 333 LEU Chi-restraints excluded: chain b5 residue 371 GLU Chi-restraints excluded: chain b5 residue 425 VAL Chi-restraints excluded: chain b5 residue 446 ASP Chi-restraints excluded: chain b5 residue 498 MET Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 183 VAL Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain v residue 232 ASN Chi-restraints excluded: chain V1 residue 39 LEU Chi-restraints excluded: chain V1 residue 42 VAL Chi-restraints excluded: chain V1 residue 51 THR Chi-restraints excluded: chain V1 residue 102 GLU Chi-restraints excluded: chain V1 residue 131 VAL Chi-restraints excluded: chain V1 residue 145 ASN Chi-restraints excluded: chain V1 residue 159 THR Chi-restraints excluded: chain V1 residue 174 VAL Chi-restraints excluded: chain V1 residue 190 VAL Chi-restraints excluded: chain V1 residue 242 THR Chi-restraints excluded: chain v1 residue 19 VAL Chi-restraints excluded: chain v1 residue 116 THR Chi-restraints excluded: chain v1 residue 132 THR Chi-restraints excluded: chain v1 residue 146 VAL Chi-restraints excluded: chain v1 residue 154 ASP Chi-restraints excluded: chain v1 residue 158 VAL Chi-restraints excluded: chain v1 residue 165 THR Chi-restraints excluded: chain v1 residue 191 THR Chi-restraints excluded: chain v1 residue 206 THR Chi-restraints excluded: chain v1 residue 216 VAL Chi-restraints excluded: chain v1 residue 232 ASN Chi-restraints excluded: chain V2 residue 17 LEU Chi-restraints excluded: chain V2 residue 42 VAL Chi-restraints excluded: chain V2 residue 104 ASP Chi-restraints excluded: chain V2 residue 131 VAL Chi-restraints excluded: chain V2 residue 165 THR Chi-restraints excluded: chain V2 residue 179 THR Chi-restraints excluded: chain V2 residue 183 VAL Chi-restraints excluded: chain V2 residue 214 ILE Chi-restraints excluded: chain V2 residue 217 ASN Chi-restraints excluded: chain v2 residue 15 THR Chi-restraints excluded: chain v2 residue 16 THR Chi-restraints excluded: chain v2 residue 61 ASP Chi-restraints excluded: chain v2 residue 64 ASP Chi-restraints excluded: chain v2 residue 74 GLN Chi-restraints excluded: chain v2 residue 214 ILE Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 50 LEU Chi-restraints excluded: chain o residue 55 TYR Chi-restraints excluded: chain o residue 116 THR Chi-restraints excluded: chain o residue 125 SER Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 174 VAL Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 224 VAL Chi-restraints excluded: chain O1 residue 35 ASP Chi-restraints excluded: chain O1 residue 64 ASP Chi-restraints excluded: chain O1 residue 67 TRP Chi-restraints excluded: chain O1 residue 96 LEU Chi-restraints excluded: chain O1 residue 131 VAL Chi-restraints excluded: chain O1 residue 132 THR Chi-restraints excluded: chain O1 residue 145 ASN Chi-restraints excluded: chain O1 residue 164 MET Chi-restraints excluded: chain O1 residue 195 PHE Chi-restraints excluded: chain O1 residue 224 VAL Chi-restraints excluded: chain O1 residue 238 VAL Chi-restraints excluded: chain O1 residue 240 GLU Chi-restraints excluded: chain o1 residue 49 GLU Chi-restraints excluded: chain o1 residue 50 LEU Chi-restraints excluded: chain o1 residue 55 TYR Chi-restraints excluded: chain o1 residue 94 GLN Chi-restraints excluded: chain o1 residue 102 GLU Chi-restraints excluded: chain o1 residue 104 ASP Chi-restraints excluded: chain o1 residue 114 ASN Chi-restraints excluded: chain o1 residue 119 VAL Chi-restraints excluded: chain o1 residue 137 ILE Chi-restraints excluded: chain o1 residue 145 ASN Chi-restraints excluded: chain o1 residue 154 ASP Chi-restraints excluded: chain o1 residue 162 THR Chi-restraints excluded: chain o1 residue 195 PHE Chi-restraints excluded: chain o1 residue 203 THR Chi-restraints excluded: chain O2 residue 15 THR Chi-restraints excluded: chain O2 residue 16 THR Chi-restraints excluded: chain O2 residue 39 LEU Chi-restraints excluded: chain O2 residue 45 LEU Chi-restraints excluded: chain O2 residue 67 TRP Chi-restraints excluded: chain O2 residue 136 VAL Chi-restraints excluded: chain O2 residue 145 ASN Chi-restraints excluded: chain O2 residue 148 ARG Chi-restraints excluded: chain O2 residue 173 VAL Chi-restraints excluded: chain o2 residue 10 VAL Chi-restraints excluded: chain o2 residue 42 VAL Chi-restraints excluded: chain o2 residue 44 ASP Chi-restraints excluded: chain o2 residue 84 LEU Chi-restraints excluded: chain o2 residue 127 ILE Chi-restraints excluded: chain o2 residue 174 VAL Chi-restraints excluded: chain o2 residue 182 THR Chi-restraints excluded: chain o2 residue 183 VAL Chi-restraints excluded: chain o2 residue 219 VAL Chi-restraints excluded: chain p residue 51 THR Chi-restraints excluded: chain p residue 67 TRP Chi-restraints excluded: chain p residue 120 PHE Chi-restraints excluded: chain p residue 154 ASP Chi-restraints excluded: chain p residue 235 PHE Chi-restraints excluded: chain p residue 241 ILE Chi-restraints excluded: chain P1 residue 17 LEU Chi-restraints excluded: chain P1 residue 49 GLU Chi-restraints excluded: chain P1 residue 155 ARG Chi-restraints excluded: chain P1 residue 159 THR Chi-restraints excluded: chain p1 residue 16 THR Chi-restraints excluded: chain p1 residue 42 VAL Chi-restraints excluded: chain p1 residue 57 ASP Chi-restraints excluded: chain p1 residue 60 LEU Chi-restraints excluded: chain p1 residue 124 VAL Chi-restraints excluded: chain p1 residue 146 VAL Chi-restraints excluded: chain p1 residue 162 THR Chi-restraints excluded: chain p1 residue 183 VAL Chi-restraints excluded: chain p1 residue 195 PHE Chi-restraints excluded: chain p1 residue 201 ASP Chi-restraints excluded: chain p1 residue 216 VAL Chi-restraints excluded: chain P2 residue 62 ASP Chi-restraints excluded: chain P2 residue 131 VAL Chi-restraints excluded: chain P2 residue 164 MET Chi-restraints excluded: chain P2 residue 173 VAL Chi-restraints excluded: chain P2 residue 180 THR Chi-restraints excluded: chain P2 residue 226 ILE Chi-restraints excluded: chain p2 residue 10 VAL Chi-restraints excluded: chain p2 residue 15 THR Chi-restraints excluded: chain p2 residue 91 GLN Chi-restraints excluded: chain p2 residue 125 SER Chi-restraints excluded: chain p2 residue 137 ILE Chi-restraints excluded: chain p2 residue 142 LYS Chi-restraints excluded: chain p2 residue 201 ASP Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 87 MET Chi-restraints excluded: chain q residue 158 VAL Chi-restraints excluded: chain q residue 162 THR Chi-restraints excluded: chain q residue 224 VAL Chi-restraints excluded: chain Q1 residue 29 ASN Chi-restraints excluded: chain Q1 residue 46 THR Chi-restraints excluded: chain Q1 residue 67 TRP Chi-restraints excluded: chain Q1 residue 119 VAL Chi-restraints excluded: chain Q1 residue 207 VAL Chi-restraints excluded: chain Q1 residue 224 VAL Chi-restraints excluded: chain Q1 residue 232 ASN Chi-restraints excluded: chain Q1 residue 241 ILE Chi-restraints excluded: chain Q1 residue 242 THR Chi-restraints excluded: chain q1 residue 42 VAL Chi-restraints excluded: chain q1 residue 51 THR Chi-restraints excluded: chain q1 residue 110 ILE Chi-restraints excluded: chain q1 residue 131 VAL Chi-restraints excluded: chain q1 residue 174 VAL Chi-restraints excluded: chain q1 residue 179 THR Chi-restraints excluded: chain Q2 residue 31 LEU Chi-restraints excluded: chain Q2 residue 67 TRP Chi-restraints excluded: chain Q2 residue 97 LEU Chi-restraints excluded: chain Q2 residue 105 THR Chi-restraints excluded: chain Q2 residue 138 THR Chi-restraints excluded: chain Q2 residue 145 ASN Chi-restraints excluded: chain Q2 residue 166 VAL Chi-restraints excluded: chain Q2 residue 190 VAL Chi-restraints excluded: chain q2 residue 110 ILE Chi-restraints excluded: chain q2 residue 114 ASN Chi-restraints excluded: chain q2 residue 162 THR Chi-restraints excluded: chain q2 residue 195 PHE Chi-restraints excluded: chain q2 residue 241 ILE Chi-restraints excluded: chain r residue 131 VAL Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain r residue 192 ASP Chi-restraints excluded: chain r residue 216 VAL Chi-restraints excluded: chain R1 residue 90 GLU Chi-restraints excluded: chain R1 residue 155 ARG Chi-restraints excluded: chain R1 residue 180 THR Chi-restraints excluded: chain R1 residue 225 ASN Chi-restraints excluded: chain R1 residue 232 ASN Chi-restraints excluded: chain r1 residue 16 THR Chi-restraints excluded: chain r1 residue 70 THR Chi-restraints excluded: chain r1 residue 102 GLU Chi-restraints excluded: chain r1 residue 224 VAL Chi-restraints excluded: chain r1 residue 228 VAL Chi-restraints excluded: chain R2 residue 174 VAL Chi-restraints excluded: chain R2 residue 206 THR Chi-restraints excluded: chain r2 residue 16 THR Chi-restraints excluded: chain r2 residue 87 MET Chi-restraints excluded: chain r2 residue 140 THR Chi-restraints excluded: chain r2 residue 146 VAL Chi-restraints excluded: chain r2 residue 158 VAL Chi-restraints excluded: chain r2 residue 162 THR Chi-restraints excluded: chain r2 residue 180 THR Chi-restraints excluded: chain r2 residue 217 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1519 random chunks: chunk 957 optimal weight: 6.9990 chunk 1283 optimal weight: 50.0000 chunk 369 optimal weight: 20.0000 chunk 1111 optimal weight: 0.0870 chunk 177 optimal weight: 20.0000 chunk 334 optimal weight: 8.9990 chunk 1206 optimal weight: 20.0000 chunk 505 optimal weight: 3.9990 chunk 1239 optimal weight: 5.9990 chunk 152 optimal weight: 6.9990 chunk 222 optimal weight: 0.9990 overall best weight: 3.6166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 145 HIS ** B 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 5 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 6 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f2 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 4 GLN ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w4 53 GLN ** B4 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v1 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v1 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O1 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1 29 ASN ** R1 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R2 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r2 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.087445 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.062626 restraints weight = 596942.794| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.064032 restraints weight = 344353.110| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3223 r_free = 0.3223 target = 0.064875 restraints weight = 235108.245| |-----------------------------------------------------------------------------| r_work (final): 0.3164 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 0.2107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 1.003 122960 Z= 0.507 Angle : 0.757 59.200 167833 Z= 0.394 Chirality : 0.045 0.460 18700 Planarity : 0.005 0.240 21226 Dihedral : 13.583 83.685 19054 Min Nonbonded Distance : 1.528 Molprobity Statistics. All-atom Clashscore : 23.18 Ramachandran Plot: Outliers : 0.35 % Allowed : 9.31 % Favored : 90.34 % Rotamer: Outliers : 4.90 % Allowed : 23.23 % Favored : 71.88 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.98 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.07), residues: 15096 helix: 0.79 (0.08), residues: 3720 sheet: -0.63 (0.08), residues: 4292 loop : -1.98 (0.07), residues: 7084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRPb4 219 HIS 0.394 0.003 HISB2 145 PHE 0.025 0.001 PHEU2 39 TYR 0.042 0.001 TYRO2 59 ARG 0.053 0.000 ARGB4 224 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 40895.33 seconds wall clock time: 707 minutes 45.36 seconds (42465.36 seconds total)