Starting phenix.real_space_refine on Mon May 13 09:58:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xqb_38572/05_2024/8xqb_38572.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xqb_38572/05_2024/8xqb_38572.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.07 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xqb_38572/05_2024/8xqb_38572.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xqb_38572/05_2024/8xqb_38572.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xqb_38572/05_2024/8xqb_38572.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8xqb_38572/05_2024/8xqb_38572.pdb" } resolution = 4.07 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= 0.000 sd= 0.101 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 589 5.16 5 C 74250 2.51 5 N 20702 2.21 5 O 22973 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "f PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 475": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w1 TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U1 PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U1 PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U1 TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 TYR 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B1 TYR 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b1 PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b1 ASP 127": "OD1" <-> "OD2" Residue "b1 PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b1 TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b1 PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b1 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b1 TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B2 TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b2 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b2 TYR 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b2 TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f3 TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w3 TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U3 PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U3 TYR 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B3 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b3 ASP 127": "OD1" <-> "OD2" Residue "b3 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b3 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B4 TYR 475": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b4 TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f5 ASP 16": "OD1" <-> "OD2" Residue "B5 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B5 TYR 475": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b5 PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 ASP 201": "OD1" <-> "OD2" Residue "A0 PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A0 TYR 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G0 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G0 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G0 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G0 PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G0 TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G0 PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H0 PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J0 TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J0 PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N0 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A1 PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G1 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G1 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G1 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G1 PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C1 TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H1 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H1 PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I1 PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I1 TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J1 TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J1 PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N1 PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A2 PHE 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G2 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G2 PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G2 PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C2 PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J2 PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N2 PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 PHE 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A3 PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G3 PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G3 PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G3 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G3 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G3 TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G3 TYR 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C3 PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H3 TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H3 PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H3 PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A4 PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G4 TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G4 TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C4 PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N4 PHE 81": "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: 118514 Number of models: 1 Model: "" Number of chains: 71 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: "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: "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: "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: {'PCIS': 1, 'PTRANS': 16, '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: "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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: {'PCIS': 1, 'PTRANS': 16, '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: "A0" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "G0" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "C0" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "H0" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "I0" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "J0" Number of atoms: 802 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} Conformer: "B" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} bond proxies already assigned to first conformer: 814 Chain: "N0" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "A1" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "G1" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "C1" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "H1" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "I1" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "J1" Number of atoms: 802 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} Conformer: "B" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} bond proxies already assigned to first conformer: 814 Chain: "N1" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "A2" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "G2" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "C2" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "H2" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "I2" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "J2" Number of atoms: 802 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} Conformer: "B" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} bond proxies already assigned to first conformer: 814 Chain: "N2" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "A3" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "G3" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "C3" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "H3" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "I3" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "J3" Number of atoms: 802 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} Conformer: "B" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} bond proxies already assigned to first conformer: 814 Chain: "N3" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "A4" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "G4" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "C4" Number of atoms: 2669 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2669 Classifications: {'peptide': 339} Link IDs: {'PTRANS': 18, 'TRANS': 320} Chain: "H4" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "I4" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Chain: "J4" Number of atoms: 802 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} Conformer: "B" Number of residues, atoms: 108, 799 Classifications: {'peptide': 108} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 101} bond proxies already assigned to first conformer: 814 Chain: "N4" Number of atoms: 809 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} Conformer: "B" Number of residues, atoms: 109, 806 Classifications: {'peptide': 109} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 102} bond proxies already assigned to first conformer: 821 Time building chain proxies: 49.13, per 1000 atoms: 0.41 Number of scatterers: 118514 At special positions: 0 Unit cell: (321.186, 327.631, 223.434, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 589 16.00 O 22973 8.00 N 20702 7.00 C 74250 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=2.04 Simple disulfide: pdb=" SG CYS b 123 " - pdb=" SG CYS b 125 " distance=2.04 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=2.03 Simple disulfide: pdb=" SG CYSb2 123 " - pdb=" SG CYSb2 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB3 123 " - pdb=" SG CYSB3 125 " distance=2.04 Simple disulfide: pdb=" SG CYSb3 123 " - pdb=" SG CYSb3 125 " distance=2.03 Simple disulfide: pdb=" SG CYSB4 123 " - pdb=" SG CYSB4 125 " distance=2.03 Simple disulfide: pdb=" SG CYSb4 123 " - pdb=" SG CYSb4 125 " distance=2.04 Simple disulfide: pdb=" SG CYSB5 123 " - pdb=" SG CYSB5 125 " distance=2.03 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: 35.28 Conformation dependent library (CDL) restraints added in 16.7 seconds 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28162 Finding SS restraints... Secondary structure from input PDB file: 428 helices and 223 sheets defined 34.6% alpha, 14.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.60 Creating SS restraints... Processing helix chain 'f' and resid 8 through 24 Processing helix chain 'f' and resid 68 through 73 removed outlier: 3.515A pdb=" N VAL f 72 " --> pdb=" O ARG f 68 " (cutoff:3.500A) Processing helix chain 'W' and resid 3 through 20 Processing helix chain 'W' and resid 40 through 54 Processing helix chain 'w' and resid 3 through 20 Processing helix chain 'w' and resid 40 through 54 Processing helix chain 'U' and resid 5 through 20 removed outlier: 3.874A pdb=" N HIS U 20 " --> pdb=" O ALA U 16 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 88 removed outlier: 3.933A pdb=" N LEU U 80 " --> pdb=" O PRO U 76 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE U 88 " --> pdb=" O MET U 84 " (cutoff:3.500A) Processing helix chain 'U' and resid 90 through 94 removed outlier: 4.305A 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 '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: 3.950A 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: 3.925A pdb=" N SER B 253 " --> pdb=" O VAL B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 254 through 278 removed outlier: 3.620A 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 423 removed outlier: 3.656A pdb=" N GLU B 418 " --> pdb=" O CYS B 414 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 444 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 'b' and resid 30 through 34 removed outlier: 3.972A pdb=" N GLY b 33 " --> pdb=" O GLY b 30 " (cutoff:3.500A) 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 Processing helix chain 'b' and resid 93 through 98 removed outlier: 3.586A pdb=" N LEU b 97 " --> pdb=" O SER b 93 " (cutoff:3.500A) 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 Processing helix chain 'b' and resid 254 through 277 Processing helix chain 'b' and resid 287 through 297 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: 3.580A 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 Processing helix chain 'W1' and resid 3 through 20 Processing helix chain 'W1' and resid 39 through 54 Processing helix chain 'w1' and resid 3 through 20 Processing helix chain 'w1' and resid 40 through 54 Processing helix chain 'U1' and resid 5 through 20 removed outlier: 4.105A pdb=" N HISU1 20 " --> pdb=" O ALAU1 16 " (cutoff:3.500A) Processing helix chain 'U1' and resid 34 through 38 removed outlier: 4.490A pdb=" N ALAU1 37 " --> pdb=" O PHEU1 34 " (cutoff:3.500A) Processing helix chain 'U1' and resid 76 through 88 removed outlier: 3.556A pdb=" N LEUU1 80 " --> pdb=" O PROU1 76 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ILEU1 88 " --> pdb=" O METU1 84 " (cutoff:3.500A) Processing helix chain 'U1' and resid 95 through 102 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 81 Processing helix chain 'B1' and resid 93 through 98 Processing helix chain 'B1' and resid 100 through 119 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 removed outlier: 3.817A pdb=" N THRB1 183 " --> pdb=" O PROB1 180 " (cutoff:3.500A) Processing helix chain 'B1' and resid 249 through 253 removed outlier: 3.693A pdb=" N SERB1 253 " --> pdb=" O VALB1 250 " (cutoff:3.500A) Processing helix chain 'B1' and resid 254 through 277 removed outlier: 3.862A pdb=" N LEUB1 261 " --> pdb=" O GLNB1 257 " (cutoff:3.500A) 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 Processing helix chain 'B1' and resid 403 through 423 removed outlier: 3.542A 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 470 Processing helix chain 'B1' and resid 474 through 482 Processing helix chain 'B1' and resid 485 through 504 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 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 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: 3.841A 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 Processing helix chain 'b1' and resid 403 through 423 removed outlier: 3.511A 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 Processing helix chain 'b1' and resid 474 through 483 Processing helix chain 'b1' and resid 485 through 504 Processing helix chain 'f2' and resid 8 through 23 Processing helix chain 'f2' and resid 69 through 73 removed outlier: 3.587A pdb=" N ARGf2 73 " --> pdb=" O ASPf2 70 " (cutoff:3.500A) Processing helix chain 'W2' and resid 3 through 20 Processing helix chain 'W2' and resid 39 through 54 removed outlier: 3.645A pdb=" N LEUW2 43 " --> pdb=" O SERW2 39 " (cutoff:3.500A) Processing helix chain 'w2' and resid 3 through 20 Processing helix chain 'w2' and resid 40 through 54 Processing helix chain 'U2' and resid 5 through 20 removed outlier: 3.673A pdb=" N HISU2 20 " --> pdb=" O ALAU2 16 " (cutoff:3.500A) Processing helix chain 'U2' and resid 76 through 88 removed outlier: 4.010A pdb=" N LEUU2 80 " --> pdb=" O PROU2 76 " (cutoff:3.500A) Processing helix chain 'U2' and resid 90 through 94 removed outlier: 3.652A pdb=" N ASPU2 94 " --> pdb=" O VALU2 91 " (cutoff:3.500A) Processing helix chain 'U2' and resid 95 through 102 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 81 Processing helix chain 'B2' and resid 100 through 120 removed outlier: 3.573A pdb=" N GLUB2 120 " --> pdb=" O LYSB2 116 " (cutoff:3.500A) 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: 3.713A pdb=" N SERB2 253 " --> pdb=" O VALB2 250 " (cutoff:3.500A) Processing helix chain 'B2' and resid 254 through 278 removed outlier: 3.834A pdb=" N TYRB2 278 " --> pdb=" O VALB2 274 " (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 Processing helix chain 'B2' and resid 435 through 437 No H-bonds generated for 'chain 'B2' and resid 435 through 437' Processing helix chain 'B2' and resid 438 through 443 Processing helix chain 'B2' and resid 458 through 471 Processing helix chain 'B2' and resid 474 through 483 Processing helix chain 'B2' and resid 486 through 504 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 Processing helix chain 'b2' and resid 93 through 98 Processing helix chain 'b2' and resid 100 through 120 removed outlier: 3.509A pdb=" N GLUb2 120 " --> pdb=" O LYSb2 116 " (cutoff:3.500A) 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: 3.684A 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 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: 3.622A pdb=" N GLUb2 418 " --> pdb=" O CYSb2 414 " (cutoff:3.500A) Processing helix chain 'b2' and resid 438 through 443 Processing helix chain 'b2' and resid 457 through 471 Processing helix chain 'b2' and resid 474 through 483 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: 3.791A 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 39 through 54 Processing helix chain 'w3' and resid 3 through 19 Processing helix chain 'w3' and resid 39 through 54 Processing helix chain 'U3' and resid 5 through 19 Processing helix chain 'U3' and resid 34 through 38 removed outlier: 4.248A pdb=" N ALAU3 37 " --> pdb=" O PHEU3 34 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ASPU3 38 " --> pdb=" O ASPU3 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'U3' and resid 34 through 38' Processing helix chain 'U3' and resid 76 through 87 removed outlier: 4.022A pdb=" N LEUU3 80 " --> pdb=" O PROU3 76 " (cutoff:3.500A) Processing helix chain 'U3' and resid 90 through 94 removed outlier: 3.875A pdb=" N ASPU3 94 " --> pdb=" O VALU3 91 " (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: 3.828A 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 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: 3.840A pdb=" N SERB3 253 " --> pdb=" O VALB3 250 " (cutoff:3.500A) Processing helix chain 'B3' and resid 254 through 278 removed outlier: 3.746A 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 403 Processing helix chain 'B3' and resid 403 through 423 Processing helix chain 'B3' and resid 438 through 443 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 82 removed outlier: 3.800A 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: 3.511A 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 173 through 177 Processing helix chain 'b3' and resid 179 through 183 Processing helix chain 'b3' and resid 249 through 253 removed outlier: 3.652A 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 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 403 Processing helix chain 'b3' and resid 403 through 422 Processing helix chain 'b3' and resid 438 through 443 Processing helix chain 'b3' and resid 457 through 471 Processing helix chain 'b3' and resid 474 through 483 Processing helix chain 'b3' and resid 485 through 504 Processing helix chain 'f4' and resid 8 through 23 Processing helix chain 'W4' and resid 3 through 20 Processing helix chain 'W4' and resid 39 through 54 removed outlier: 3.554A pdb=" N THRW4 54 " --> pdb=" O LEUW4 50 " (cutoff:3.500A) Processing helix chain 'w4' and resid 3 through 20 Processing helix chain 'w4' and resid 40 through 54 Processing helix chain 'U4' and resid 5 through 19 Processing helix chain 'U4' and resid 34 through 38 removed outlier: 3.861A pdb=" N ALAU4 37 " --> pdb=" O PHEU4 34 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASPU4 38 " --> pdb=" O ASPU4 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'U4' and resid 34 through 38' Processing helix chain 'U4' and resid 76 through 88 removed outlier: 3.525A pdb=" N LEUU4 80 " --> pdb=" O PROU4 76 " (cutoff:3.500A) Processing helix chain 'U4' and resid 90 through 94 removed outlier: 4.135A 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 67 Processing helix chain 'B4' and resid 67 through 81 Processing helix chain 'B4' and resid 93 through 98 Processing helix chain 'B4' and resid 100 through 120 removed outlier: 3.815A pdb=" N GLUB4 120 " --> pdb=" O LYSB4 116 " (cutoff:3.500A) Processing helix chain 'B4' and resid 133 through 149 Processing helix chain 'B4' and resid 179 through 183 removed outlier: 3.587A pdb=" N THRB4 183 " --> pdb=" O PROB4 180 " (cutoff:3.500A) Processing helix chain 'B4' and resid 249 through 253 removed outlier: 3.631A pdb=" N SERB4 253 " --> pdb=" O VALB4 250 " (cutoff:3.500A) Processing helix chain 'B4' and resid 254 through 278 removed outlier: 3.771A 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 Processing helix chain 'B4' and resid 438 through 443 Processing helix chain 'B4' and resid 457 through 471 Processing helix chain 'B4' and resid 474 through 482 Processing helix chain 'B4' and resid 485 through 504 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 removed outlier: 3.612A pdb=" N GLUb4 120 " --> pdb=" O LYSb4 116 " (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: 4.409A pdb=" N SERb4 253 " --> pdb=" O VALb4 250 " (cutoff:3.500A) Processing helix chain 'b4' and resid 254 through 278 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 423 removed outlier: 3.711A pdb=" N GLUb4 418 " --> pdb=" O CYSb4 414 " (cutoff:3.500A) Processing helix chain 'b4' and resid 438 through 443 Processing helix chain 'b4' and resid 457 through 471 Processing helix chain 'b4' and resid 474 through 482 Processing helix chain 'b4' and resid 485 through 504 Processing helix chain 'f5' and resid 8 through 23 Processing helix chain 'f5' and resid 68 through 73 removed outlier: 3.879A 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 Processing helix chain 'w5' and resid 3 through 20 Processing helix chain 'w5' and resid 39 through 54 Processing helix chain 'U5' and resid 5 through 19 Processing helix chain 'U5' and resid 34 through 38 removed outlier: 4.140A pdb=" N ALAU5 37 " --> pdb=" O PHEU5 34 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASPU5 38 " --> pdb=" O ASPU5 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'U5' and resid 34 through 38' Processing helix chain 'U5' and resid 76 through 88 removed outlier: 3.909A pdb=" N LEUU5 80 " --> pdb=" O PROU5 76 " (cutoff:3.500A) Processing helix chain 'U5' and resid 90 through 94 removed outlier: 3.993A pdb=" N ASPU5 94 " --> pdb=" O VALU5 91 " (cutoff:3.500A) Processing helix chain 'U5' and resid 95 through 102 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: 4.005A 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 119 Processing helix chain 'B5' and resid 133 through 149 Processing helix chain 'B5' and resid 179 through 183 Processing helix chain 'B5' and resid 249 through 253 removed outlier: 3.974A 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 removed outlier: 3.509A pdb=" N GLUB5 418 " --> pdb=" O CYSB5 414 " (cutoff:3.500A) 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 Processing helix chain 'B5' and resid 485 through 504 removed outlier: 3.648A pdb=" N ILEB5 489 " --> pdb=" O ASPB5 485 " (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: 3.968A 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 removed outlier: 3.927A pdb=" N GLUb5 120 " --> pdb=" O LYSb5 116 " (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 Processing helix chain 'b5' and resid 249 through 253 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 removed outlier: 3.609A pdb=" N GLUb5 418 " --> pdb=" O CYSb5 414 " (cutoff:3.500A) 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 483 Processing helix chain 'b5' and resid 485 through 504 Processing helix chain 'A0' and resid 85 through 91 removed outlier: 3.848A pdb=" N LEUA0 90 " --> pdb=" O GLNA0 87 " (cutoff:3.500A) Processing helix chain 'A0' and resid 103 through 138 Processing helix chain 'A0' and resid 157 through 161 Processing helix chain 'A0' and resid 180 through 189 Processing helix chain 'A0' and resid 201 through 211 removed outlier: 3.557A pdb=" N ALAA0 206 " --> pdb=" O PROA0 202 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N PHEA0 211 " --> pdb=" O LEUA0 207 " (cutoff:3.500A) Processing helix chain 'A0' and resid 211 through 219 removed outlier: 3.986A pdb=" N LYSA0 215 " --> pdb=" O PHEA0 211 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ASPA0 219 " --> pdb=" O LYSA0 215 " (cutoff:3.500A) Processing helix chain 'A0' and resid 290 through 297 Processing helix chain 'A0' and resid 331 through 335 Processing helix chain 'G0' and resid 85 through 89 Processing helix chain 'G0' and resid 103 through 138 Processing helix chain 'G0' and resid 157 through 159 No H-bonds generated for 'chain 'G0' and resid 157 through 159' Processing helix chain 'G0' and resid 180 through 190 removed outlier: 4.009A pdb=" N ASNG0 190 " --> pdb=" O ALAG0 186 " (cutoff:3.500A) Processing helix chain 'G0' and resid 203 through 211 removed outlier: 3.937A pdb=" N LEUG0 207 " --> pdb=" O LYSG0 203 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHEG0 211 " --> pdb=" O LEUG0 207 " (cutoff:3.500A) Processing helix chain 'G0' and resid 211 through 219 removed outlier: 3.696A pdb=" N LYSG0 215 " --> pdb=" O PHEG0 211 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASPG0 219 " --> pdb=" O LYSG0 215 " (cutoff:3.500A) Processing helix chain 'G0' and resid 290 through 297 Processing helix chain 'G0' and resid 331 through 335 Processing helix chain 'C0' and resid 22 through 27 Processing helix chain 'C0' and resid 85 through 91 removed outlier: 3.537A pdb=" N LEUC0 90 " --> pdb=" O GLNC0 87 " (cutoff:3.500A) Processing helix chain 'C0' and resid 103 through 138 Processing helix chain 'C0' and resid 180 through 189 Processing helix chain 'C0' and resid 203 through 211 removed outlier: 3.770A pdb=" N LEUC0 207 " --> pdb=" O LYSC0 203 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHEC0 208 " --> pdb=" O GLYC0 204 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N PHEC0 211 " --> pdb=" O LEUC0 207 " (cutoff:3.500A) Processing helix chain 'C0' and resid 211 through 218 removed outlier: 4.030A pdb=" N LYSC0 215 " --> pdb=" O PHEC0 211 " (cutoff:3.500A) Processing helix chain 'C0' and resid 290 through 296 removed outlier: 3.884A pdb=" N GLUC0 296 " --> pdb=" O ASPC0 292 " (cutoff:3.500A) Processing helix chain 'H0' and resid 94 through 102 removed outlier: 4.446A pdb=" N PHEH0 102 " --> pdb=" O LYSH0 98 " (cutoff:3.500A) Processing helix chain 'I0' and resid 94 through 100 Processing helix chain 'J0' and resid 94 through 101 removed outlier: 3.964A pdb=" N LYSJ0 98 " --> pdb=" O ASPJ0 94 " (cutoff:3.500A) Processing helix chain 'N0' and resid 94 through 100 Processing helix chain 'N0' and resid 101 through 103 No H-bonds generated for 'chain 'N0' and resid 101 through 103' Processing helix chain 'A1' and resid 85 through 90 removed outlier: 3.925A pdb=" N LEUA1 90 " --> pdb=" O GLNA1 87 " (cutoff:3.500A) Processing helix chain 'A1' and resid 103 through 138 Processing helix chain 'A1' and resid 157 through 159 No H-bonds generated for 'chain 'A1' and resid 157 through 159' Processing helix chain 'A1' and resid 180 through 190 removed outlier: 4.333A pdb=" N ASNA1 190 " --> pdb=" O ALAA1 186 " (cutoff:3.500A) Processing helix chain 'A1' and resid 201 through 210 Processing helix chain 'A1' and resid 211 through 219 removed outlier: 3.629A pdb=" N LYSA1 215 " --> pdb=" O PHEA1 211 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASPA1 219 " --> pdb=" O LYSA1 215 " (cutoff:3.500A) Processing helix chain 'A1' and resid 290 through 297 Processing helix chain 'A1' and resid 331 through 335 Processing helix chain 'G1' and resid 22 through 27 Processing helix chain 'G1' and resid 85 through 90 removed outlier: 3.915A pdb=" N LEUG1 90 " --> pdb=" O GLNG1 87 " (cutoff:3.500A) Processing helix chain 'G1' and resid 103 through 138 Processing helix chain 'G1' and resid 157 through 161 Processing helix chain 'G1' and resid 180 through 190 removed outlier: 4.140A pdb=" N ASNG1 190 " --> pdb=" O ALAG1 186 " (cutoff:3.500A) Processing helix chain 'G1' and resid 201 through 211 removed outlier: 3.881A pdb=" N ALAG1 206 " --> pdb=" O PROG1 202 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHEG1 211 " --> pdb=" O LEUG1 207 " (cutoff:3.500A) Processing helix chain 'G1' and resid 211 through 219 removed outlier: 3.860A pdb=" N LYSG1 215 " --> pdb=" O PHEG1 211 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ASPG1 219 " --> pdb=" O LYSG1 215 " (cutoff:3.500A) Processing helix chain 'G1' and resid 290 through 297 Processing helix chain 'G1' and resid 331 through 335 Processing helix chain 'C1' and resid 22 through 27 Processing helix chain 'C1' and resid 85 through 89 Processing helix chain 'C1' and resid 103 through 138 Processing helix chain 'C1' and resid 180 through 190 removed outlier: 4.284A pdb=" N ASNC1 190 " --> pdb=" O ALAC1 186 " (cutoff:3.500A) Processing helix chain 'C1' and resid 201 through 210 removed outlier: 3.520A pdb=" N ALAC1 206 " --> pdb=" O PROC1 202 " (cutoff:3.500A) Processing helix chain 'C1' and resid 211 through 218 removed outlier: 4.073A pdb=" N LYSC1 215 " --> pdb=" O PHEC1 211 " (cutoff:3.500A) Processing helix chain 'C1' and resid 290 through 296 removed outlier: 3.755A pdb=" N GLUC1 296 " --> pdb=" O ASPC1 292 " (cutoff:3.500A) Processing helix chain 'C1' and resid 331 through 335 Processing helix chain 'H1' and resid 94 through 101 Processing helix chain 'I1' and resid 94 through 101 Processing helix chain 'J1' and resid 94 through 100 removed outlier: 3.800A pdb=" N LYSJ1 98 " --> pdb=" O ASPJ1 94 " (cutoff:3.500A) Processing helix chain 'N1' and resid 94 through 101 Processing helix chain 'A2' and resid 85 through 91 removed outlier: 3.737A pdb=" N META2 88 " --> pdb=" O ASNA2 85 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LEUA2 90 " --> pdb=" O GLNA2 87 " (cutoff:3.500A) Processing helix chain 'A2' and resid 103 through 138 Processing helix chain 'A2' and resid 157 through 161 Processing helix chain 'A2' and resid 179 through 189 removed outlier: 4.510A pdb=" N ASPA2 183 " --> pdb=" O ASPA2 179 " (cutoff:3.500A) Processing helix chain 'A2' and resid 201 through 211 Processing helix chain 'A2' and resid 211 through 219 removed outlier: 3.887A pdb=" N LYSA2 215 " --> pdb=" O PHEA2 211 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASPA2 219 " --> pdb=" O LYSA2 215 " (cutoff:3.500A) Processing helix chain 'A2' and resid 290 through 297 Processing helix chain 'G2' and resid 85 through 89 Processing helix chain 'G2' and resid 103 through 138 Processing helix chain 'G2' and resid 157 through 161 Processing helix chain 'G2' and resid 180 through 190 removed outlier: 4.171A pdb=" N ASNG2 190 " --> pdb=" O ALAG2 186 " (cutoff:3.500A) Processing helix chain 'G2' and resid 201 through 211 removed outlier: 3.856A pdb=" N PHEG2 211 " --> pdb=" O LEUG2 207 " (cutoff:3.500A) Processing helix chain 'G2' and resid 211 through 219 removed outlier: 4.074A pdb=" N LYSG2 215 " --> pdb=" O PHEG2 211 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASPG2 219 " --> pdb=" O LYSG2 215 " (cutoff:3.500A) Processing helix chain 'G2' and resid 290 through 297 Processing helix chain 'C2' and resid 22 through 28 Processing helix chain 'C2' and resid 87 through 91 removed outlier: 3.889A pdb=" N LEUC2 90 " --> pdb=" O GLNC2 87 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARGC2 91 " --> pdb=" O METC2 88 " (cutoff:3.500A) No H-bonds generated for 'chain 'C2' and resid 87 through 91' Processing helix chain 'C2' and resid 103 through 138 Processing helix chain 'C2' and resid 180 through 189 Processing helix chain 'C2' and resid 201 through 210 Processing helix chain 'C2' and resid 211 through 218 removed outlier: 3.888A pdb=" N LYSC2 215 " --> pdb=" O PHEC2 211 " (cutoff:3.500A) Processing helix chain 'C2' and resid 290 through 296 removed outlier: 3.941A pdb=" N GLUC2 296 " --> pdb=" O ASPC2 292 " (cutoff:3.500A) Processing helix chain 'C2' and resid 331 through 335 Processing helix chain 'H2' and resid 94 through 101 Processing helix chain 'I2' and resid 94 through 100 Processing helix chain 'J2' and resid 94 through 100 Processing helix chain 'N2' and resid 84 through 86 No H-bonds generated for 'chain 'N2' and resid 84 through 86' Processing helix chain 'N2' and resid 94 through 100 Processing helix chain 'N2' and resid 101 through 103 No H-bonds generated for 'chain 'N2' and resid 101 through 103' Processing helix chain 'A3' and resid 85 through 91 removed outlier: 3.659A pdb=" N META3 88 " --> pdb=" O ASNA3 85 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N LEUA3 90 " --> pdb=" O GLNA3 87 " (cutoff:3.500A) Processing helix chain 'A3' and resid 103 through 138 Processing helix chain 'A3' and resid 157 through 161 Processing helix chain 'A3' and resid 180 through 190 removed outlier: 4.222A pdb=" N ASNA3 190 " --> pdb=" O ALAA3 186 " (cutoff:3.500A) Processing helix chain 'A3' and resid 201 through 211 removed outlier: 3.526A pdb=" N PHEA3 211 " --> pdb=" O LEUA3 207 " (cutoff:3.500A) Processing helix chain 'A3' and resid 211 through 219 removed outlier: 3.766A pdb=" N LYSA3 215 " --> pdb=" O PHEA3 211 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ASPA3 219 " --> pdb=" O LYSA3 215 " (cutoff:3.500A) Processing helix chain 'A3' and resid 290 through 297 Processing helix chain 'A3' and resid 331 through 335 removed outlier: 3.512A pdb=" N GLUA3 334 " --> pdb=" O ASPA3 331 " (cutoff:3.500A) Processing helix chain 'G3' and resid 103 through 138 removed outlier: 3.972A pdb=" N VALG3 126 " --> pdb=" O ALAG3 122 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLUG3 127 " --> pdb=" O ILEG3 123 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLUG3 128 " --> pdb=" O ALAG3 124 " (cutoff:3.500A) Processing helix chain 'G3' and resid 157 through 159 No H-bonds generated for 'chain 'G3' and resid 157 through 159' Processing helix chain 'G3' and resid 180 through 190 removed outlier: 4.293A pdb=" N ASNG3 190 " --> pdb=" O ALAG3 186 " (cutoff:3.500A) Processing helix chain 'G3' and resid 203 through 211 removed outlier: 3.715A pdb=" N PHEG3 211 " --> pdb=" O LEUG3 207 " (cutoff:3.500A) Processing helix chain 'G3' and resid 211 through 219 removed outlier: 4.078A pdb=" N LYSG3 215 " --> pdb=" O PHEG3 211 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASPG3 219 " --> pdb=" O LYSG3 215 " (cutoff:3.500A) Processing helix chain 'G3' and resid 290 through 297 Processing helix chain 'G3' and resid 331 through 335 Processing helix chain 'C3' and resid 85 through 91 removed outlier: 3.861A pdb=" N LEUC3 90 " --> pdb=" O GLNC3 87 " (cutoff:3.500A) Processing helix chain 'C3' and resid 103 through 138 Processing helix chain 'C3' and resid 179 through 189 removed outlier: 4.492A pdb=" N ASPC3 183 " --> pdb=" O ASPC3 179 " (cutoff:3.500A) Processing helix chain 'C3' and resid 201 through 210 Processing helix chain 'C3' and resid 211 through 218 removed outlier: 3.779A pdb=" N LYSC3 215 " --> pdb=" O PHEC3 211 " (cutoff:3.500A) Processing helix chain 'C3' and resid 290 through 296 removed outlier: 4.094A pdb=" N GLUC3 296 " --> pdb=" O ASPC3 292 " (cutoff:3.500A) Processing helix chain 'C3' and resid 331 through 335 Processing helix chain 'H3' and resid 94 through 100 Processing helix chain 'H3' and resid 101 through 103 No H-bonds generated for 'chain 'H3' and resid 101 through 103' Processing helix chain 'I3' and resid 94 through 101 Processing helix chain 'J3' and resid 94 through 102 removed outlier: 3.776A pdb=" N LYSJ3 98 " --> pdb=" O ASPJ3 94 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N PHEJ3 102 " --> pdb=" O LYSJ3 98 " (cutoff:3.500A) Processing helix chain 'N3' and resid 94 through 101 Processing helix chain 'A4' and resid 85 through 91 removed outlier: 3.569A pdb=" N META4 88 " --> pdb=" O ASNA4 85 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N LEUA4 90 " --> pdb=" O GLNA4 87 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARGA4 91 " --> pdb=" O META4 88 " (cutoff:3.500A) Processing helix chain 'A4' and resid 103 through 138 Processing helix chain 'A4' and resid 180 through 190 removed outlier: 4.253A pdb=" N ASNA4 190 " --> pdb=" O ALAA4 186 " (cutoff:3.500A) Processing helix chain 'A4' and resid 201 through 210 removed outlier: 3.526A pdb=" N ALAA4 206 " --> pdb=" O PROA4 202 " (cutoff:3.500A) Processing helix chain 'A4' and resid 211 through 219 removed outlier: 3.925A pdb=" N LYSA4 215 " --> pdb=" O PHEA4 211 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASPA4 219 " --> pdb=" O LYSA4 215 " (cutoff:3.500A) Processing helix chain 'A4' and resid 290 through 297 Processing helix chain 'A4' and resid 331 through 335 removed outlier: 3.641A pdb=" N GLUA4 334 " --> pdb=" O ASPA4 331 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHEA4 335 " --> pdb=" O PROA4 332 " (cutoff:3.500A) No H-bonds generated for 'chain 'A4' and resid 331 through 335' Processing helix chain 'G4' and resid 85 through 90 Processing helix chain 'G4' and resid 103 through 138 Processing helix chain 'G4' and resid 157 through 161 Processing helix chain 'G4' and resid 180 through 190 removed outlier: 4.309A pdb=" N ASNG4 190 " --> pdb=" O ALAG4 186 " (cutoff:3.500A) Processing helix chain 'G4' and resid 201 through 211 removed outlier: 3.575A pdb=" N ALAG4 206 " --> pdb=" O PROG4 202 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHEG4 211 " --> pdb=" O LEUG4 207 " (cutoff:3.500A) Processing helix chain 'G4' and resid 211 through 219 removed outlier: 3.886A pdb=" N LYSG4 215 " --> pdb=" O PHEG4 211 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ASPG4 219 " --> pdb=" O LYSG4 215 " (cutoff:3.500A) Processing helix chain 'G4' and resid 290 through 297 Processing helix chain 'G4' and resid 331 through 335 Processing helix chain 'C4' and resid 85 through 91 removed outlier: 3.517A pdb=" N THRC4 89 " --> pdb=" O PROC4 86 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEUC4 90 " --> pdb=" O GLNC4 87 " (cutoff:3.500A) Processing helix chain 'C4' and resid 103 through 138 removed outlier: 3.783A pdb=" N METC4 129 " --> pdb=" O GLNC4 125 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLNC4 130 " --> pdb=" O VALC4 126 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALAC4 131 " --> pdb=" O GLUC4 127 " (cutoff:3.500A) Processing helix chain 'C4' and resid 157 through 162 removed outlier: 3.515A pdb=" N ILEC4 162 " --> pdb=" O GLUC4 159 " (cutoff:3.500A) Processing helix chain 'C4' and resid 180 through 190 removed outlier: 4.460A pdb=" N ASNC4 190 " --> pdb=" O ALAC4 186 " (cutoff:3.500A) Processing helix chain 'C4' and resid 201 through 211 Processing helix chain 'C4' and resid 211 through 218 removed outlier: 3.966A pdb=" N LYSC4 215 " --> pdb=" O PHEC4 211 " (cutoff:3.500A) Processing helix chain 'C4' and resid 290 through 295 Processing helix chain 'C4' and resid 331 through 335 Processing helix chain 'H4' and resid 84 through 86 No H-bonds generated for 'chain 'H4' and resid 84 through 86' Processing helix chain 'H4' and resid 94 through 101 Processing helix chain 'I4' and resid 94 through 101 Processing helix chain 'J4' and resid 94 through 100 removed outlier: 3.510A pdb=" N LYSJ4 98 " --> pdb=" O ASPJ4 94 " (cutoff:3.500A) Processing helix chain 'N4' and resid 94 through 100 Processing sheet with id=AA1, first strand: chain 'f' and resid 37 through 41 removed outlier: 3.658A pdb=" N THR f 80 " --> pdb=" O THR f 30 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N TRP f 89 " --> pdb=" O GLY f 106 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N TRP f 104 " --> pdb=" O ASP f 91 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'f' and resid 47 through 51 removed outlier: 3.501A pdb=" N VAL f 58 " --> pdb=" O SER f 50 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'W' and resid 23 through 28 removed outlier: 5.939A pdb=" N ALA W 24 " --> pdb=" O PHE W 35 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ARG W 32 " --> pdb=" O VALw5 26 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N VALw5 26 " --> pdb=" O ARG W 32 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N GLU W 34 " --> pdb=" O ALAw5 24 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N ALAw5 24 " --> pdb=" O PHEw5 35 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ARGw5 32 " --> pdb=" O VALW5 26 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N VALW5 26 " --> pdb=" O ARGw5 32 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N GLUw5 34 " --> pdb=" O ALAW5 24 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N ALAW5 24 " --> pdb=" O PHEW5 35 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N ARGW5 32 " --> pdb=" O VALw4 26 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N VALw4 26 " --> pdb=" O ARGW5 32 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLUW5 34 " --> pdb=" O ALAw4 24 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N ALAw4 24 " --> pdb=" O PHEw4 35 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N ALAW4 24 " --> pdb=" O PHEW4 35 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THRw3 25 " --> pdb=" O GLUW4 34 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ALAw3 24 " --> pdb=" O PHEw3 35 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ARGw3 32 " --> pdb=" O VALW3 26 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N VALW3 26 " --> pdb=" O ARGw3 32 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N GLUw3 34 " --> pdb=" O ALAW3 24 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALAW3 24 " --> pdb=" O PHEW3 35 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N ARGW3 32 " --> pdb=" O VALw2 26 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N VALw2 26 " --> pdb=" O ARGW3 32 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N GLUW3 34 " --> pdb=" O ALAw2 24 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N ALAw2 24 " --> pdb=" O PHEw2 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLUw2 34 " --> pdb=" O THRW2 25 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N THRW2 25 " --> pdb=" O GLUw2 34 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N ALAW2 24 " --> pdb=" O PHEW2 35 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N ALAw1 24 " --> pdb=" O PHEw1 35 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N ARGw1 32 " --> pdb=" O VALW1 26 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N VALW1 26 " --> pdb=" O ARGw1 32 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLUw1 34 " --> pdb=" O ALAW1 24 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N ALAW1 24 " --> pdb=" O PHEW1 35 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARGW1 31 " --> pdb=" O LYSW1 28 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLUW1 34 " --> pdb=" O THR w 25 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N THR w 25 " --> pdb=" O GLUW1 34 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N ALA w 24 " --> pdb=" O PHE w 35 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N ARG w 32 " --> pdb=" O VAL W 26 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N VAL W 26 " --> pdb=" O ARG w 32 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N GLU w 34 " --> pdb=" O ALA W 24 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'W' and resid 65 through 67 Processing sheet with id=AA5, first strand: chain 'w' and resid 65 through 67 Processing sheet with id=AA6, first strand: chain 'U' and resid 26 through 28 removed outlier: 3.741A pdb=" N VAL U 44 " --> pdb=" O PHE U 27 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N GLN U 62 " --> pdb=" O ALA U 49 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N TRP U 121 " --> pdb=" O ARG U 114 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ARG U 114 " --> pdb=" O TRP U 121 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N SER U 123 " --> pdb=" O TYR U 112 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N TYR U 112 " --> pdb=" O SER U 123 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ASP U 125 " --> pdb=" O TYR U 110 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N TYR U 110 " --> pdb=" O ASP U 125 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N THR U 127 " --> pdb=" O SER U 108 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER U 104 " --> pdb=" O THR U 131 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 87 through 90 Processing sheet with id=AA8, first strand: chain 'B' and resid 167 through 172 removed outlier: 3.676A pdb=" N VAL B 172 " --> pdb=" O PHE B 152 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N PHE B 152 " --> pdb=" O VAL B 172 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 189 through 190 removed outlier: 6.618A pdb=" N GLN B 194 " --> pdb=" O LEU B 202 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 338 through 341 removed outlier: 8.534A pdb=" N LEUb5 333 " --> pdb=" O ALA B 280 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N ILE B 282 " --> pdb=" O LEUb5 333 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'b' and resid 87 through 90 Processing sheet with id=AB3, first strand: chain 'b' and resid 167 through 172 removed outlier: 4.124A pdb=" N PHE b 152 " --> pdb=" O VAL b 172 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'b' and resid 189 through 190 removed outlier: 6.666A pdb=" N GLN b 194 " --> pdb=" O LEU b 202 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'b' and resid 280 through 284 Processing sheet with id=AB6, first strand: chain 'b' and resid 329 through 330 removed outlier: 7.515A pdb=" N GLYW1 65 " --> pdb=" O VALB1 323 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'f1' and resid 37 through 41 removed outlier: 3.766A pdb=" N TRPf1 89 " --> pdb=" O GLYf1 106 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N TRPf1 104 " --> pdb=" O ASPf1 91 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'f1' and resid 47 through 48 Processing sheet with id=AB9, first strand: chain 'w1' and resid 65 through 67 Processing sheet with id=AC1, first strand: chain 'U1' and resid 26 through 28 removed outlier: 7.477A pdb=" N PHEU1 27 " --> pdb=" O VALU1 44 " (cutoff:3.500A) removed outlier: 9.638A pdb=" N LEUU1 46 " --> pdb=" O PHEU1 27 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N GLNU1 62 " --> pdb=" O ALAU1 49 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N SERU1 123 " --> pdb=" O TYRU1 112 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N TYRU1 112 " --> pdb=" O SERU1 123 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N ASPU1 125 " --> pdb=" O TYRU1 110 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N TYRU1 110 " --> pdb=" O ASPU1 125 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N THRU1 127 " --> pdb=" O SERU1 108 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B1' and resid 87 through 90 Processing sheet with id=AC3, first strand: chain 'B1' and resid 167 through 172 removed outlier: 4.194A pdb=" N PHEB1 152 " --> pdb=" O VALB1 172 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B1' and resid 193 through 195 removed outlier: 3.697A pdb=" N GLYB1 203 " --> pdb=" O GLNB1 194 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B1' and resid 280 through 282 Processing sheet with id=AC6, first strand: chain 'B1' and resid 332 through 333 Processing sheet with id=AC7, first strand: chain 'b1' and resid 87 through 90 Processing sheet with id=AC8, first strand: chain 'b1' and resid 167 through 172 removed outlier: 4.143A pdb=" N PHEb1 152 " --> pdb=" O VALb1 172 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'b1' and resid 189 through 190 removed outlier: 6.598A pdb=" N GLNb1 194 " --> pdb=" O LEUb1 202 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'f2' and resid 37 through 40 removed outlier: 3.949A pdb=" N ALAf2 37 " --> pdb=" O ILEf2 29 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N THRf2 80 " --> pdb=" O THRf2 30 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N TRPf2 104 " --> pdb=" O ASPf2 91 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'f2' and resid 47 through 48 Processing sheet with id=AD3, first strand: chain 'W2' and resid 66 through 67 Processing sheet with id=AD4, first strand: chain 'U2' and resid 26 through 28 removed outlier: 7.831A pdb=" N PHEU2 27 " --> pdb=" O VALU2 44 " (cutoff:3.500A) removed outlier: 9.979A pdb=" N LEUU2 46 " --> pdb=" O PHEU2 27 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N GLNU2 62 " --> pdb=" O ALAU2 49 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N VALU2 129 " --> pdb=" O ALAU2 107 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N ALAU2 107 " --> pdb=" O VALU2 129 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N THRU2 131 " --> pdb=" O METU2 105 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N METU2 105 " --> pdb=" O THRU2 131 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B2' and resid 87 through 90 Processing sheet with id=AD6, first strand: chain 'B2' and resid 167 through 172 removed outlier: 3.815A pdb=" N PHEB2 152 " --> pdb=" O VALB2 172 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B2' and resid 189 through 190 removed outlier: 6.644A pdb=" N GLNB2 194 " --> pdb=" O LEUB2 202 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B2' and resid 280 through 282 Processing sheet with id=AD9, first strand: chain 'B2' and resid 332 through 333 Processing sheet with id=AE1, first strand: chain 'b2' and resid 87 through 90 Processing sheet with id=AE2, first strand: chain 'b2' and resid 167 through 171 Processing sheet with id=AE3, first strand: chain 'b2' and resid 189 through 190 removed outlier: 6.324A pdb=" N GLNb2 194 " --> pdb=" O LEUb2 202 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'f3' and resid 37 through 41 removed outlier: 3.766A pdb=" N ALAf3 37 " --> pdb=" O ILEf3 29 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'f3' and resid 67 through 68 Processing sheet with id=AE6, first strand: chain 'W3' and resid 66 through 67 Processing sheet with id=AE7, first strand: chain 'w3' and resid 66 through 67 Processing sheet with id=AE8, first strand: chain 'U3' and resid 41 through 50 removed outlier: 6.287A pdb=" N GLNU3 62 " --> pdb=" O ALAU3 49 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N VALU3 129 " --> pdb=" O ALAU3 107 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ALAU3 107 " --> pdb=" O VALU3 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N THRU3 131 " --> pdb=" O METU3 105 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N METU3 105 " --> pdb=" O THRU3 131 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B3' and resid 87 through 90 Processing sheet with id=AF1, first strand: chain 'B3' and resid 167 through 172 removed outlier: 4.104A pdb=" N PHEB3 152 " --> pdb=" O VALB3 172 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B3' and resid 193 through 195 removed outlier: 6.727A pdb=" N GLNB3 194 " --> pdb=" O LEUB3 202 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B3' and resid 280 through 282 Processing sheet with id=AF4, first strand: chain 'B3' and resid 332 through 333 Processing sheet with id=AF5, first strand: chain 'b3' and resid 87 through 90 Processing sheet with id=AF6, first strand: chain 'b3' and resid 167 through 172 removed outlier: 4.010A pdb=" N PHEb3 152 " --> pdb=" O VALb3 172 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'b3' and resid 189 through 190 removed outlier: 3.674A pdb=" N ARGb3 190 " --> pdb=" O VALb3 193 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N GLNb3 194 " --> pdb=" O LEUb3 202 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'f4' and resid 37 through 41 removed outlier: 3.892A pdb=" N ALAf4 37 " --> pdb=" O ILEf4 29 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THRf4 30 " --> pdb=" O THRf4 80 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TRPf4 104 " --> pdb=" O ASPf4 91 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'f4' and resid 67 through 68 Processing sheet with id=AG1, first strand: chain 'W4' and resid 66 through 67 Processing sheet with id=AG2, first strand: chain 'w4' and resid 66 through 67 Processing sheet with id=AG3, first strand: chain 'U4' and resid 41 through 47 removed outlier: 6.929A pdb=" N TRPU4 121 " --> pdb=" O ARGU4 114 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ARGU4 114 " --> pdb=" O TRPU4 121 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N SERU4 123 " --> pdb=" O TYRU4 112 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N TYRU4 112 " --> pdb=" O SERU4 123 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N ASPU4 125 " --> pdb=" O TYRU4 110 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N TYRU4 110 " --> pdb=" O ASPU4 125 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THRU4 127 " --> pdb=" O SERU4 108 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'B4' and resid 87 through 90 Processing sheet with id=AG5, first strand: chain 'B4' and resid 167 through 172 removed outlier: 3.709A pdb=" N PHEB4 152 " --> pdb=" O VALB4 172 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'B4' and resid 189 through 190 removed outlier: 6.624A pdb=" N GLNB4 194 " --> pdb=" O LEUB4 202 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'B4' and resid 280 through 282 Processing sheet with id=AG8, first strand: chain 'B4' and resid 332 through 333 Processing sheet with id=AG9, first strand: chain 'b4' and resid 87 through 90 Processing sheet with id=AH1, first strand: chain 'b4' and resid 167 through 172 removed outlier: 3.873A pdb=" N PHEb4 152 " --> pdb=" O VALb4 172 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'b4' and resid 189 through 190 removed outlier: 6.633A pdb=" N GLNb4 194 " --> pdb=" O LEUb4 202 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'f5' and resid 37 through 41 removed outlier: 3.828A pdb=" N THRf5 30 " --> pdb=" O THRf5 80 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N THRf5 80 " --> pdb=" O THRf5 30 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N TRPf5 104 " --> pdb=" O ASPf5 91 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'f5' and resid 47 through 48 Processing sheet with id=AH5, first strand: chain 'W5' and resid 66 through 67 Processing sheet with id=AH6, first strand: chain 'U5' and resid 41 through 50 removed outlier: 6.535A pdb=" N GLNU5 62 " --> pdb=" O ALAU5 49 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N TRPU5 121 " --> pdb=" O ARGU5 114 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N ARGU5 114 " --> pdb=" O TRPU5 121 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N SERU5 123 " --> pdb=" O TYRU5 112 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N TYRU5 112 " --> pdb=" O SERU5 123 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ASPU5 125 " --> pdb=" O TYRU5 110 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N TYRU5 110 " --> pdb=" O ASPU5 125 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N THRU5 127 " --> pdb=" O SERU5 108 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SERU5 104 " --> pdb=" O THRU5 131 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'B5' and resid 87 through 90 Processing sheet with id=AH8, first strand: chain 'B5' and resid 171 through 172 removed outlier: 4.063A pdb=" N PHEB5 152 " --> pdb=" O VALB5 172 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'B5' and resid 156 through 157 Processing sheet with id=AI1, first strand: chain 'B5' and resid 193 through 195 removed outlier: 6.738A pdb=" N GLNB5 194 " --> pdb=" O LEUB5 202 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'B5' and resid 280 through 282 Processing sheet with id=AI3, first strand: chain 'B5' and resid 332 through 333 Processing sheet with id=AI4, first strand: chain 'b5' and resid 87 through 90 Processing sheet with id=AI5, first strand: chain 'b5' and resid 167 through 172 removed outlier: 4.052A pdb=" N PHEb5 152 " --> pdb=" O VALb5 172 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'b5' and resid 193 through 195 Processing sheet with id=AI7, first strand: chain 'A0' and resid 70 through 71 Processing sheet with id=AI8, first strand: chain 'A0' and resid 82 through 83 Processing sheet with id=AI9, first strand: chain 'A0' and resid 139 through 144 removed outlier: 6.018A pdb=" N GLYA0 144 " --> pdb=" O ASPA0 148 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ASPA0 148 " --> pdb=" O GLYA0 144 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'A0' and resid 227 through 228 removed outlier: 6.457A pdb=" N ILEA0 250 " --> pdb=" O LYSA0 242 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N META0 244 " --> pdb=" O VALA0 248 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N VALA0 248 " --> pdb=" O META0 244 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'A0' and resid 256 through 258 Processing sheet with id=AJ3, first strand: chain 'A0' and resid 271 through 274 Processing sheet with id=AJ4, first strand: chain 'A0' and resid 281 through 282 Processing sheet with id=AJ5, first strand: chain 'G0' and resid 40 through 41 removed outlier: 8.212A pdb=" N TYRG0 40 " --> pdb=" O LEUC0 10 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ5 Processing sheet with id=AJ6, first strand: chain 'G0' and resid 82 through 83 Processing sheet with id=AJ7, first strand: chain 'G0' and resid 140 through 144 removed outlier: 5.528A pdb=" N GLYG0 144 " --> pdb=" O ASPG0 148 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ASPG0 148 " --> pdb=" O GLYG0 144 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'G0' and resid 161 through 163 removed outlier: 7.485A pdb=" N ILEG0 162 " --> pdb=" O GLNG0 339 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'G0' and resid 240 through 244 removed outlier: 6.295A pdb=" N ILEG0 250 " --> pdb=" O LYSG0 242 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'G0' and resid 256 through 258 Processing sheet with id=AK2, first strand: chain 'G0' and resid 281 through 282 Processing sheet with id=AK3, first strand: chain 'C0' and resid 41 through 43 Processing sheet with id=AK4, first strand: chain 'C0' and resid 82 through 83 Processing sheet with id=AK5, first strand: chain 'C0' and resid 139 through 142 Processing sheet with id=AK6, first strand: chain 'C0' and resid 240 through 245 removed outlier: 6.171A pdb=" N ILEC0 250 " --> pdb=" O LYSC0 242 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N METC0 244 " --> pdb=" O VALC0 248 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N VALC0 248 " --> pdb=" O METC0 244 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'C0' and resid 256 through 258 Processing sheet with id=AK8, first strand: chain 'C0' and resid 271 through 274 Processing sheet with id=AK9, first strand: chain 'C0' and resid 281 through 282 Processing sheet with id=AL1, first strand: chain 'H0' and resid 21 through 25 removed outlier: 3.512A pdb=" N ILEH0 61 " --> pdb=" O TYRH0 76 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'H0' and resid 38 through 40 Processing sheet with id=AL3, first strand: chain 'H0' and resid 79 through 82 Processing sheet with id=AL4, first strand: chain 'I0' and resid 20 through 25 removed outlier: 6.543A pdb=" N HISI0 20 " --> pdb=" O LYSI0 77 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILEI0 61 " --> pdb=" O TYRI0 76 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLYI0 60 " --> pdb=" O LEUI0 38 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'I0' and resid 20 through 25 removed outlier: 6.543A pdb=" N HISI0 20 " --> pdb=" O LYSI0 77 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N SERI0 108 " --> pdb=" O LYSI0 77 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N GLYI0 79 " --> pdb=" O SERI0 108 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N VALI0 110 " --> pdb=" O GLYI0 79 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N PHEI0 81 " --> pdb=" O VALI0 110 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'J0' and resid 20 through 25 removed outlier: 6.343A pdb=" N HISJ0 20 " --> pdb=" O LYSJ0 77 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N SERJ0 78 " --> pdb=" O VALJ0 59 " (cutoff:3.500A) removed outlier: 12.052A pdb=" N VALJ0 59 " --> pdb=" O SERJ0 78 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N LEUJ0 38 " --> pdb=" O VALJ0 59 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'J0' and resid 20 through 25 removed outlier: 6.343A pdb=" N HISJ0 20 " --> pdb=" O LYSJ0 77 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N SERJ0 108 " --> pdb=" O LYSJ0 77 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N GLYJ0 79 " --> pdb=" O SERJ0 108 " (cutoff:3.500A) removed outlier: 7.952A pdb=" N VALJ0 110 " --> pdb=" O GLYJ0 79 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N PHEJ0 81 " --> pdb=" O VALJ0 110 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'N0' and resid 21 through 25 removed outlier: 3.679A pdb=" N ILEN0 61 " --> pdb=" O TYRN0 76 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLYN0 60 " --> pdb=" O LEUN0 38 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'N0' and resid 79 through 82 removed outlier: 6.550A pdb=" N GLYN0 79 " --> pdb=" O SERN0 108 " (cutoff:3.500A) removed outlier: 8.174A pdb=" N VALN0 110 " --> pdb=" O GLYN0 79 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N PHEN0 81 " --> pdb=" O VALN0 110 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL9 Processing sheet with id=AM1, first strand: chain 'A1' and resid 70 through 71 Processing sheet with id=AM2, first strand: chain 'A1' and resid 81 through 83 Processing sheet with id=AM3, first strand: chain 'A1' and resid 139 through 144 removed outlier: 5.564A pdb=" N GLYA1 144 " --> pdb=" O ASPA1 148 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N ASPA1 148 " --> pdb=" O GLYA1 144 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'A1' and resid 161 through 163 removed outlier: 7.299A pdb=" N ILEA1 162 " --> pdb=" O GLNA1 339 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'A1' and resid 227 through 228 removed outlier: 6.318A pdb=" N ILEA1 250 " --> pdb=" O LYSA1 242 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'A1' and resid 256 through 258 Processing sheet with id=AM7, first strand: chain 'A1' and resid 281 through 282 Processing sheet with id=AM8, first strand: chain 'G1' and resid 39 through 43 removed outlier: 5.887A pdb=" N TYRG1 40 " --> pdb=" O LEUC1 9 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ALAC1 11 " --> pdb=" O TYRG1 40 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'G1' and resid 140 through 142 Processing sheet with id=AN1, first strand: chain 'G1' and resid 197 through 200 Processing sheet with id=AN2, first strand: chain 'G1' and resid 240 through 244 removed outlier: 6.402A pdb=" N ILEG1 250 " --> pdb=" O LYSG1 242 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'G1' and resid 256 through 258 Processing sheet with id=AN4, first strand: chain 'G1' and resid 281 through 282 Processing sheet with id=AN5, first strand: chain 'G1' and resid 306 through 309 Processing sheet with id=AN6, first strand: chain 'C1' and resid 41 through 43 removed outlier: 3.598A pdb=" N LEUC1 41 " --> pdb=" O SERC1 71 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLNC1 43 " --> pdb=" O SERC1 69 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N SERC1 69 " --> pdb=" O GLNC1 43 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'C1' and resid 82 through 83 removed outlier: 4.307A pdb=" N ARGC1 316 " --> pdb=" O THRC1 310 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'C1' and resid 139 through 142 Processing sheet with id=AN9, first strand: chain 'C1' and resid 240 through 244 removed outlier: 6.134A pdb=" N ILEC1 250 " --> pdb=" O LYSC1 242 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'C1' and resid 256 through 258 Processing sheet with id=AO2, first strand: chain 'C1' and resid 271 through 274 Processing sheet with id=AO3, first strand: chain 'C1' and resid 281 through 282 Processing sheet with id=AO4, first strand: chain 'H1' and resid 21 through 25 removed outlier: 6.515A pdb=" N LEUH1 38 " --> pdb=" O VALH1 59 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'H1' and resid 79 through 82 removed outlier: 6.476A pdb=" N GLYH1 79 " --> pdb=" O SERH1 108 " (cutoff:3.500A) removed outlier: 7.858A pdb=" N VALH1 110 " --> pdb=" O GLYH1 79 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N PHEH1 81 " --> pdb=" O VALH1 110 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO5 Processing sheet with id=AO6, first strand: chain 'I1' and resid 21 through 25 removed outlier: 3.771A pdb=" N ILEI1 61 " --> pdb=" O TYRI1 76 " (cutoff:3.500A) removed outlier: 7.771A pdb=" N ALAI1 58 " --> pdb=" O LEUI1 40 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N LEUI1 40 " --> pdb=" O ALAI1 58 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLYI1 60 " --> pdb=" O LEUI1 38 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'I1' and resid 79 through 82 removed outlier: 6.480A pdb=" N GLYI1 79 " --> pdb=" O SERI1 108 " (cutoff:3.500A) removed outlier: 7.788A pdb=" N VALI1 110 " --> pdb=" O GLYI1 79 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N PHEI1 81 " --> pdb=" O VALI1 110 " (cutoff:3.500A) No H-bonds generated for sheet with id=AO7 Processing sheet with id=AO8, first strand: chain 'J1' and resid 21 through 25 removed outlier: 7.093A pdb=" N LEUJ1 38 " --> pdb=" O VALJ1 59 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'J1' and resid 79 through 82 Processing sheet with id=AP1, first strand: chain 'N1' and resid 21 through 25 removed outlier: 3.920A pdb=" N ILEN1 61 " --> pdb=" O TYRN1 76 " (cutoff:3.500A) removed outlier: 7.729A pdb=" N ALAN1 58 " --> pdb=" O LEUN1 40 " (cutoff:3.500A) removed outlier: 7.389A pdb=" N LEUN1 40 " --> pdb=" O ALAN1 58 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLYN1 60 " --> pdb=" O LEUN1 38 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'N1' and resid 80 through 82 Processing sheet with id=AP3, first strand: chain 'A2' and resid 70 through 71 Processing sheet with id=AP4, first strand: chain 'A2' and resid 81 through 83 removed outlier: 3.658A pdb=" N TRPA2 308 " --> pdb=" O PHEA2 318 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'A2' and resid 139 through 144 removed outlier: 5.932A pdb=" N GLYA2 144 " --> pdb=" O ASPA2 148 " (cutoff:3.500A) removed outlier: 4.929A pdb=" N ASPA2 148 " --> pdb=" O GLYA2 144 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'A2' and resid 227 through 228 removed outlier: 6.816A pdb=" N ILEA2 250 " --> pdb=" O LYSA2 242 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'A2' and resid 256 through 258 Processing sheet with id=AP8, first strand: chain 'A2' and resid 271 through 274 Processing sheet with id=AP9, first strand: chain 'A2' and resid 281 through 282 Processing sheet with id=AQ1, first strand: chain 'G2' and resid 42 through 43 removed outlier: 6.445A pdb=" N SERG2 42 " --> pdb=" O ASNC2 13 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ1 Processing sheet with id=AQ2, first strand: chain 'G2' and resid 82 through 83 removed outlier: 3.692A pdb=" N ARGG2 316 " --> pdb=" O THRG2 310 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'G2' and resid 140 through 144 removed outlier: 6.084A pdb=" N GLYG2 144 " --> pdb=" O ASPG2 148 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N ASPG2 148 " --> pdb=" O GLYG2 144 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'G2' and resid 240 through 245 removed outlier: 6.189A pdb=" N ILEG2 250 " --> pdb=" O LYSG2 242 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N METG2 244 " --> pdb=" O VALG2 248 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N VALG2 248 " --> pdb=" O METG2 244 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'G2' and resid 256 through 258 Processing sheet with id=AQ6, first strand: chain 'G2' and resid 271 through 274 Processing sheet with id=AQ7, first strand: chain 'G2' and resid 281 through 282 Processing sheet with id=AQ8, first strand: chain 'C2' and resid 41 through 43 Processing sheet with id=AQ9, first strand: chain 'C2' and resid 82 through 83 Processing sheet with id=AR1, first strand: chain 'C2' and resid 139 through 142 Processing sheet with id=AR2, first strand: chain 'C2' and resid 240 through 244 removed outlier: 6.454A pdb=" N ILEC2 250 " --> pdb=" O LYSC2 242 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'C2' and resid 256 through 258 Processing sheet with id=AR4, first strand: chain 'C2' and resid 271 through 274 Processing sheet with id=AR5, first strand: chain 'C2' and resid 281 through 282 Processing sheet with id=AR6, first strand: chain 'H2' and resid 21 through 25 removed outlier: 3.631A pdb=" N ILEH2 61 " --> pdb=" O TYRH2 76 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N ALAH2 58 " --> pdb=" O LEUH2 40 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N LEUH2 40 " --> pdb=" O ALAH2 58 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLYH2 60 " --> pdb=" O LEUH2 38 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'H2' and resid 79 through 82 Processing sheet with id=AR8, first strand: chain 'I2' and resid 20 through 25 removed outlier: 6.200A pdb=" N HISI2 20 " --> pdb=" O LYSI2 77 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ILEI2 61 " --> pdb=" O TYRI2 76 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'I2' and resid 20 through 25 removed outlier: 6.200A pdb=" N HISI2 20 " --> pdb=" O LYSI2 77 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'J2' and resid 20 through 25 removed outlier: 6.211A pdb=" N HISJ2 20 " --> pdb=" O LYSJ2 77 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N SERJ2 78 " --> pdb=" O VALJ2 59 " (cutoff:3.500A) removed outlier: 12.225A pdb=" N VALJ2 59 " --> pdb=" O SERJ2 78 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEUJ2 38 " --> pdb=" O VALJ2 59 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'J2' and resid 20 through 25 removed outlier: 6.211A pdb=" N HISJ2 20 " --> pdb=" O LYSJ2 77 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N SERJ2 108 " --> pdb=" O LYSJ2 77 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N GLYJ2 79 " --> pdb=" O SERJ2 108 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N VALJ2 110 " --> pdb=" O GLYJ2 79 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N PHEJ2 81 " --> pdb=" O VALJ2 110 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'N2' and resid 21 through 25 removed outlier: 4.026A pdb=" N ILEN2 61 " --> pdb=" O TYRN2 76 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N LEUN2 38 " --> pdb=" O VALN2 59 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'N2' and resid 79 through 82 Processing sheet with id=AS5, first strand: chain 'A3' and resid 70 through 71 removed outlier: 3.578A pdb=" N SERA3 71 " --> pdb=" O LEUA3 41 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'A3' and resid 82 through 83 Processing sheet with id=AS7, first strand: chain 'A3' and resid 139 through 144 removed outlier: 5.712A pdb=" N GLYA3 144 " --> pdb=" O ASPA3 148 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ASPA3 148 " --> pdb=" O GLYA3 144 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'A3' and resid 197 through 200 Processing sheet with id=AS9, first strand: chain 'A3' and resid 227 through 228 removed outlier: 6.631A pdb=" N ILEA3 250 " --> pdb=" O LYSA3 242 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'A3' and resid 256 through 258 Processing sheet with id=AT2, first strand: chain 'A3' and resid 281 through 282 Processing sheet with id=AT3, first strand: chain 'G3' and resid 39 through 41 removed outlier: 3.582A pdb=" N LEUC3 10 " --> pdb=" O TYRG3 40 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'G3' and resid 82 through 83 Processing sheet with id=AT5, first strand: chain 'G3' and resid 139 through 144 removed outlier: 5.945A pdb=" N GLYG3 144 " --> pdb=" O ASPG3 148 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ASPG3 148 " --> pdb=" O GLYG3 144 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'G3' and resid 161 through 163 Processing sheet with id=AT7, first strand: chain 'G3' and resid 240 through 244 removed outlier: 6.405A pdb=" N ILEG3 250 " --> pdb=" O LYSG3 242 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'G3' and resid 256 through 258 Processing sheet with id=AT9, first strand: chain 'G3' and resid 281 through 282 Processing sheet with id=AU1, first strand: chain 'C3' and resid 41 through 43 Processing sheet with id=AU2, first strand: chain 'C3' and resid 82 through 83 removed outlier: 3.898A pdb=" N ARGC3 316 " --> pdb=" O THRC3 310 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'C3' and resid 139 through 144 removed outlier: 6.164A pdb=" N GLYC3 144 " --> pdb=" O ASPC3 148 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N ASPC3 148 " --> pdb=" O GLYC3 144 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'C3' and resid 240 through 244 removed outlier: 6.266A pdb=" N ILEC3 250 " --> pdb=" O LYSC3 242 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'C3' and resid 256 through 258 Processing sheet with id=AU6, first strand: chain 'C3' and resid 271 through 274 Processing sheet with id=AU7, first strand: chain 'H3' and resid 21 through 25 removed outlier: 3.615A pdb=" N ILEH3 61 " --> pdb=" O TYRH3 76 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'H3' and resid 38 through 40 Processing sheet with id=AU9, first strand: chain 'H3' and resid 79 through 81 Processing sheet with id=AV1, first strand: chain 'I3' and resid 21 through 25 removed outlier: 3.886A pdb=" N ILEI3 61 " --> pdb=" O TYRI3 76 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N ALAI3 58 " --> pdb=" O LEUI3 40 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N LEUI3 40 " --> pdb=" O ALAI3 58 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLYI3 60 " --> pdb=" O LEUI3 38 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'I3' and resid 79 through 81 removed outlier: 6.303A pdb=" N GLYI3 79 " --> pdb=" O SERI3 108 " (cutoff:3.500A) No H-bonds generated for sheet with id=AV2 Processing sheet with id=AV3, first strand: chain 'J3' and resid 20 through 25 removed outlier: 6.220A pdb=" N HISJ3 20 " --> pdb=" O LYSJ3 77 " (cutoff:3.500A) removed outlier: 7.459A pdb=" N SERJ3 78 " --> pdb=" O VALJ3 59 " (cutoff:3.500A) removed outlier: 12.334A pdb=" N VALJ3 59 " --> pdb=" O SERJ3 78 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N LEUJ3 38 " --> pdb=" O VALJ3 59 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'J3' and resid 20 through 25 removed outlier: 6.220A pdb=" N HISJ3 20 " --> pdb=" O LYSJ3 77 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N SERJ3 108 " --> pdb=" O LYSJ3 77 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N GLYJ3 79 " --> pdb=" O SERJ3 108 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N VALJ3 110 " --> pdb=" O GLYJ3 79 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N PHEJ3 81 " --> pdb=" O VALJ3 110 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'N3' and resid 21 through 25 Processing sheet with id=AV6, first strand: chain 'N3' and resid 79 through 81 Processing sheet with id=AV7, first strand: chain 'A4' and resid 70 through 71 removed outlier: 7.009A pdb=" N LYSA4 38 " --> pdb=" O GLNG4 8 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N LEUG4 10 " --> pdb=" O LYSA4 38 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N TYRA4 40 " --> pdb=" O LEUG4 10 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ALAG4 12 " --> pdb=" O TYRA4 40 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N SERA4 42 " --> pdb=" O ALAG4 12 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'A4' and resid 81 through 83 Processing sheet with id=AV9, first strand: chain 'A4' and resid 139 through 144 removed outlier: 6.090A pdb=" N GLYA4 144 " --> pdb=" O ASPA4 148 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N ASPA4 148 " --> pdb=" O GLYA4 144 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'A4' and resid 197 through 200 Processing sheet with id=AW2, first strand: chain 'A4' and resid 227 through 228 removed outlier: 6.154A pdb=" N ILEA4 250 " --> pdb=" O LYSA4 242 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'A4' and resid 256 through 258 Processing sheet with id=AW4, first strand: chain 'A4' and resid 281 through 282 Processing sheet with id=AW5, first strand: chain 'G4' and resid 31 through 33 Processing sheet with id=AW6, first strand: chain 'G4' and resid 39 through 43 removed outlier: 6.063A pdb=" N TYRG4 40 " --> pdb=" O LEUC4 9 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ALAC4 11 " --> pdb=" O TYRG4 40 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'G4' and resid 140 through 142 Processing sheet with id=AW8, first strand: chain 'G4' and resid 197 through 200 Processing sheet with id=AW9, first strand: chain 'G4' and resid 240 through 244 removed outlier: 6.304A pdb=" N ILEG4 250 " --> pdb=" O LYSG4 242 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'G4' and resid 256 through 258 Processing sheet with id=AX2, first strand: chain 'G4' and resid 304 through 309 Processing sheet with id=AX3, first strand: chain 'C4' and resid 41 through 43 Processing sheet with id=AX4, first strand: chain 'C4' and resid 82 through 83 removed outlier: 4.303A pdb=" N ARGC4 316 " --> pdb=" O THRC4 310 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N TRPC4 308 " --> pdb=" O PHEC4 318 " (cutoff:3.500A) Processing sheet with id=AX5, first strand: chain 'C4' and resid 139 through 142 Processing sheet with id=AX6, first strand: chain 'C4' and resid 227 through 228 removed outlier: 6.275A pdb=" N ILEC4 250 " --> pdb=" O LYSC4 242 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N ILEC4 198 " --> pdb=" O VALC4 251 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N VALC4 199 " --> pdb=" O VALC4 273 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N VALC4 273 " --> pdb=" O VALC4 199 " (cutoff:3.500A) Processing sheet with id=AX7, first strand: chain 'C4' and resid 256 through 258 Processing sheet with id=AX8, first strand: chain 'C4' and resid 281 through 282 Processing sheet with id=AX9, first strand: chain 'H4' and resid 21 through 25 removed outlier: 3.853A pdb=" N ILEH4 61 " --> pdb=" O TYRH4 76 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N ALAH4 58 " --> pdb=" O LEUH4 40 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N LEUH4 40 " --> pdb=" O ALAH4 58 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLYH4 60 " --> pdb=" O LEUH4 38 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'H4' and resid 79 through 82 removed outlier: 6.223A pdb=" N GLYH4 79 " --> pdb=" O SERH4 108 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N VALH4 110 " --> pdb=" O GLYH4 79 " (cutoff:3.500A) removed outlier: 6.645A pdb=" N PHEH4 81 " --> pdb=" O VALH4 110 " (cutoff:3.500A) No H-bonds generated for sheet with id=AY1 Processing sheet with id=AY2, first strand: chain 'I4' and resid 21 through 25 removed outlier: 4.001A pdb=" N ILEI4 61 " --> pdb=" O TYRI4 76 " (cutoff:3.500A) removed outlier: 7.743A pdb=" N ALAI4 58 " --> pdb=" O LEUI4 40 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N LEUI4 40 " --> pdb=" O ALAI4 58 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain 'I4' and resid 79 through 82 Processing sheet with id=AY4, first strand: chain 'J4' and resid 21 through 25 removed outlier: 6.994A pdb=" N LEUJ4 38 " --> pdb=" O VALJ4 59 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VALJ4 48 " --> pdb=" O METJ4 39 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'J4' and resid 79 through 82 Processing sheet with id=AY6, first strand: chain 'N4' and resid 20 through 25 removed outlier: 6.073A pdb=" N HISN4 20 " --> pdb=" O LYSN4 77 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILEN4 61 " --> pdb=" O TYRN4 76 " (cutoff:3.500A) removed outlier: 7.724A pdb=" N SERN4 78 " --> pdb=" O VALN4 59 " (cutoff:3.500A) removed outlier: 12.980A pdb=" N VALN4 59 " --> pdb=" O SERN4 78 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N ALAN4 58 " --> pdb=" O LEUN4 40 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N LEUN4 40 " --> pdb=" O ALAN4 58 " (cutoff:3.500A) Processing sheet with id=AY7, first strand: chain 'N4' and resid 20 through 25 removed outlier: 6.073A pdb=" N HISN4 20 " --> pdb=" O LYSN4 77 " (cutoff:3.500A) 4730 hydrogen bonds defined for protein. 13296 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 52.64 Time building geometry restraints manager: 38.97 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 39952 1.34 - 1.46: 27610 1.46 - 1.58: 52348 1.58 - 1.70: 0 1.70 - 1.82: 1073 Bond restraints: 120983 Sorted by residual: bond pdb=" C THRG0 74 " pdb=" N PROG0 75 " ideal model delta sigma weight residual 1.334 1.387 -0.053 2.34e-02 1.83e+03 5.10e+00 bond pdb=" C THRG4 74 " pdb=" N PROG4 75 " ideal model delta sigma weight residual 1.334 1.385 -0.051 2.34e-02 1.83e+03 4.84e+00 bond pdb=" C ASPA2 313 " pdb=" N PROA2 314 " ideal model delta sigma weight residual 1.333 1.354 -0.021 1.01e-02 9.80e+03 4.27e+00 bond pdb=" C ASPA3 313 " pdb=" N PROA3 314 " ideal model delta sigma weight residual 1.333 1.353 -0.020 1.01e-02 9.80e+03 3.84e+00 bond pdb=" N PROC2 80 " pdb=" CA PROC2 80 " ideal model delta sigma weight residual 1.469 1.492 -0.023 1.28e-02 6.10e+03 3.20e+00 ... (remaining 120978 not shown) Histogram of bond angle deviations from ideal: 98.32 - 105.49: 2631 105.49 - 112.67: 62024 112.67 - 119.85: 40812 119.85 - 127.03: 57110 127.03 - 134.21: 1318 Bond angle restraints: 163895 Sorted by residual: angle pdb=" N LEUA3 136 " pdb=" CA LEUA3 136 " pdb=" C LEUA3 136 " ideal model delta sigma weight residual 114.62 107.50 7.12 1.14e+00 7.69e-01 3.90e+01 angle pdb=" C ALAU5 73 " pdb=" CA ALAU5 73 " pdb=" CB ALAU5 73 " ideal model delta sigma weight residual 116.63 109.81 6.82 1.16e+00 7.43e-01 3.45e+01 angle pdb=" C ALAB2 298 " pdb=" CA ALAB2 298 " pdb=" CB ALAB2 298 " ideal model delta sigma weight residual 117.23 110.25 6.98 1.36e+00 5.41e-01 2.64e+01 angle pdb=" C ALA B 298 " pdb=" CA ALA B 298 " pdb=" CB ALA B 298 " ideal model delta sigma weight residual 117.23 110.28 6.95 1.36e+00 5.41e-01 2.62e+01 angle pdb=" C ALAf5 112 " pdb=" CA ALAf5 112 " pdb=" CB ALAf5 112 " ideal model delta sigma weight residual 115.79 109.90 5.89 1.19e+00 7.06e-01 2.45e+01 ... (remaining 163890 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 66712 17.95 - 35.91: 4729 35.91 - 53.86: 938 53.86 - 71.81: 180 71.81 - 89.77: 72 Dihedral angle restraints: 72631 sinusoidal: 28781 harmonic: 43850 Sorted by residual: dihedral pdb=" CA PHEU2 39 " pdb=" C PHEU2 39 " pdb=" N PROU2 40 " pdb=" CA PROU2 40 " ideal model delta harmonic sigma weight residual 180.00 -124.37 -55.63 0 5.00e+00 4.00e-02 1.24e+02 dihedral pdb=" CA PHEU5 39 " pdb=" C PHEU5 39 " pdb=" N PROU5 40 " pdb=" CA PROU5 40 " ideal model delta harmonic sigma weight residual -180.00 -125.27 -54.73 0 5.00e+00 4.00e-02 1.20e+02 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 -126.15 -53.85 0 5.00e+00 4.00e-02 1.16e+02 ... (remaining 72628 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 14262 0.047 - 0.095: 2840 0.095 - 0.142: 634 0.142 - 0.190: 33 0.190 - 0.237: 12 Chirality restraints: 17781 Sorted by residual: chirality pdb=" CA PRO W 63 " pdb=" N PRO W 63 " pdb=" C PRO W 63 " pdb=" CB PRO W 63 " both_signs ideal model delta sigma weight residual False 2.72 2.48 0.24 2.00e-01 2.50e+01 1.41e+00 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 1.19e+00 chirality pdb=" CA THRG4 74 " pdb=" N THRG4 74 " pdb=" C THRG4 74 " pdb=" CB THRG4 74 " both_signs ideal model delta sigma weight residual False 2.53 2.31 0.22 2.00e-01 2.50e+01 1.16e+00 ... (remaining 17778 not shown) Planarity restraints: 21595 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THRG2 74 " 0.068 5.00e-02 4.00e+02 1.04e-01 1.74e+01 pdb=" N PROG2 75 " -0.180 5.00e-02 4.00e+02 pdb=" CA PROG2 75 " 0.055 5.00e-02 4.00e+02 pdb=" CD PROG2 75 " 0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLYw2 62 " -0.069 5.00e-02 4.00e+02 1.04e-01 1.74e+01 pdb=" N PROw2 63 " 0.180 5.00e-02 4.00e+02 pdb=" CA PROw2 63 " -0.057 5.00e-02 4.00e+02 pdb=" CD PROw2 63 " -0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLYw3 62 " -0.066 5.00e-02 4.00e+02 1.01e-01 1.62e+01 pdb=" N PROw3 63 " 0.174 5.00e-02 4.00e+02 pdb=" CA PROw3 63 " -0.055 5.00e-02 4.00e+02 pdb=" CD PROw3 63 " -0.053 5.00e-02 4.00e+02 ... (remaining 21592 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 4042 2.67 - 3.23: 128762 3.23 - 3.79: 206654 3.79 - 4.34: 260716 4.34 - 4.90: 410162 Nonbonded interactions: 1010336 Sorted by model distance: nonbonded pdb=" OD1 ASPU2 81 " pdb=" OH TYRU2 112 " model vdw 2.115 2.440 nonbonded pdb=" OE1 GLN b 356 " pdb=" OH TYR b 370 " model vdw 2.116 2.440 nonbonded pdb=" O ASPA1 20 " pdb=" OH TYRA1 253 " model vdw 2.122 2.440 nonbonded pdb=" O GLNA3 43 " pdb=" OG SERA3 69 " model vdw 2.124 2.440 nonbonded pdb=" OG SERB4 473 " pdb=" OE2 GLUB4 478 " model vdw 2.142 2.440 ... (remaining 1010331 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 'A0' selection = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A4' selection = chain 'C0' selection = chain 'C1' selection = chain 'C2' selection = chain 'C3' selection = chain 'C4' selection = chain 'G0' selection = chain 'G1' selection = chain 'G2' selection = chain 'G3' selection = chain 'G4' } 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 'H0' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'H1' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'H2' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'H3' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'H4' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'I0' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'I1' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'I2' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'I3' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'I4' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'J0' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'J1' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'J2' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'J3' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'J4' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'N0' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'N1' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'N2' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'N3' and (resid 3 through 46 or resid 48 through 110)) selection = (chain 'N4' and (resid 3 through 46 or resid 48 through 110)) } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.890 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 11.390 Check model and map are aligned: 0.640 Set scattering table: 0.790 Process input model: 243.980 Find NCS groups from input model: 6.380 Set up NCS constraints: 1.040 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:2.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 268.680 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8359 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 120983 Z= 0.200 Angle : 0.604 12.703 163895 Z= 0.330 Chirality : 0.040 0.237 17781 Planarity : 0.005 0.104 21595 Dihedral : 13.139 89.768 44433 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 20.55 Ramachandran Plot: Outliers : 0.33 % Allowed : 9.54 % Favored : 90.13 % Rotamer: Outliers : 4.85 % Allowed : 10.82 % Favored : 84.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.23 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.97 (0.07), residues: 15056 helix: 1.12 (0.08), residues: 4753 sheet: -0.86 (0.10), residues: 2574 loop : -1.76 (0.07), residues: 7729 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPb3 447 HIS 0.005 0.001 HISU1 66 PHE 0.025 0.001 PHEB4 147 TYR 0.013 0.001 TYR B 211 ARG 0.005 0.000 ARGU5 30 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3802 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 598 poor density : 3204 time to evaluate : 9.750 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 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 14 ARG cc_start: 0.9136 (tpm170) cc_final: 0.8823 (tpp-160) REVERT: f 88 PHE cc_start: 0.8751 (m-10) cc_final: 0.8288 (m-10) REVERT: W 18 MET cc_start: 0.9550 (mmp) cc_final: 0.9045 (mmm) REVERT: W 21 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8709 (mmmt) REVERT: W 34 GLU cc_start: 0.8932 (tp30) cc_final: 0.8556 (tp30) REVERT: W 35 PHE cc_start: 0.9299 (m-10) cc_final: 0.8974 (m-80) REVERT: W 45 LYS cc_start: 0.9267 (mttm) cc_final: 0.9030 (mttm) REVERT: W 49 GLU cc_start: 0.9238 (pt0) cc_final: 0.8929 (pt0) REVERT: W 67 TYR cc_start: 0.9184 (p90) cc_final: 0.8838 (p90) REVERT: w 3 ARG cc_start: 0.9677 (mmp80) cc_final: 0.9335 (mmp80) REVERT: w 18 MET cc_start: 0.9613 (OUTLIER) cc_final: 0.9077 (mtt) REVERT: w 21 LYS cc_start: 0.9538 (ptpp) cc_final: 0.9260 (mtmm) REVERT: w 34 GLU cc_start: 0.9410 (pt0) cc_final: 0.9189 (pt0) REVERT: w 56 MET cc_start: 0.8718 (ppp) cc_final: 0.8172 (ppp) REVERT: w 66 PHE cc_start: 0.9454 (m-80) cc_final: 0.9147 (m-80) REVERT: U 83 TRP cc_start: 0.8743 (m100) cc_final: 0.8439 (m100) REVERT: U 88 ILE cc_start: 0.9194 (OUTLIER) cc_final: 0.8965 (tp) REVERT: B 61 ASP cc_start: 0.9304 (t70) cc_final: 0.9017 (t0) REVERT: B 63 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.8947 (tt) REVERT: B 65 ARG cc_start: 0.8959 (mtt180) cc_final: 0.8668 (mtm180) REVERT: B 76 LEU cc_start: 0.9607 (mp) cc_final: 0.9226 (mp) REVERT: B 80 HIS cc_start: 0.9302 (m90) cc_final: 0.8616 (m90) REVERT: B 84 SER cc_start: 0.9422 (t) cc_final: 0.9000 (m) REVERT: B 115 TRP cc_start: 0.9635 (t-100) cc_final: 0.9251 (t-100) REVERT: B 140 GLU cc_start: 0.8772 (pt0) cc_final: 0.8553 (pt0) REVERT: B 251 PHE cc_start: 0.9631 (m-80) cc_final: 0.9239 (m-80) REVERT: B 277 MET cc_start: 0.9420 (tpt) cc_final: 0.8629 (tpp) REVERT: B 366 LEU cc_start: 0.9201 (mm) cc_final: 0.8909 (mm) REVERT: B 393 TRP cc_start: 0.9219 (t-100) cc_final: 0.8862 (t-100) REVERT: B 397 MET cc_start: 0.9107 (tmm) cc_final: 0.8838 (tmm) REVERT: B 410 GLN cc_start: 0.9171 (mt0) cc_final: 0.8691 (mt0) REVERT: B 411 MET cc_start: 0.8916 (mtp) cc_final: 0.8706 (mtp) REVERT: B 412 PHE cc_start: 0.9429 (t80) cc_final: 0.9189 (t80) REVERT: B 433 PHE cc_start: 0.9017 (m-80) cc_final: 0.8710 (m-80) REVERT: B 463 GLU cc_start: 0.8658 (OUTLIER) cc_final: 0.8349 (mm-30) REVERT: B 484 ASP cc_start: 0.9001 (m-30) cc_final: 0.8735 (m-30) REVERT: b 67 ASN cc_start: 0.9349 (t0) cc_final: 0.8893 (t0) REVERT: b 75 GLN cc_start: 0.8821 (tp-100) cc_final: 0.7882 (tm-30) REVERT: b 79 ASP cc_start: 0.8227 (m-30) cc_final: 0.6987 (m-30) REVERT: b 91 ARG cc_start: 0.8856 (mmp80) cc_final: 0.8581 (mmm160) REVERT: b 96 TYR cc_start: 0.8758 (t80) cc_final: 0.8334 (t80) REVERT: b 137 MET cc_start: 0.9272 (mmt) cc_final: 0.8852 (mmm) REVERT: b 187 ARG cc_start: 0.9194 (ppt170) cc_final: 0.8979 (ppt170) REVERT: b 197 ASP cc_start: 0.9409 (m-30) cc_final: 0.9203 (p0) REVERT: b 214 TRP cc_start: 0.8111 (m-90) cc_final: 0.7504 (m-90) REVERT: b 215 MET cc_start: 0.9090 (mpp) cc_final: 0.8790 (mpp) REVERT: b 266 ASN cc_start: 0.8857 (OUTLIER) cc_final: 0.8611 (t0) REVERT: b 277 MET cc_start: 0.8964 (ppp) cc_final: 0.8615 (ppp) REVERT: b 355 GLU cc_start: 0.9536 (mt-10) cc_final: 0.9304 (mt-10) REVERT: b 453 MET cc_start: 0.8686 (ptp) cc_final: 0.8486 (ptm) REVERT: b 459 LYS cc_start: 0.9272 (mppt) cc_final: 0.9034 (mmtm) REVERT: b 463 GLU cc_start: 0.9209 (pt0) cc_final: 0.8738 (pt0) REVERT: b 477 LYS cc_start: 0.9632 (ptpp) cc_final: 0.9363 (ptpp) REVERT: W1 18 MET cc_start: 0.9386 (tpp) cc_final: 0.9154 (tpp) REVERT: W1 49 GLU cc_start: 0.9342 (pp20) cc_final: 0.9139 (pp20) REVERT: W1 61 ARG cc_start: 0.8982 (mtp85) cc_final: 0.8627 (ttm110) REVERT: w1 4 GLN cc_start: 0.9328 (mm110) cc_final: 0.8989 (pm20) REVERT: w1 28 LYS cc_start: 0.9472 (tppp) cc_final: 0.9142 (tppt) REVERT: w1 32 ARG cc_start: 0.8499 (ttm110) cc_final: 0.8297 (ttm110) REVERT: w1 34 GLU cc_start: 0.9103 (pm20) cc_final: 0.8899 (pm20) REVERT: U1 92 MET cc_start: 0.8660 (ppp) cc_final: 0.8368 (ppp) REVERT: U1 111 ASP cc_start: 0.9311 (m-30) cc_final: 0.9046 (m-30) REVERT: U1 116 ASP cc_start: 0.8235 (p0) cc_final: 0.7928 (p0) REVERT: U1 134 MET cc_start: 0.6304 (mpp) cc_final: 0.5741 (mpp) REVERT: B1 55 ARG cc_start: 0.9503 (ptp-110) cc_final: 0.8844 (ttp80) REVERT: B1 63 LEU cc_start: 0.9721 (mt) cc_final: 0.9366 (mt) REVERT: B1 82 VAL cc_start: 0.9001 (OUTLIER) cc_final: 0.8733 (p) REVERT: B1 154 GLN cc_start: 0.8910 (pp30) cc_final: 0.8608 (pp30) REVERT: B1 215 MET cc_start: 0.8913 (OUTLIER) cc_final: 0.8674 (mmt) REVERT: B1 225 GLU cc_start: 0.9191 (pm20) cc_final: 0.8914 (pm20) REVERT: B1 255 MET cc_start: 0.9271 (mtm) cc_final: 0.8807 (mtm) REVERT: B1 258 MET cc_start: 0.9221 (OUTLIER) cc_final: 0.8568 (ppp) REVERT: B1 268 GLN cc_start: 0.9457 (tp-100) cc_final: 0.9072 (tp-100) REVERT: B1 277 MET cc_start: 0.8805 (ppp) cc_final: 0.8597 (ppp) REVERT: B1 325 LEU cc_start: 0.9590 (OUTLIER) cc_final: 0.9332 (mt) REVERT: B1 340 ASN cc_start: 0.9358 (m110) cc_final: 0.9104 (m110) REVERT: B1 349 ASN cc_start: 0.8866 (p0) cc_final: 0.8271 (p0) REVERT: B1 445 CYS cc_start: 0.8155 (p) cc_final: 0.7950 (p) REVERT: B1 453 MET cc_start: 0.8412 (OUTLIER) cc_final: 0.8105 (ppp) REVERT: B1 466 MET cc_start: 0.9557 (ttp) cc_final: 0.9190 (ttp) REVERT: b1 80 HIS cc_start: 0.8894 (m90) cc_final: 0.8073 (m90) REVERT: b1 115 TRP cc_start: 0.9467 (t60) cc_final: 0.9051 (t60) REVERT: b1 170 ARG cc_start: 0.9255 (ttm110) cc_final: 0.8873 (ttm-80) REVERT: b1 187 ARG cc_start: 0.8159 (tpp80) cc_final: 0.7955 (tpp80) REVERT: b1 194 GLN cc_start: 0.8849 (tp-100) cc_final: 0.8586 (tp40) REVERT: b1 204 TYR cc_start: 0.9265 (m-80) cc_final: 0.8826 (m-80) REVERT: b1 238 GLU cc_start: 0.8980 (tm-30) cc_final: 0.8557 (tm-30) REVERT: b1 251 PHE cc_start: 0.9762 (m-80) cc_final: 0.9473 (m-80) REVERT: b1 269 LEU cc_start: 0.9515 (OUTLIER) cc_final: 0.8935 (tt) REVERT: b1 270 GLN cc_start: 0.9535 (mt0) cc_final: 0.9202 (mt0) REVERT: b1 273 ILE cc_start: 0.9672 (mm) cc_final: 0.9320 (mm) REVERT: b1 277 MET cc_start: 0.8696 (ppp) cc_final: 0.8111 (ppp) REVERT: b1 334 MET cc_start: 0.9024 (tpt) cc_final: 0.8470 (tmm) REVERT: b1 356 GLN cc_start: 0.8867 (OUTLIER) cc_final: 0.8446 (tp-100) REVERT: W2 21 LYS cc_start: 0.9094 (mttp) cc_final: 0.8809 (mttp) REVERT: W2 47 ILE cc_start: 0.9587 (mm) cc_final: 0.9295 (mm) REVERT: W2 51 GLU cc_start: 0.9713 (pt0) cc_final: 0.9281 (pt0) REVERT: w2 11 ARG cc_start: 0.9435 (ptp-110) cc_final: 0.9140 (ptp90) REVERT: w2 16 ASP cc_start: 0.9634 (t0) cc_final: 0.9412 (t0) REVERT: w2 32 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7750 (ttm-80) REVERT: w2 51 GLU cc_start: 0.9556 (tm-30) cc_final: 0.9321 (tm-30) REVERT: B2 116 LYS cc_start: 0.9497 (ptmm) cc_final: 0.9233 (pptt) REVERT: B2 136 MET cc_start: 0.9260 (ptp) cc_final: 0.8910 (ptp) REVERT: B2 137 MET cc_start: 0.9382 (OUTLIER) cc_final: 0.8944 (mmm) REVERT: B2 209 ASP cc_start: 0.9119 (t0) cc_final: 0.8755 (t0) REVERT: B2 324 ARG cc_start: 0.9284 (tpp80) cc_final: 0.9007 (tpp80) REVERT: B2 325 LEU cc_start: 0.9661 (mt) cc_final: 0.9443 (mt) REVERT: B2 329 LYS cc_start: 0.9212 (pttm) cc_final: 0.8790 (pttp) REVERT: B2 366 LEU cc_start: 0.9420 (mm) cc_final: 0.9208 (mm) REVERT: B2 380 MET cc_start: 0.9043 (mtm) cc_final: 0.8386 (mtm) REVERT: B2 411 MET cc_start: 0.9116 (ptp) cc_final: 0.8793 (ptp) REVERT: B2 430 LYS cc_start: 0.8898 (mmtp) cc_final: 0.8665 (mmtp) REVERT: B2 506 LYS cc_start: 0.9465 (tppp) cc_final: 0.9167 (tptt) REVERT: b2 31 PHE cc_start: 0.9063 (t80) cc_final: 0.8597 (t80) REVERT: b2 52 ASN cc_start: 0.8700 (t0) cc_final: 0.8321 (t0) REVERT: b2 93 SER cc_start: 0.8676 (m) cc_final: 0.8458 (p) REVERT: b2 115 TRP cc_start: 0.9616 (t-100) cc_final: 0.9113 (t-100) REVERT: b2 136 MET cc_start: 0.9510 (mtp) cc_final: 0.9117 (mtp) REVERT: b2 150 GLU cc_start: 0.8675 (pm20) cc_final: 0.7863 (pm20) REVERT: b2 169 PHE cc_start: 0.8994 (m-80) cc_final: 0.8531 (m-80) REVERT: b2 171 MET cc_start: 0.8112 (tmm) cc_final: 0.7028 (tmm) REVERT: b2 251 PHE cc_start: 0.9678 (m-10) cc_final: 0.9478 (m-80) REVERT: b2 268 GLN cc_start: 0.9792 (tp40) cc_final: 0.9498 (tp-100) REVERT: b2 397 MET cc_start: 0.8907 (mmp) cc_final: 0.8384 (mmm) REVERT: b2 411 MET cc_start: 0.9560 (OUTLIER) cc_final: 0.9356 (ttp) REVERT: b2 416 LEU cc_start: 0.9802 (tt) cc_final: 0.9478 (pp) REVERT: b2 442 TRP cc_start: 0.8922 (m100) cc_final: 0.8439 (m100) REVERT: b2 453 MET cc_start: 0.8695 (ptp) cc_final: 0.8479 (ptp) REVERT: b2 481 LYS cc_start: 0.9606 (tptp) cc_final: 0.9384 (tptt) REVERT: b2 484 ASP cc_start: 0.8775 (p0) cc_final: 0.8559 (p0) REVERT: f3 22 TYR cc_start: 0.9504 (m-80) cc_final: 0.9054 (m-80) REVERT: f3 83 ILE cc_start: 0.9031 (OUTLIER) cc_final: 0.8813 (pt) REVERT: W3 7 LEU cc_start: 0.9576 (mm) cc_final: 0.9315 (mt) REVERT: W3 32 ARG cc_start: 0.8602 (ptt-90) cc_final: 0.7718 (ptt-90) REVERT: W3 56 MET cc_start: 0.8093 (tmm) cc_final: 0.7742 (tmm) REVERT: W3 59 ARG cc_start: 0.9203 (tpt-90) cc_final: 0.8757 (mmm160) REVERT: w3 18 MET cc_start: 0.9543 (tpp) cc_final: 0.9055 (tpp) REVERT: w3 51 GLU cc_start: 0.9489 (tm-30) cc_final: 0.9267 (tm-30) REVERT: U3 84 MET cc_start: 0.8467 (OUTLIER) cc_final: 0.8168 (mpp) REVERT: U3 92 MET cc_start: 0.8279 (ppp) cc_final: 0.7785 (ppp) REVERT: U3 134 MET cc_start: 0.8744 (OUTLIER) cc_final: 0.8117 (mpp) REVERT: B3 78 GLN cc_start: 0.9145 (mt0) cc_final: 0.8937 (mt0) REVERT: B3 80 HIS cc_start: 0.8940 (m90) cc_final: 0.8291 (m90) REVERT: B3 175 LYS cc_start: 0.9155 (mtpt) cc_final: 0.8804 (tttt) REVERT: B3 268 GLN cc_start: 0.9740 (tp40) cc_final: 0.9485 (tp-100) REVERT: B3 277 MET cc_start: 0.9201 (tpp) cc_final: 0.8962 (tpp) REVERT: B3 325 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8906 (mm) REVERT: B3 354 PHE cc_start: 0.9614 (t80) cc_final: 0.9183 (t80) REVERT: B3 380 MET cc_start: 0.7977 (ptm) cc_final: 0.7726 (ptp) REVERT: B3 453 MET cc_start: 0.8618 (OUTLIER) cc_final: 0.8418 (ttm) REVERT: B3 466 MET cc_start: 0.9200 (ppp) cc_final: 0.8902 (ppp) REVERT: b3 82 VAL cc_start: 0.9557 (OUTLIER) cc_final: 0.9345 (p) REVERT: b3 137 MET cc_start: 0.9352 (mmt) cc_final: 0.8856 (mmm) REVERT: b3 144 MET cc_start: 0.9556 (ptp) cc_final: 0.9308 (ttp) REVERT: b3 215 MET cc_start: 0.3397 (pmm) cc_final: 0.3071 (pmm) REVERT: b3 255 MET cc_start: 0.9218 (ptp) cc_final: 0.9009 (ptp) REVERT: b3 273 ILE cc_start: 0.9543 (OUTLIER) cc_final: 0.9333 (mm) REVERT: b3 349 ASN cc_start: 0.8985 (p0) cc_final: 0.8263 (p0) REVERT: b3 372 GLN cc_start: 0.9191 (mt0) cc_final: 0.8788 (mt0) REVERT: b3 411 MET cc_start: 0.9524 (OUTLIER) cc_final: 0.8904 (mtt) REVERT: b3 466 MET cc_start: 0.8915 (ppp) cc_final: 0.8703 (ppp) REVERT: b3 477 LYS cc_start: 0.9629 (tptp) cc_final: 0.9395 (tptm) REVERT: b3 478 GLU cc_start: 0.9415 (OUTLIER) cc_final: 0.9152 (mm-30) REVERT: b3 481 LYS cc_start: 0.9684 (tmmt) cc_final: 0.9421 (pttm) REVERT: b3 495 ARG cc_start: 0.9251 (ttm-80) cc_final: 0.8978 (tpp80) REVERT: b3 498 MET cc_start: 0.9214 (tmm) cc_final: 0.8979 (tmm) REVERT: f4 17 GLU cc_start: 0.8966 (pp20) cc_final: 0.8747 (pp20) REVERT: W4 18 MET cc_start: 0.9380 (tpp) cc_final: 0.8966 (tpp) REVERT: w4 18 MET cc_start: 0.9311 (tpt) cc_final: 0.8702 (tpt) REVERT: w4 34 GLU cc_start: 0.8577 (tm-30) cc_final: 0.8368 (tm-30) REVERT: w4 44 LYS cc_start: 0.9575 (mtmm) cc_final: 0.9257 (mtmm) REVERT: w4 51 GLU cc_start: 0.9679 (tm-30) cc_final: 0.9289 (tm-30) REVERT: w4 56 MET cc_start: 0.8962 (mmp) cc_final: 0.8730 (mmm) REVERT: U4 4 MET cc_start: 0.8707 (tmm) cc_final: 0.7623 (tmm) REVERT: U4 10 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.8044 (ptp-170) REVERT: B4 34 GLN cc_start: 0.8408 (mt0) cc_final: 0.7855 (mt0) REVERT: B4 55 ARG cc_start: 0.9352 (ttm170) cc_final: 0.8425 (mtp85) REVERT: B4 75 GLN cc_start: 0.8933 (tp40) cc_final: 0.8356 (tp-100) REVERT: B4 78 GLN cc_start: 0.9376 (tt0) cc_final: 0.9153 (tt0) REVERT: B4 109 ARG cc_start: 0.9456 (tmt170) cc_final: 0.9005 (tpt90) REVERT: B4 136 MET cc_start: 0.9101 (mtp) cc_final: 0.8422 (mtp) REVERT: B4 144 MET cc_start: 0.9251 (ppp) cc_final: 0.8781 (ppp) REVERT: B4 145 HIS cc_start: 0.8988 (t70) cc_final: 0.8421 (t-90) REVERT: B4 211 TYR cc_start: 0.8624 (t80) cc_final: 0.8059 (t80) REVERT: B4 277 MET cc_start: 0.9126 (tpp) cc_final: 0.8534 (tpp) REVERT: B4 301 GLN cc_start: 0.7463 (OUTLIER) cc_final: 0.7183 (pm20) REVERT: B4 380 MET cc_start: 0.8369 (ttt) cc_final: 0.8028 (tpp) REVERT: B4 396 PHE cc_start: 0.9359 (m-10) cc_final: 0.8946 (m-80) REVERT: B4 397 MET cc_start: 0.9002 (mmm) cc_final: 0.8680 (mmm) REVERT: B4 401 LYS cc_start: 0.9526 (tmtt) cc_final: 0.9244 (tptp) REVERT: B4 459 LYS cc_start: 0.8843 (mttt) cc_final: 0.8590 (mttt) REVERT: B4 484 ASP cc_start: 0.9541 (m-30) cc_final: 0.9330 (m-30) REVERT: B4 485 ASP cc_start: 0.9419 (t0) cc_final: 0.9096 (t0) REVERT: B4 488 GLU cc_start: 0.9159 (mt-10) cc_final: 0.8928 (mt-10) REVERT: b4 45 VAL cc_start: 0.9309 (m) cc_final: 0.8918 (m) REVERT: b4 49 LEU cc_start: 0.9068 (tp) cc_final: 0.8842 (tp) REVERT: b4 52 ASN cc_start: 0.9578 (m-40) cc_final: 0.8441 (t0) REVERT: b4 136 MET cc_start: 0.9329 (mtt) cc_final: 0.8723 (mtt) REVERT: b4 152 PHE cc_start: 0.8162 (m-80) cc_final: 0.7209 (m-80) REVERT: b4 211 TYR cc_start: 0.8582 (t80) cc_final: 0.7971 (t80) REVERT: b4 255 MET cc_start: 0.9412 (OUTLIER) cc_final: 0.9153 (pmm) REVERT: b4 258 MET cc_start: 0.9394 (tpp) cc_final: 0.9133 (tpp) REVERT: b4 289 GLN cc_start: 0.8773 (tp-100) cc_final: 0.8533 (tp-100) REVERT: b4 351 TYR cc_start: 0.8902 (t80) cc_final: 0.8555 (t80) REVERT: b4 397 MET cc_start: 0.8984 (mmp) cc_final: 0.8753 (mmm) REVERT: b4 410 GLN cc_start: 0.8614 (tm-30) cc_final: 0.8281 (tm-30) REVERT: b4 489 ILE cc_start: 0.9558 (mm) cc_final: 0.9247 (mm) REVERT: f5 42 VAL cc_start: 0.9664 (OUTLIER) cc_final: 0.9457 (m) REVERT: W5 18 MET cc_start: 0.9316 (mmp) cc_final: 0.9063 (mmp) REVERT: W5 38 THR cc_start: 0.8478 (p) cc_final: 0.8247 (p) REVERT: W5 59 ARG cc_start: 0.8937 (mmm-85) cc_final: 0.8641 (mmm-85) REVERT: w5 4 GLN cc_start: 0.9270 (mp10) cc_final: 0.9052 (pp30) REVERT: w5 11 ARG cc_start: 0.9592 (ttm-80) cc_final: 0.9210 (ttm110) REVERT: w5 51 GLU cc_start: 0.9233 (tm-30) cc_final: 0.8942 (tm-30) REVERT: w5 53 GLN cc_start: 0.9553 (tt0) cc_final: 0.8872 (tm-30) REVERT: U5 113 ARG cc_start: 0.8230 (ptp90) cc_final: 0.8011 (ptp90) REVERT: B5 49 LEU cc_start: 0.9369 (tt) cc_final: 0.9100 (mp) REVERT: B5 61 ASP cc_start: 0.9389 (m-30) cc_final: 0.9150 (m-30) REVERT: B5 74 ILE cc_start: 0.9506 (mm) cc_final: 0.9255 (mm) REVERT: B5 136 MET cc_start: 0.9307 (mtt) cc_final: 0.9008 (mtt) REVERT: B5 209 ASP cc_start: 0.9047 (p0) cc_final: 0.8682 (p0) REVERT: B5 238 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8410 (tm-30) REVERT: B5 268 GLN cc_start: 0.9654 (tp-100) cc_final: 0.9330 (tp40) REVERT: B5 277 MET cc_start: 0.9273 (tmm) cc_final: 0.9069 (tmm) REVERT: B5 351 TYR cc_start: 0.9167 (t80) cc_final: 0.8846 (t80) REVERT: B5 355 GLU cc_start: 0.9659 (tt0) cc_final: 0.9372 (tt0) REVERT: B5 366 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.9214 (mm) REVERT: B5 453 MET cc_start: 0.8135 (tmm) cc_final: 0.7887 (tmm) REVERT: B5 466 MET cc_start: 0.9122 (ptm) cc_final: 0.8900 (ptm) REVERT: B5 495 ARG cc_start: 0.9510 (ttm110) cc_final: 0.9304 (ttm110) REVERT: b5 25 HIS cc_start: 0.8887 (m90) cc_final: 0.8536 (m90) REVERT: b5 36 ARG cc_start: 0.9284 (ptp-170) cc_final: 0.8607 (ptp90) REVERT: b5 45 VAL cc_start: 0.9517 (p) cc_final: 0.9289 (m) REVERT: b5 61 ASP cc_start: 0.9248 (m-30) cc_final: 0.9037 (t0) REVERT: b5 75 GLN cc_start: 0.8722 (tp40) cc_final: 0.8475 (tp40) REVERT: b5 112 GLU cc_start: 0.9465 (mm-30) cc_final: 0.9186 (mm-30) REVERT: b5 122 ASP cc_start: 0.8683 (m-30) cc_final: 0.8374 (m-30) REVERT: b5 131 LYS cc_start: 0.9312 (mppt) cc_final: 0.8973 (tptp) REVERT: b5 136 MET cc_start: 0.9387 (mtp) cc_final: 0.8924 (mtp) REVERT: b5 150 GLU cc_start: 0.9122 (pm20) cc_final: 0.8235 (pm20) REVERT: b5 215 MET cc_start: 0.2319 (pmm) cc_final: 0.1839 (pmm) REVERT: b5 329 LYS cc_start: 0.8850 (ptpt) cc_final: 0.8483 (mtmt) REVERT: b5 460 GLU cc_start: 0.9030 (pp20) cc_final: 0.8711 (pp20) REVERT: b5 499 GLU cc_start: 0.9268 (mt-10) cc_final: 0.8852 (mt-10) REVERT: A0 34 PHE cc_start: 0.8876 (m-10) cc_final: 0.8197 (m-80) REVERT: A0 38 LYS cc_start: 0.8977 (tppt) cc_final: 0.8566 (tppt) REVERT: A0 215 LYS cc_start: 0.9518 (mtmm) cc_final: 0.9307 (mttt) REVERT: A0 269 ASP cc_start: 0.9114 (t0) cc_final: 0.8891 (t70) REVERT: A0 287 CYS cc_start: 0.8775 (p) cc_final: 0.8308 (m) REVERT: A0 328 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8672 (mm) REVERT: G0 3 MET cc_start: 0.8962 (ppp) cc_final: 0.8517 (ppp) REVERT: G0 32 TYR cc_start: 0.8295 (m-10) cc_final: 0.7524 (m-10) REVERT: G0 34 PHE cc_start: 0.8347 (m-80) cc_final: 0.7789 (m-80) REVERT: G0 50 MET cc_start: 0.8800 (mmp) cc_final: 0.8016 (mmp) REVERT: G0 70 THR cc_start: 0.8719 (OUTLIER) cc_final: 0.8035 (p) REVERT: G0 85 ASN cc_start: 0.8839 (t0) cc_final: 0.8396 (t0) REVERT: G0 113 MET cc_start: 0.9412 (mmp) cc_final: 0.9163 (mmm) REVERT: G0 116 MET cc_start: 0.9605 (mmp) cc_final: 0.9364 (mmp) REVERT: G0 120 GLU cc_start: 0.9607 (tp30) cc_final: 0.9336 (tp30) REVERT: G0 129 MET cc_start: 0.9630 (tmm) cc_final: 0.9304 (tmm) REVERT: G0 148 ASP cc_start: 0.9310 (p0) cc_final: 0.9047 (p0) REVERT: G0 200 PHE cc_start: 0.8727 (OUTLIER) cc_final: 0.8079 (t80) REVERT: G0 272 MET cc_start: 0.9364 (ppp) cc_final: 0.8681 (ppp) REVERT: G0 273 VAL cc_start: 0.9486 (OUTLIER) cc_final: 0.9254 (p) REVERT: G0 327 MET cc_start: 0.8288 (OUTLIER) cc_final: 0.7516 (mmp) REVERT: G0 331 ASP cc_start: 0.8407 (t70) cc_final: 0.7951 (t0) REVERT: G0 334 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8332 (tp30) REVERT: C0 50 MET cc_start: 0.7282 (OUTLIER) cc_final: 0.6104 (tpt) REVERT: C0 88 MET cc_start: 0.8649 (tpt) cc_final: 0.8364 (tpt) REVERT: C0 97 ASP cc_start: 0.9536 (p0) cc_final: 0.8883 (p0) REVERT: C0 121 LEU cc_start: 0.9595 (tp) cc_final: 0.9278 (tp) REVERT: C0 125 GLN cc_start: 0.9344 (mt0) cc_final: 0.8857 (mt0) REVERT: C0 127 GLU cc_start: 0.8998 (mt-10) cc_final: 0.8742 (mp0) REVERT: C0 199 VAL cc_start: 0.9411 (p) cc_final: 0.9197 (p) REVERT: C0 200 PHE cc_start: 0.8976 (m-10) cc_final: 0.7965 (m-10) REVERT: C0 242 LYS cc_start: 0.9491 (mmmt) cc_final: 0.9240 (mmmt) REVERT: C0 270 ASN cc_start: 0.8973 (m-40) cc_final: 0.8748 (m-40) REVERT: C0 292 ASP cc_start: 0.9177 (t0) cc_final: 0.8815 (t0) REVERT: C0 329 LEU cc_start: 0.8602 (tp) cc_final: 0.7418 (tp) REVERT: C0 335 PHE cc_start: 0.8275 (m-10) cc_final: 0.7953 (m-10) REVERT: H0 39 MET cc_start: 0.8552 (OUTLIER) cc_final: 0.8190 (ptm) REVERT: I0 35 MET cc_start: 0.9082 (OUTLIER) cc_final: 0.8339 (ppp) REVERT: I0 81 PHE cc_start: 0.9278 (m-80) cc_final: 0.9009 (m-80) REVERT: I0 87 LEU cc_start: 0.9572 (pt) cc_final: 0.9282 (pt) REVERT: I0 109 ILE cc_start: 0.8852 (mp) cc_final: 0.7985 (tp) REVERT: J0 35 MET cc_start: 0.8201 (mmm) cc_final: 0.7943 (mmm) REVERT: J0 75 PHE cc_start: 0.9730 (p90) cc_final: 0.9334 (p90) REVERT: J0 84 GLU cc_start: 0.9504 (mp0) cc_final: 0.9045 (pm20) REVERT: N0 46 LYS cc_start: 0.9446 (mmmt) cc_final: 0.9127 (tptt) REVERT: N0 50 TRP cc_start: 0.9021 (t60) cc_final: 0.8579 (t60) REVERT: N0 76 TYR cc_start: 0.8519 (m-80) cc_final: 0.8294 (m-80) REVERT: N0 81 PHE cc_start: 0.9537 (m-80) cc_final: 0.9086 (m-80) REVERT: A1 18 LYS cc_start: 0.8599 (tppt) cc_final: 0.8345 (tppt) REVERT: A1 24 LEU cc_start: 0.8979 (mm) cc_final: 0.8720 (pp) REVERT: A1 30 GLU cc_start: 0.9256 (mp0) cc_final: 0.9029 (pm20) REVERT: A1 34 PHE cc_start: 0.8697 (m-80) cc_final: 0.8094 (m-80) REVERT: A1 66 ARG cc_start: 0.7254 (ptm-80) cc_final: 0.6825 (ptm-80) REVERT: A1 77 TYR cc_start: 0.0554 (OUTLIER) cc_final: 0.0267 (t80) REVERT: A1 154 MET cc_start: 0.9451 (mmt) cc_final: 0.8974 (mmt) REVERT: A1 168 THR cc_start: 0.7041 (OUTLIER) cc_final: 0.6813 (t) REVERT: A1 200 PHE cc_start: 0.9254 (OUTLIER) cc_final: 0.8963 (m-10) REVERT: A1 320 MET cc_start: 0.8805 (tpt) cc_final: 0.8588 (tpt) REVERT: A1 335 PHE cc_start: 0.8887 (m-80) cc_final: 0.8617 (m-80) REVERT: A1 336 VAL cc_start: 0.9119 (t) cc_final: 0.8734 (m) REVERT: G1 40 TYR cc_start: 0.9372 (OUTLIER) cc_final: 0.8987 (m-10) REVERT: G1 53 TYR cc_start: 0.7186 (m-80) cc_final: 0.6967 (m-10) REVERT: G1 61 GLU cc_start: 0.9055 (pm20) cc_final: 0.8482 (pm20) REVERT: G1 88 MET cc_start: 0.9302 (OUTLIER) cc_final: 0.8998 (pmm) REVERT: G1 106 TYR cc_start: 0.9220 (t80) cc_final: 0.8959 (t80) REVERT: G1 129 MET cc_start: 0.9561 (tmm) cc_final: 0.9343 (tmm) REVERT: G1 137 LYS cc_start: 0.9448 (ptmm) cc_final: 0.8846 (ptmm) REVERT: G1 170 TRP cc_start: 0.8965 (OUTLIER) cc_final: 0.8507 (t60) REVERT: G1 259 GLU cc_start: 0.9503 (OUTLIER) cc_final: 0.8992 (tp30) REVERT: G1 267 LEU cc_start: 0.9427 (mt) cc_final: 0.9185 (mt) REVERT: G1 290 ASP cc_start: 0.8296 (t0) cc_final: 0.8011 (t0) REVERT: G1 292 ASP cc_start: 0.9010 (t0) cc_final: 0.8668 (t0) REVERT: G1 329 LEU cc_start: 0.8891 (pt) cc_final: 0.8121 (pp) REVERT: G1 335 PHE cc_start: 0.9345 (m-80) cc_final: 0.8650 (m-80) REVERT: C1 3 MET cc_start: 0.3982 (ttt) cc_final: 0.3522 (ttp) REVERT: C1 116 MET cc_start: 0.8941 (OUTLIER) cc_final: 0.7958 (ptp) REVERT: C1 128 GLU cc_start: 0.8854 (tm-30) cc_final: 0.8553 (tm-30) REVERT: C1 154 MET cc_start: 0.9262 (mmt) cc_final: 0.8550 (mmt) REVERT: C1 272 MET cc_start: 0.7667 (ppp) cc_final: 0.7218 (tmm) REVERT: C1 328 LEU cc_start: 0.9554 (mt) cc_final: 0.9350 (mt) REVERT: H1 62 LEU cc_start: 0.9519 (tp) cc_final: 0.9117 (tp) REVERT: H1 73 LEU cc_start: 0.8893 (mm) cc_final: 0.8432 (mm) REVERT: I1 39 MET cc_start: 0.7963 (OUTLIER) cc_final: 0.7563 (ptm) REVERT: I1 76 TYR cc_start: 0.9289 (m-10) cc_final: 0.9055 (m-80) REVERT: I1 86 VAL cc_start: 0.9207 (OUTLIER) cc_final: 0.9000 (p) REVERT: I1 88 TRP cc_start: 0.9000 (m100) cc_final: 0.8679 (m100) REVERT: I1 98 LYS cc_start: 0.9330 (mttt) cc_final: 0.8432 (mttt) REVERT: I1 105 THR cc_start: 0.8626 (OUTLIER) cc_final: 0.8280 (p) REVERT: N1 35 MET cc_start: 0.9637 (mpp) cc_final: 0.9320 (mmp) REVERT: N1 39 MET cc_start: 0.8833 (OUTLIER) cc_final: 0.8520 (ptm) REVERT: N1 41 ASP cc_start: 0.7917 (t0) cc_final: 0.7403 (t0) REVERT: N1 50 TRP cc_start: 0.8862 (t60) cc_final: 0.8268 (t60) REVERT: N1 76 TYR cc_start: 0.9458 (m-80) cc_final: 0.8669 (m-80) REVERT: A2 77 TYR cc_start: 0.0827 (OUTLIER) cc_final: 0.0431 (t80) REVERT: A2 129 MET cc_start: 0.9442 (tmm) cc_final: 0.9161 (tmm) REVERT: A2 140 TYR cc_start: 0.6642 (t80) cc_final: 0.5505 (t80) REVERT: A2 142 MET cc_start: 0.4639 (tpt) cc_final: 0.4302 (tpt) REVERT: A2 216 GLU cc_start: 0.9299 (pt0) cc_final: 0.9082 (pt0) REVERT: A2 304 TYR cc_start: 0.8845 (t80) cc_final: 0.8060 (t80) REVERT: A2 320 MET cc_start: 0.8750 (tpt) cc_final: 0.8489 (tpt) REVERT: G2 32 TYR cc_start: 0.7879 (m-10) cc_final: 0.7576 (m-10) REVERT: G2 34 PHE cc_start: 0.7693 (m-10) cc_final: 0.7432 (m-10) REVERT: G2 48 VAL cc_start: 0.8517 (m) cc_final: 0.7847 (m) REVERT: G2 58 VAL cc_start: 0.8555 (OUTLIER) cc_final: 0.8333 (m) REVERT: G2 64 ARG cc_start: 0.8889 (mpp80) cc_final: 0.8559 (ptp90) REVERT: G2 82 HIS cc_start: 0.6911 (OUTLIER) cc_final: 0.6511 (m-70) REVERT: G2 112 ILE cc_start: 0.9511 (pt) cc_final: 0.9204 (pt) REVERT: G2 113 MET cc_start: 0.9308 (mpp) cc_final: 0.9088 (mmt) REVERT: G2 116 MET cc_start: 0.9433 (mmp) cc_final: 0.9204 (mmp) REVERT: G2 129 MET cc_start: 0.8998 (tpp) cc_final: 0.8345 (tpp) REVERT: G2 170 TRP cc_start: 0.8563 (m100) cc_final: 0.8280 (m100) REVERT: G2 183 ASP cc_start: 0.8766 (m-30) cc_final: 0.8499 (m-30) REVERT: G2 200 PHE cc_start: 0.8108 (m-10) cc_final: 0.7660 (m-10) REVERT: G2 203 LYS cc_start: 0.9401 (tptp) cc_final: 0.9173 (tptp) REVERT: G2 218 LEU cc_start: 0.9445 (OUTLIER) cc_final: 0.9202 (mm) REVERT: G2 289 GLN cc_start: 0.8563 (pp30) cc_final: 0.8318 (pp30) REVERT: G2 320 MET cc_start: 0.8951 (mmm) cc_final: 0.8541 (tpt) REVERT: G2 328 LEU cc_start: 0.9240 (mt) cc_final: 0.8971 (mp) REVERT: C2 14 GLU cc_start: 0.9049 (mp0) cc_final: 0.8527 (mp0) REVERT: C2 121 LEU cc_start: 0.9592 (OUTLIER) cc_final: 0.9317 (tt) REVERT: C2 244 MET cc_start: 0.8666 (tpt) cc_final: 0.8403 (tmm) REVERT: C2 269 ASP cc_start: 0.9326 (p0) cc_final: 0.9117 (p0) REVERT: C2 320 MET cc_start: 0.8472 (tpt) cc_final: 0.7615 (tpt) REVERT: C2 328 LEU cc_start: 0.9579 (OUTLIER) cc_final: 0.9282 (mm) REVERT: I2 62 LEU cc_start: 0.9506 (pp) cc_final: 0.9188 (pp) REVERT: I2 76 TYR cc_start: 0.8666 (m-80) cc_final: 0.8265 (m-80) REVERT: I2 84 GLU cc_start: 0.9405 (mp0) cc_final: 0.8956 (mp0) REVERT: J2 75 PHE cc_start: 0.9628 (p90) cc_final: 0.9353 (p90) REVERT: N2 76 TYR cc_start: 0.9189 (m-80) cc_final: 0.8957 (m-80) REVERT: A3 28 PHE cc_start: 0.9188 (m-80) cc_final: 0.8782 (m-80) REVERT: A3 116 MET cc_start: 0.8972 (ptp) cc_final: 0.8663 (ptt) REVERT: A3 136 LEU cc_start: 0.9609 (tt) cc_final: 0.9238 (mt) REVERT: A3 154 MET cc_start: 0.8757 (ppp) cc_final: 0.8400 (ppp) REVERT: A3 200 PHE cc_start: 0.9543 (OUTLIER) cc_final: 0.8895 (t80) REVERT: A3 239 VAL cc_start: 0.8513 (OUTLIER) cc_final: 0.8222 (p) REVERT: A3 335 PHE cc_start: 0.9258 (m-80) cc_final: 0.8892 (m-80) REVERT: G3 3 MET cc_start: 0.8831 (ppp) cc_final: 0.7840 (ppp) REVERT: G3 14 GLU cc_start: 0.8486 (tm-30) cc_final: 0.8146 (tm-30) REVERT: G3 16 LYS cc_start: 0.8975 (tmmt) cc_final: 0.8773 (tmtt) REVERT: G3 50 MET cc_start: 0.8277 (mmm) cc_final: 0.8030 (mmm) REVERT: G3 73 PHE cc_start: 0.7845 (OUTLIER) cc_final: 0.6976 (p90) REVERT: G3 93 LEU cc_start: 0.9409 (tp) cc_final: 0.9099 (tp) REVERT: G3 97 ASP cc_start: 0.9154 (p0) cc_final: 0.8831 (t70) REVERT: G3 116 MET cc_start: 0.9573 (mmp) cc_final: 0.9231 (mmm) REVERT: G3 129 MET cc_start: 0.9595 (tmm) cc_final: 0.9159 (tmm) REVERT: G3 308 TRP cc_start: 0.9442 (p90) cc_final: 0.8799 (p90) REVERT: G3 313 ASP cc_start: 0.8145 (OUTLIER) cc_final: 0.7840 (t0) REVERT: C3 47 LEU cc_start: 0.9296 (mt) cc_final: 0.8843 (mp) REVERT: C3 50 MET cc_start: 0.3105 (ttp) cc_final: 0.2026 (tpt) REVERT: C3 53 TYR cc_start: 0.6662 (OUTLIER) cc_final: 0.4833 (t80) REVERT: C3 95 ASP cc_start: 0.7679 (p0) cc_final: 0.7172 (p0) REVERT: C3 142 MET cc_start: 0.9057 (ttt) cc_final: 0.8644 (ttp) REVERT: C3 200 PHE cc_start: 0.8759 (OUTLIER) cc_final: 0.7322 (t80) REVERT: C3 244 MET cc_start: 0.9093 (tpt) cc_final: 0.8873 (tpp) REVERT: C3 272 MET cc_start: 0.8723 (ppp) cc_final: 0.8266 (ppp) REVERT: C3 284 THR cc_start: 0.8849 (p) cc_final: 0.8392 (p) REVERT: C3 292 ASP cc_start: 0.9487 (t0) cc_final: 0.9045 (t0) REVERT: C3 320 MET cc_start: 0.9194 (tpp) cc_final: 0.8883 (tpt) REVERT: C3 333 ASP cc_start: 0.9048 (OUTLIER) cc_final: 0.8844 (p0) REVERT: H3 8 THR cc_start: 0.9015 (p) cc_final: 0.8618 (p) REVERT: H3 39 MET cc_start: 0.8999 (ptm) cc_final: 0.8715 (ptm) REVERT: I3 75 PHE cc_start: 0.9337 (p90) cc_final: 0.8674 (p90) REVERT: I3 76 TYR cc_start: 0.8972 (m-10) cc_final: 0.8647 (m-10) REVERT: J3 15 ASN cc_start: 0.8406 (t0) cc_final: 0.8030 (t0) REVERT: J3 31 LYS cc_start: 0.9111 (tptp) cc_final: 0.8887 (tptp) REVERT: J3 39 MET cc_start: 0.8877 (OUTLIER) cc_final: 0.8438 (ppp) REVERT: J3 75 PHE cc_start: 0.9687 (p90) cc_final: 0.9428 (p90) REVERT: J3 102 PHE cc_start: 0.9086 (m-80) cc_final: 0.8738 (m-80) REVERT: N3 11 GLN cc_start: 0.8429 (mp-120) cc_final: 0.8184 (mp10) REVERT: N3 20 HIS cc_start: 0.9249 (m90) cc_final: 0.8914 (m90) REVERT: N3 35 MET cc_start: 0.9380 (mpp) cc_final: 0.9031 (mpp) REVERT: N3 40 LEU cc_start: 0.9032 (pp) cc_final: 0.8733 (pp) REVERT: N3 41 ASP cc_start: 0.8341 (t0) cc_final: 0.7870 (t0) REVERT: N3 50 TRP cc_start: 0.9271 (t60) cc_final: 0.8937 (t60) REVERT: N3 76 TYR cc_start: 0.9392 (m-80) cc_final: 0.9166 (m-80) REVERT: A4 43 GLN cc_start: 0.9158 (pm20) cc_final: 0.8916 (pp30) REVERT: A4 53 TYR cc_start: 0.8165 (m-80) cc_final: 0.7766 (m-80) REVERT: A4 113 MET cc_start: 0.9673 (mmp) cc_final: 0.9432 (mmm) REVERT: A4 129 MET cc_start: 0.9597 (tpp) cc_final: 0.9287 (tpp) REVERT: A4 139 LYS cc_start: 0.8781 (mppt) cc_final: 0.8320 (mppt) REVERT: A4 232 VAL cc_start: 0.8591 (m) cc_final: 0.8360 (m) REVERT: A4 267 LEU cc_start: 0.9459 (mm) cc_final: 0.8997 (pp) REVERT: A4 339 GLN cc_start: 0.9046 (mm-40) cc_final: 0.8741 (mm110) REVERT: G4 50 MET cc_start: 0.7299 (mmm) cc_final: 0.6169 (mmm) REVERT: G4 85 ASN cc_start: 0.8540 (t0) cc_final: 0.8134 (t0) REVERT: G4 88 MET cc_start: 0.8193 (ptp) cc_final: 0.7275 (ptp) REVERT: G4 106 TYR cc_start: 0.9428 (t80) cc_final: 0.9019 (t80) REVERT: G4 123 ILE cc_start: 0.9689 (mm) cc_final: 0.9481 (mm) REVERT: G4 128 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8593 (mm-30) REVERT: G4 216 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.8824 (mp0) REVERT: G4 234 ASP cc_start: 0.7728 (t0) cc_final: 0.7347 (t0) REVERT: G4 290 ASP cc_start: 0.8296 (p0) cc_final: 0.8002 (p0) REVERT: C4 26 LEU cc_start: 0.9476 (OUTLIER) cc_final: 0.9067 (mm) REVERT: C4 34 PHE cc_start: 0.8189 (m-10) cc_final: 0.7931 (m-10) REVERT: C4 106 TYR cc_start: 0.9151 (t80) cc_final: 0.8762 (t80) REVERT: C4 108 ARG cc_start: 0.9308 (ptm160) cc_final: 0.8951 (ptp-170) REVERT: C4 113 MET cc_start: 0.9719 (mmp) cc_final: 0.9384 (mmm) REVERT: C4 127 GLU cc_start: 0.9542 (pp20) cc_final: 0.9284 (pp20) REVERT: C4 136 LEU cc_start: 0.9594 (OUTLIER) cc_final: 0.9336 (pp) REVERT: C4 203 LYS cc_start: 0.8946 (pptt) cc_final: 0.8657 (pttp) REVERT: C4 218 LEU cc_start: 0.9592 (OUTLIER) cc_final: 0.9173 (tp) REVERT: C4 292 ASP cc_start: 0.9581 (t0) cc_final: 0.8983 (t0) REVERT: C4 306 LYS cc_start: 0.8461 (ttmt) cc_final: 0.7592 (ttmt) REVERT: C4 329 LEU cc_start: 0.9663 (pp) cc_final: 0.9276 (pp) REVERT: H4 35 MET cc_start: 0.8493 (OUTLIER) cc_final: 0.7873 (tmm) REVERT: H4 39 MET cc_start: 0.8746 (ptm) cc_final: 0.8253 (ptm) REVERT: H4 85 ASP cc_start: 0.8854 (t0) cc_final: 0.8643 (t0) REVERT: I4 39 MET cc_start: 0.9154 (pmm) cc_final: 0.8934 (pmm) REVERT: I4 40 LEU cc_start: 0.8820 (tp) cc_final: 0.8479 (tp) REVERT: I4 84 GLU cc_start: 0.9445 (mp0) cc_final: 0.9220 (mp0) REVERT: J4 4 LYS cc_start: 0.8981 (tppt) cc_final: 0.8553 (tppt) REVERT: N4 6 THR cc_start: 0.9014 (OUTLIER) cc_final: 0.8232 (m) REVERT: N4 39 MET cc_start: 0.8637 (OUTLIER) cc_final: 0.8244 (pmm) outliers start: 598 outliers final: 195 residues processed: 3585 average time/residue: 0.9859 time to fit residues: 6106.2297 Evaluate side-chains 2816 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 2551 time to evaluate : 8.695 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 1245 optimal weight: 30.0000 chunk 1117 optimal weight: 20.0000 chunk 620 optimal weight: 9.9990 chunk 381 optimal weight: 7.9990 chunk 754 optimal weight: 0.8980 chunk 597 optimal weight: 40.0000 chunk 1156 optimal weight: 30.0000 chunk 447 optimal weight: 6.9990 chunk 702 optimal weight: 20.0000 chunk 860 optimal weight: 5.9990 chunk 1339 optimal weight: 9.9990 overall best weight: 6.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 53 GLN ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN B 356 GLN B 407 GLN B 487 GLN b 52 ASN b 57 ASN b 194 GLN ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 39 ASN ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 265 GLN ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 182 ASN b1 194 GLN b1 270 GLN ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 436 GLN ** 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** ** W2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 289 GLN ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 492 GLN ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 349 ASN b2 372 GLN b2 407 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 145 HIS ** B3 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 356 GLN ** B3 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 77 HIS b3 194 GLN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 462 GLN ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 75 GLN B4 78 GLN B4 145 HIS ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 407 GLN ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 487 GLN ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 90 HIS ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 270 GLN b4 372 GLN ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 145 HIS ** B5 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 168 GLN ** B5 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 266 ASN ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 376 ASN A0 43 GLN A0 87 GLN A0 115 ASN A0 130 GLN ** A0 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G0 8 GLN C0 15 GLN C0 43 GLN ** C0 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C0 294 GLN H0 13 GLN ** A1 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 160 ASN ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1 125 GLN C1 160 ASN H1 20 HIS ** J1 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N1 13 GLN A2 82 HIS A2 130 GLN A2 164 GLN A2 256 GLN ** G2 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2 130 GLN G2 339 GLN H2 13 GLN N2 9 HIS ** A3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A3 87 GLN ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 43 GLN ** G3 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 322 GLN ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 87 GLN A4 125 GLN ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8341 moved from start: 0.1402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 120983 Z= 0.262 Angle : 0.679 13.344 163895 Z= 0.352 Chirality : 0.044 0.257 17781 Planarity : 0.006 0.153 21595 Dihedral : 5.362 72.740 16731 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 24.06 Ramachandran Plot: Outliers : 0.33 % Allowed : 10.31 % Favored : 89.37 % Rotamer: Outliers : 0.20 % Allowed : 4.10 % Favored : 95.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.38 % Twisted General : 0.17 % 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: -1.10 (0.07), residues: 15056 helix: 0.94 (0.08), residues: 4771 sheet: -0.87 (0.10), residues: 2620 loop : -1.82 (0.07), residues: 7665 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRPG1 170 HIS 0.016 0.001 HISU1 6 PHE 0.037 0.002 PHEU3 39 TYR 0.024 0.002 TYRN4 10 ARG 0.021 0.001 ARGC0 64 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3184 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 3163 time to evaluate : 9.649 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 14 ARG cc_start: 0.9089 (tpm170) cc_final: 0.8859 (tpp-160) REVERT: W 18 MET cc_start: 0.9581 (mmp) cc_final: 0.9243 (mmm) REVERT: W 28 LYS cc_start: 0.8929 (tppt) cc_final: 0.8607 (tppt) REVERT: W 34 GLU cc_start: 0.9099 (tp30) cc_final: 0.8613 (tp30) REVERT: W 35 PHE cc_start: 0.9317 (m-10) cc_final: 0.8929 (m-80) REVERT: W 45 LYS cc_start: 0.9307 (mttm) cc_final: 0.9052 (mmtp) REVERT: W 49 GLU cc_start: 0.9245 (pt0) cc_final: 0.8926 (pt0) REVERT: W 67 TYR cc_start: 0.9172 (p90) cc_final: 0.8725 (p90) REVERT: w 3 ARG cc_start: 0.9690 (mmp80) cc_final: 0.9290 (mmp80) REVERT: w 34 GLU cc_start: 0.9366 (pt0) cc_final: 0.9110 (pt0) REVERT: w 47 ILE cc_start: 0.9579 (mm) cc_final: 0.9256 (mm) REVERT: w 51 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8991 (mt-10) REVERT: w 66 PHE cc_start: 0.9511 (m-80) cc_final: 0.9245 (m-80) REVERT: U 70 PHE cc_start: 0.8279 (m-10) cc_final: 0.7997 (m-80) REVERT: U 83 TRP cc_start: 0.8762 (m100) cc_final: 0.8427 (m100) REVERT: B 67 ASN cc_start: 0.9196 (t0) cc_final: 0.8505 (t0) REVERT: B 79 ASP cc_start: 0.8579 (m-30) cc_final: 0.8348 (m-30) REVERT: B 80 HIS cc_start: 0.9316 (m90) cc_final: 0.8604 (m90) REVERT: B 115 TRP cc_start: 0.9643 (t-100) cc_final: 0.9217 (t-100) REVERT: B 140 GLU cc_start: 0.8743 (pt0) cc_final: 0.8380 (pt0) REVERT: B 224 ARG cc_start: 0.8352 (ttp-170) cc_final: 0.8104 (ttp80) REVERT: B 268 GLN cc_start: 0.9469 (tp40) cc_final: 0.9261 (tp-100) REVERT: B 269 LEU cc_start: 0.9571 (tt) cc_final: 0.9151 (tt) REVERT: B 273 ILE cc_start: 0.9659 (mm) cc_final: 0.9363 (mm) REVERT: B 277 MET cc_start: 0.9497 (tpt) cc_final: 0.8350 (tpp) REVERT: B 337 ASP cc_start: 0.9266 (m-30) cc_final: 0.8448 (m-30) REVERT: B 366 LEU cc_start: 0.9106 (mm) cc_final: 0.8902 (mm) REVERT: B 397 MET cc_start: 0.9118 (tmm) cc_final: 0.8779 (tmm) REVERT: B 410 GLN cc_start: 0.9452 (mt0) cc_final: 0.9065 (mt0) REVERT: B 411 MET cc_start: 0.9053 (mtp) cc_final: 0.8852 (mtp) REVERT: B 412 PHE cc_start: 0.9439 (t80) cc_final: 0.9123 (t80) REVERT: B 433 PHE cc_start: 0.9049 (m-80) cc_final: 0.8753 (m-80) REVERT: B 484 ASP cc_start: 0.9034 (m-30) cc_final: 0.8737 (m-30) REVERT: b 67 ASN cc_start: 0.9323 (t0) cc_final: 0.8762 (t0) REVERT: b 75 GLN cc_start: 0.8821 (tp-100) cc_final: 0.8278 (tp-100) REVERT: b 79 ASP cc_start: 0.8246 (m-30) cc_final: 0.7846 (m-30) REVERT: b 91 ARG cc_start: 0.8860 (mmp80) cc_final: 0.8602 (mmm160) REVERT: b 105 ARG cc_start: 0.9429 (ptp-170) cc_final: 0.9078 (ptp90) REVERT: b 187 ARG cc_start: 0.9116 (ppt170) cc_final: 0.8911 (ppt170) REVERT: b 215 MET cc_start: 0.9091 (mpp) cc_final: 0.8758 (mpp) REVERT: b 241 GLU cc_start: 0.8801 (pp20) cc_final: 0.8346 (pp20) REVERT: b 277 MET cc_start: 0.8773 (ppp) cc_final: 0.8497 (ppp) REVERT: b 323 VAL cc_start: 0.9467 (t) cc_final: 0.9171 (m) REVERT: b 459 LYS cc_start: 0.9339 (mptt) cc_final: 0.9043 (mmtm) REVERT: b 463 GLU cc_start: 0.9163 (pt0) cc_final: 0.8618 (pt0) REVERT: b 476 GLU cc_start: 0.9568 (tm-30) cc_final: 0.9111 (tm-30) REVERT: b 477 LYS cc_start: 0.9628 (ptpp) cc_final: 0.9328 (ptpp) REVERT: W1 44 LYS cc_start: 0.9547 (mtmm) cc_final: 0.9117 (mttt) REVERT: W1 61 ARG cc_start: 0.9021 (mtp85) cc_final: 0.8605 (ttm110) REVERT: w1 4 GLN cc_start: 0.9334 (mm110) cc_final: 0.8980 (pm20) REVERT: w1 28 LYS cc_start: 0.9543 (tppp) cc_final: 0.9164 (tppt) REVERT: w1 29 ASP cc_start: 0.9140 (m-30) cc_final: 0.8850 (m-30) REVERT: U1 6 HIS cc_start: 0.9385 (m-70) cc_final: 0.9004 (m170) REVERT: U1 92 MET cc_start: 0.8724 (ppp) cc_final: 0.8388 (ppp) REVERT: U1 111 ASP cc_start: 0.9295 (m-30) cc_final: 0.9013 (m-30) REVERT: U1 116 ASP cc_start: 0.8235 (p0) cc_final: 0.7909 (p0) REVERT: U1 134 MET cc_start: 0.5872 (mpp) cc_final: 0.4997 (mpp) REVERT: B1 55 ARG cc_start: 0.9513 (ptp-110) cc_final: 0.8841 (ttp80) REVERT: B1 122 ASP cc_start: 0.8463 (m-30) cc_final: 0.8190 (m-30) REVERT: B1 131 LYS cc_start: 0.9167 (mmpt) cc_final: 0.8882 (mmmt) REVERT: B1 144 MET cc_start: 0.9364 (tpp) cc_final: 0.8983 (tpp) REVERT: B1 145 HIS cc_start: 0.9444 (t-90) cc_final: 0.9098 (t-90) REVERT: B1 154 GLN cc_start: 0.8600 (pp30) cc_final: 0.8369 (pp30) REVERT: B1 225 GLU cc_start: 0.9189 (pm20) cc_final: 0.8926 (pm20) REVERT: B1 255 MET cc_start: 0.9249 (mtm) cc_final: 0.8802 (mtm) REVERT: B1 258 MET cc_start: 0.8993 (ppp) cc_final: 0.8693 (ppp) REVERT: B1 268 GLN cc_start: 0.9457 (tp-100) cc_final: 0.8845 (tp-100) REVERT: B1 285 GLU cc_start: 0.9230 (tm-30) cc_final: 0.9023 (tm-30) REVERT: B1 349 ASN cc_start: 0.8875 (p0) cc_final: 0.8288 (p0) REVERT: B1 380 MET cc_start: 0.7764 (tpp) cc_final: 0.7525 (tpp) REVERT: B1 397 MET cc_start: 0.9374 (mmm) cc_final: 0.9129 (mmm) REVERT: B1 453 MET cc_start: 0.8519 (ppp) cc_final: 0.8124 (tmm) REVERT: B1 466 MET cc_start: 0.9623 (ttp) cc_final: 0.9178 (ttt) REVERT: B1 467 LEU cc_start: 0.9825 (mt) cc_final: 0.9444 (pp) REVERT: B1 478 GLU cc_start: 0.9340 (mm-30) cc_final: 0.8957 (mm-30) REVERT: B1 499 GLU cc_start: 0.9542 (tm-30) cc_final: 0.9337 (tm-30) REVERT: b1 80 HIS cc_start: 0.8902 (m90) cc_final: 0.8123 (m90) REVERT: b1 115 TRP cc_start: 0.9492 (t60) cc_final: 0.9042 (t60) REVERT: b1 151 LEU cc_start: 0.9428 (mt) cc_final: 0.8949 (mt) REVERT: b1 152 PHE cc_start: 0.8590 (m-10) cc_final: 0.8335 (m-10) REVERT: b1 170 ARG cc_start: 0.9200 (ttm110) cc_final: 0.8903 (ttm-80) REVERT: b1 187 ARG cc_start: 0.8219 (tpp80) cc_final: 0.7992 (tpp80) REVERT: b1 194 GLN cc_start: 0.8624 (tp40) cc_final: 0.8354 (tp40) REVERT: b1 204 TYR cc_start: 0.9312 (m-80) cc_final: 0.8809 (m-80) REVERT: b1 238 GLU cc_start: 0.9025 (tm-30) cc_final: 0.8531 (tm-30) REVERT: b1 241 GLU cc_start: 0.8154 (pp20) cc_final: 0.7426 (pp20) REVERT: b1 251 PHE cc_start: 0.9773 (m-80) cc_final: 0.9539 (m-80) REVERT: b1 269 LEU cc_start: 0.9431 (tt) cc_final: 0.9122 (tt) REVERT: b1 270 GLN cc_start: 0.9634 (mt0) cc_final: 0.9177 (mt0) REVERT: b1 277 MET cc_start: 0.8158 (ppp) cc_final: 0.7877 (ppp) REVERT: b1 286 LEU cc_start: 0.9049 (tp) cc_final: 0.8818 (tp) REVERT: b1 359 LEU cc_start: 0.9414 (mp) cc_final: 0.9178 (mp) REVERT: W2 18 MET cc_start: 0.9376 (ptt) cc_final: 0.9076 (ptt) REVERT: W2 21 LYS cc_start: 0.9057 (mttp) cc_final: 0.8849 (mttp) REVERT: W2 34 GLU cc_start: 0.9128 (mm-30) cc_final: 0.8671 (mm-30) REVERT: W2 47 ILE cc_start: 0.9593 (mm) cc_final: 0.9333 (mm) REVERT: W2 51 GLU cc_start: 0.9700 (pt0) cc_final: 0.9237 (pt0) REVERT: w2 16 ASP cc_start: 0.9606 (t0) cc_final: 0.9361 (t0) REVERT: w2 45 LYS cc_start: 0.9370 (pttm) cc_final: 0.9108 (pttp) REVERT: U2 105 MET cc_start: 0.9054 (tmm) cc_final: 0.8311 (tmm) REVERT: U2 134 MET cc_start: 0.7547 (pmm) cc_final: 0.7211 (pmm) REVERT: B2 116 LYS cc_start: 0.9472 (ptmm) cc_final: 0.9249 (pptt) REVERT: B2 136 MET cc_start: 0.9201 (ptp) cc_final: 0.8774 (ptp) REVERT: B2 137 MET cc_start: 0.9149 (mmm) cc_final: 0.8650 (mmm) REVERT: B2 144 MET cc_start: 0.9707 (tpp) cc_final: 0.9398 (tpp) REVERT: B2 209 ASP cc_start: 0.9177 (t0) cc_final: 0.8675 (t0) REVERT: B2 258 MET cc_start: 0.9563 (mpp) cc_final: 0.9111 (mpp) REVERT: B2 278 TYR cc_start: 0.9445 (m-80) cc_final: 0.9172 (m-10) REVERT: B2 329 LYS cc_start: 0.9178 (pttm) cc_final: 0.8743 (pttp) REVERT: B2 349 ASN cc_start: 0.8555 (p0) cc_final: 0.8069 (p0) REVERT: B2 380 MET cc_start: 0.9054 (mtm) cc_final: 0.8439 (mtm) REVERT: B2 411 MET cc_start: 0.9058 (ptp) cc_final: 0.8838 (ptp) REVERT: B2 414 CYS cc_start: 0.9232 (m) cc_final: 0.9027 (m) REVERT: B2 466 MET cc_start: 0.9146 (ptm) cc_final: 0.8890 (ptm) REVERT: b2 31 PHE cc_start: 0.9054 (t80) cc_final: 0.8690 (t80) REVERT: b2 36 ARG cc_start: 0.9055 (ptt90) cc_final: 0.8845 (ptt90) REVERT: b2 52 ASN cc_start: 0.8381 (t0) cc_final: 0.7808 (t0) REVERT: b2 76 LEU cc_start: 0.9676 (mt) cc_final: 0.9459 (mt) REVERT: b2 80 HIS cc_start: 0.9059 (m90) cc_final: 0.8550 (m-70) REVERT: b2 93 SER cc_start: 0.8689 (m) cc_final: 0.8224 (p) REVERT: b2 115 TRP cc_start: 0.9609 (t-100) cc_final: 0.9098 (t-100) REVERT: b2 136 MET cc_start: 0.9513 (mtp) cc_final: 0.9079 (mtp) REVERT: b2 137 MET cc_start: 0.9503 (mmp) cc_final: 0.9065 (mmm) REVERT: b2 145 HIS cc_start: 0.9365 (t-90) cc_final: 0.9030 (t-90) REVERT: b2 150 GLU cc_start: 0.8902 (pm20) cc_final: 0.7740 (pm20) REVERT: b2 151 LEU cc_start: 0.9435 (pp) cc_final: 0.9199 (pp) REVERT: b2 169 PHE cc_start: 0.8847 (m-80) cc_final: 0.8645 (m-10) REVERT: b2 233 PHE cc_start: 0.9243 (t80) cc_final: 0.9013 (t80) REVERT: b2 251 PHE cc_start: 0.9687 (m-10) cc_final: 0.9467 (m-80) REVERT: b2 255 MET cc_start: 0.9543 (pmm) cc_final: 0.9257 (pmm) REVERT: b2 268 GLN cc_start: 0.9806 (tp40) cc_final: 0.9313 (tm-30) REVERT: b2 349 ASN cc_start: 0.9128 (OUTLIER) cc_final: 0.8706 (p0) REVERT: b2 380 MET cc_start: 0.6877 (mmm) cc_final: 0.6604 (tpt) REVERT: b2 384 THR cc_start: 0.9466 (p) cc_final: 0.9191 (p) REVERT: b2 397 MET cc_start: 0.8915 (mmp) cc_final: 0.8382 (mmm) REVERT: b2 416 LEU cc_start: 0.9800 (tt) cc_final: 0.9450 (pp) REVERT: b2 442 TRP cc_start: 0.8997 (m100) cc_final: 0.8487 (m100) REVERT: b2 453 MET cc_start: 0.9029 (ptp) cc_final: 0.8651 (ptt) REVERT: W3 32 ARG cc_start: 0.8581 (ptt-90) cc_final: 0.8192 (ptt-90) REVERT: W3 51 GLU cc_start: 0.9614 (tt0) cc_final: 0.9035 (tp30) REVERT: W3 56 MET cc_start: 0.8141 (tmm) cc_final: 0.6619 (tmm) REVERT: W3 59 ARG cc_start: 0.9221 (tpt-90) cc_final: 0.8734 (mmm160) REVERT: w3 18 MET cc_start: 0.9339 (tpp) cc_final: 0.8847 (tpp) REVERT: U3 70 PHE cc_start: 0.8290 (m-10) cc_final: 0.7668 (m-10) REVERT: U3 92 MET cc_start: 0.8124 (ppp) cc_final: 0.7738 (ppp) REVERT: U3 134 MET cc_start: 0.8478 (mpp) cc_final: 0.8074 (mpp) REVERT: B3 78 GLN cc_start: 0.9151 (mt0) cc_final: 0.8907 (mt0) REVERT: B3 258 MET cc_start: 0.9705 (mmm) cc_final: 0.9412 (mmm) REVERT: B3 277 MET cc_start: 0.9225 (tpp) cc_final: 0.8953 (tpp) REVERT: B3 354 PHE cc_start: 0.9601 (t80) cc_final: 0.8852 (t80) REVERT: B3 380 MET cc_start: 0.8024 (ptm) cc_final: 0.7753 (ptp) REVERT: b3 75 GLN cc_start: 0.9617 (tp40) cc_final: 0.9368 (tp40) REVERT: b3 81 ILE cc_start: 0.9485 (mt) cc_final: 0.9231 (mm) REVERT: b3 137 MET cc_start: 0.9371 (mmt) cc_final: 0.8859 (mmm) REVERT: b3 144 MET cc_start: 0.9314 (ptm) cc_final: 0.8996 (tmm) REVERT: b3 215 MET cc_start: 0.3681 (pmm) cc_final: 0.3358 (pmm) REVERT: b3 255 MET cc_start: 0.9218 (ptp) cc_final: 0.8930 (ptp) REVERT: b3 258 MET cc_start: 0.9335 (ptp) cc_final: 0.9063 (ptp) REVERT: b3 349 ASN cc_start: 0.9018 (p0) cc_final: 0.8318 (p0) REVERT: b3 351 TYR cc_start: 0.9200 (t80) cc_final: 0.8751 (t80) REVERT: b3 355 GLU cc_start: 0.9704 (mm-30) cc_final: 0.9238 (mm-30) REVERT: b3 372 GLN cc_start: 0.9164 (mt0) cc_final: 0.8633 (mt0) REVERT: b3 495 ARG cc_start: 0.9268 (ttm-80) cc_final: 0.9011 (tpp80) REVERT: b3 498 MET cc_start: 0.9208 (tmm) cc_final: 0.8934 (tmm) REVERT: W4 18 MET cc_start: 0.9436 (tpp) cc_final: 0.9036 (tpp) REVERT: w4 16 ASP cc_start: 0.9514 (t70) cc_final: 0.9261 (t0) REVERT: w4 18 MET cc_start: 0.9207 (tpt) cc_final: 0.8705 (tpp) REVERT: w4 21 LYS cc_start: 0.9655 (mppt) cc_final: 0.9380 (mmtm) REVERT: w4 44 LYS cc_start: 0.9590 (mtmm) cc_final: 0.9209 (mtmm) REVERT: w4 56 MET cc_start: 0.8867 (mmp) cc_final: 0.8610 (mmm) REVERT: U4 4 MET cc_start: 0.8810 (tmm) cc_final: 0.7630 (tmm) REVERT: B4 25 HIS cc_start: 0.8373 (t-90) cc_final: 0.8164 (t-90) REVERT: B4 75 GLN cc_start: 0.8959 (tp-100) cc_final: 0.8372 (tp-100) REVERT: B4 78 GLN cc_start: 0.9448 (tt0) cc_final: 0.9173 (tt0) REVERT: B4 109 ARG cc_start: 0.9480 (tmt170) cc_final: 0.8985 (tpt90) REVERT: B4 131 LYS cc_start: 0.9460 (mtmm) cc_final: 0.9237 (mtmm) REVERT: B4 136 MET cc_start: 0.9081 (mtp) cc_final: 0.8430 (mtp) REVERT: B4 137 MET cc_start: 0.9438 (tpt) cc_final: 0.9004 (tpp) REVERT: B4 144 MET cc_start: 0.9297 (ppp) cc_final: 0.8812 (ppp) REVERT: B4 145 HIS cc_start: 0.9282 (t-90) cc_final: 0.8259 (t-90) REVERT: B4 175 LYS cc_start: 0.9457 (ttpp) cc_final: 0.9195 (ttpp) REVERT: B4 211 TYR cc_start: 0.8467 (t80) cc_final: 0.7903 (t80) REVERT: B4 236 VAL cc_start: 0.9492 (t) cc_final: 0.8919 (t) REVERT: B4 260 MET cc_start: 0.9570 (mmm) cc_final: 0.9264 (mmm) REVERT: B4 265 GLN cc_start: 0.9075 (pp30) cc_final: 0.8694 (pp30) REVERT: B4 268 GLN cc_start: 0.9392 (tp40) cc_final: 0.8584 (tm-30) REVERT: B4 277 MET cc_start: 0.9118 (tpp) cc_final: 0.8560 (tpp) REVERT: B4 281 THR cc_start: 0.8608 (p) cc_final: 0.8378 (p) REVERT: B4 282 ILE cc_start: 0.8812 (pt) cc_final: 0.8586 (pt) REVERT: B4 283 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8727 (mm-30) REVERT: B4 285 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9181 (tm-30) REVERT: B4 351 TYR cc_start: 0.9290 (t80) cc_final: 0.8829 (t80) REVERT: B4 361 TYR cc_start: 0.9209 (t80) cc_final: 0.8875 (t80) REVERT: B4 380 MET cc_start: 0.8395 (ttt) cc_final: 0.8063 (tpp) REVERT: B4 396 PHE cc_start: 0.9391 (m-10) cc_final: 0.8960 (m-80) REVERT: B4 397 MET cc_start: 0.9032 (mmm) cc_final: 0.8626 (mmm) REVERT: B4 401 LYS cc_start: 0.9520 (tmtt) cc_final: 0.9207 (tptp) REVERT: B4 463 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8612 (mm-30) REVERT: B4 466 MET cc_start: 0.9687 (ttp) cc_final: 0.9311 (ttp) REVERT: B4 479 CYS cc_start: 0.8140 (p) cc_final: 0.7893 (p) REVERT: B4 484 ASP cc_start: 0.9540 (m-30) cc_final: 0.9303 (m-30) REVERT: B4 485 ASP cc_start: 0.9400 (t0) cc_final: 0.9105 (t0) REVERT: B4 488 GLU cc_start: 0.9160 (mt-10) cc_final: 0.8920 (mt-10) REVERT: b4 110 GLU cc_start: 0.9111 (mt-10) cc_final: 0.8906 (mt-10) REVERT: b4 136 MET cc_start: 0.9232 (mtt) cc_final: 0.8663 (mtt) REVERT: b4 137 MET cc_start: 0.9217 (mmt) cc_final: 0.8914 (mmm) REVERT: b4 152 PHE cc_start: 0.7868 (m-80) cc_final: 0.7287 (m-80) REVERT: b4 255 MET cc_start: 0.9772 (ptp) cc_final: 0.9281 (pmm) REVERT: b4 258 MET cc_start: 0.9422 (tpp) cc_final: 0.9202 (tpp) REVERT: b4 271 SER cc_start: 0.9060 (p) cc_final: 0.8706 (p) REVERT: b4 289 GLN cc_start: 0.8824 (tp-100) cc_final: 0.8599 (tp-100) REVERT: b4 340 ASN cc_start: 0.8958 (m-40) cc_final: 0.8645 (m-40) REVERT: b4 397 MET cc_start: 0.8952 (mmp) cc_final: 0.8706 (mmm) REVERT: b4 410 GLN cc_start: 0.8596 (tm-30) cc_final: 0.8264 (tm-30) REVERT: b4 453 MET cc_start: 0.8114 (ttm) cc_final: 0.7813 (ttm) REVERT: b4 489 ILE cc_start: 0.9573 (mm) cc_final: 0.9262 (mm) REVERT: f5 4 PHE cc_start: 0.7097 (t80) cc_final: 0.6708 (t80) REVERT: W5 34 GLU cc_start: 0.8550 (pm20) cc_final: 0.8195 (pm20) REVERT: W5 59 ARG cc_start: 0.8911 (mmm-85) cc_final: 0.8666 (mmm-85) REVERT: w5 11 ARG cc_start: 0.9600 (ttm-80) cc_final: 0.9228 (ttm110) REVERT: w5 40 VAL cc_start: 0.9261 (m) cc_final: 0.8719 (m) REVERT: w5 44 LYS cc_start: 0.9591 (mtmm) cc_final: 0.9121 (mtmm) REVERT: w5 51 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8932 (tm-30) REVERT: U5 45 TYR cc_start: 0.7862 (p90) cc_final: 0.7644 (p90) REVERT: U5 74 GLN cc_start: 0.8951 (pm20) cc_final: 0.8500 (pt0) REVERT: B5 31 PHE cc_start: 0.9431 (t80) cc_final: 0.9068 (t80) REVERT: B5 61 ASP cc_start: 0.9365 (m-30) cc_final: 0.9142 (m-30) REVERT: B5 67 ASN cc_start: 0.9358 (t0) cc_final: 0.8886 (t0) REVERT: B5 74 ILE cc_start: 0.9498 (mm) cc_final: 0.9172 (mm) REVERT: B5 78 GLN cc_start: 0.9207 (mm-40) cc_final: 0.8577 (mm-40) REVERT: B5 136 MET cc_start: 0.9221 (mtt) cc_final: 0.8969 (mtt) REVERT: B5 209 ASP cc_start: 0.9068 (p0) cc_final: 0.8736 (p0) REVERT: B5 211 TYR cc_start: 0.8809 (t80) cc_final: 0.8180 (t80) REVERT: B5 238 GLU cc_start: 0.9084 (tm-30) cc_final: 0.8467 (tm-30) REVERT: B5 268 GLN cc_start: 0.9670 (tp-100) cc_final: 0.9217 (tp-100) REVERT: B5 340 ASN cc_start: 0.9481 (m-40) cc_final: 0.9227 (m-40) REVERT: B5 351 TYR cc_start: 0.9132 (t80) cc_final: 0.8733 (t80) REVERT: B5 355 GLU cc_start: 0.9588 (tt0) cc_final: 0.9367 (tt0) REVERT: B5 453 MET cc_start: 0.8264 (tmm) cc_final: 0.7928 (tmm) REVERT: B5 459 LYS cc_start: 0.9342 (mppt) cc_final: 0.9068 (mppt) REVERT: B5 463 GLU cc_start: 0.9621 (pp20) cc_final: 0.9061 (pp20) REVERT: B5 466 MET cc_start: 0.8975 (ptm) cc_final: 0.8740 (ppp) REVERT: b5 25 HIS cc_start: 0.8867 (m90) cc_final: 0.8522 (m90) REVERT: b5 36 ARG cc_start: 0.9290 (ptp-170) cc_final: 0.8587 (ptp90) REVERT: b5 75 GLN cc_start: 0.8754 (tp40) cc_final: 0.8532 (tp40) REVERT: b5 112 GLU cc_start: 0.9509 (mm-30) cc_final: 0.9095 (mm-30) REVERT: b5 122 ASP cc_start: 0.8719 (m-30) cc_final: 0.8452 (m-30) REVERT: b5 136 MET cc_start: 0.9320 (mtp) cc_final: 0.8858 (mtp) REVERT: b5 150 GLU cc_start: 0.8822 (pm20) cc_final: 0.7802 (pm20) REVERT: b5 215 MET cc_start: 0.2201 (pmm) cc_final: 0.1929 (pmm) REVERT: b5 249 ASN cc_start: 0.9441 (p0) cc_final: 0.9186 (p0) REVERT: b5 329 LYS cc_start: 0.8899 (ptpt) cc_final: 0.8315 (mtmt) REVERT: b5 366 LEU cc_start: 0.9162 (mm) cc_final: 0.8884 (mm) REVERT: b5 453 MET cc_start: 0.8592 (ptm) cc_final: 0.8385 (ptp) REVERT: b5 466 MET cc_start: 0.8975 (ptp) cc_final: 0.8771 (ptp) REVERT: b5 499 GLU cc_start: 0.9246 (mt-10) cc_final: 0.8893 (mt-10) REVERT: A0 34 PHE cc_start: 0.8866 (m-10) cc_final: 0.8273 (m-80) REVERT: A0 88 MET cc_start: 0.8549 (pmm) cc_final: 0.8300 (pmm) REVERT: A0 269 ASP cc_start: 0.9109 (t0) cc_final: 0.8890 (t70) REVERT: A0 287 CYS cc_start: 0.8802 (p) cc_final: 0.8337 (m) REVERT: A0 328 LEU cc_start: 0.8812 (mm) cc_final: 0.8465 (mm) REVERT: G0 32 TYR cc_start: 0.8222 (m-10) cc_final: 0.7738 (m-10) REVERT: G0 85 ASN cc_start: 0.8832 (t0) cc_final: 0.8445 (t0) REVERT: G0 96 GLU cc_start: 0.7251 (tt0) cc_final: 0.6895 (tt0) REVERT: G0 113 MET cc_start: 0.9405 (mmp) cc_final: 0.9119 (mmm) REVERT: G0 116 MET cc_start: 0.9583 (mmp) cc_final: 0.9333 (mmp) REVERT: G0 120 GLU cc_start: 0.9586 (tp30) cc_final: 0.9279 (tp30) REVERT: G0 129 MET cc_start: 0.9601 (tmm) cc_final: 0.9252 (tmm) REVERT: G0 139 LYS cc_start: 0.9135 (mmpt) cc_final: 0.8791 (mmmt) REVERT: G0 148 ASP cc_start: 0.9312 (p0) cc_final: 0.9046 (p0) REVERT: G0 244 MET cc_start: 0.9000 (tpp) cc_final: 0.8677 (tpp) REVERT: G0 272 MET cc_start: 0.9091 (ppp) cc_final: 0.8530 (ppp) REVERT: G0 327 MET cc_start: 0.8121 (mmp) cc_final: 0.7840 (mmp) REVERT: C0 96 GLU cc_start: 0.9207 (pt0) cc_final: 0.8782 (pt0) REVERT: C0 97 ASP cc_start: 0.9534 (p0) cc_final: 0.8872 (p0) REVERT: C0 121 LEU cc_start: 0.9591 (tp) cc_final: 0.9359 (tp) REVERT: C0 123 ILE cc_start: 0.9377 (tt) cc_final: 0.8690 (tt) REVERT: C0 125 GLN cc_start: 0.9341 (mt0) cc_final: 0.8875 (mt0) REVERT: C0 154 MET cc_start: 0.8740 (ttt) cc_final: 0.8523 (ttt) REVERT: C0 200 PHE cc_start: 0.8892 (m-10) cc_final: 0.8440 (m-10) REVERT: C0 219 ASP cc_start: 0.9088 (m-30) cc_final: 0.8800 (p0) REVERT: C0 242 LYS cc_start: 0.9479 (mmmt) cc_final: 0.9224 (mmmt) REVERT: C0 263 LYS cc_start: 0.8914 (ttmt) cc_final: 0.8681 (tttt) REVERT: C0 292 ASP cc_start: 0.9191 (t0) cc_final: 0.8818 (t0) REVERT: C0 329 LEU cc_start: 0.8695 (tp) cc_final: 0.7419 (tp) REVERT: C0 335 PHE cc_start: 0.8237 (m-10) cc_final: 0.7983 (m-10) REVERT: I0 35 MET cc_start: 0.9099 (ppp) cc_final: 0.8723 (ppp) REVERT: J0 35 MET cc_start: 0.8230 (mmm) cc_final: 0.7922 (mmm) REVERT: J0 40 LEU cc_start: 0.9276 (tp) cc_final: 0.9017 (tp) REVERT: J0 62 LEU cc_start: 0.9655 (tp) cc_final: 0.9443 (tp) REVERT: J0 75 PHE cc_start: 0.9761 (p90) cc_final: 0.9155 (p90) REVERT: J0 84 GLU cc_start: 0.9516 (mp0) cc_final: 0.9064 (pm20) REVERT: N0 46 LYS cc_start: 0.9417 (mmmt) cc_final: 0.9109 (tptt) REVERT: N0 50 TRP cc_start: 0.9022 (t60) cc_final: 0.8197 (t60) REVERT: N0 76 TYR cc_start: 0.8612 (m-80) cc_final: 0.8306 (m-80) REVERT: N0 81 PHE cc_start: 0.9600 (m-80) cc_final: 0.9190 (m-80) REVERT: A1 18 LYS cc_start: 0.8487 (tppt) cc_final: 0.8206 (tppt) REVERT: A1 30 GLU cc_start: 0.9350 (mp0) cc_final: 0.9076 (pm20) REVERT: A1 34 PHE cc_start: 0.8697 (m-80) cc_final: 0.7977 (m-80) REVERT: A1 116 MET cc_start: 0.9428 (ptp) cc_final: 0.9115 (ptp) REVERT: A1 154 MET cc_start: 0.9488 (mmt) cc_final: 0.9071 (mmt) REVERT: A1 335 PHE cc_start: 0.8974 (m-80) cc_final: 0.8735 (m-80) REVERT: A1 336 VAL cc_start: 0.9257 (t) cc_final: 0.8851 (m) REVERT: G1 32 TYR cc_start: 0.9296 (m-80) cc_final: 0.8677 (m-80) REVERT: G1 61 GLU cc_start: 0.9099 (pm20) cc_final: 0.8481 (pm20) REVERT: G1 106 TYR cc_start: 0.9243 (t80) cc_final: 0.9008 (t80) REVERT: G1 116 MET cc_start: 0.9463 (mmp) cc_final: 0.8858 (mmm) REVERT: G1 120 GLU cc_start: 0.9289 (tp30) cc_final: 0.8576 (tp30) REVERT: G1 142 MET cc_start: 0.7479 (pmm) cc_final: 0.6715 (pmm) REVERT: G1 148 ASP cc_start: 0.9674 (p0) cc_final: 0.9393 (p0) REVERT: G1 290 ASP cc_start: 0.8284 (t0) cc_final: 0.7948 (t0) REVERT: G1 292 ASP cc_start: 0.9163 (t0) cc_final: 0.8684 (t0) REVERT: C1 50 MET cc_start: 0.7715 (pmm) cc_final: 0.6981 (tpt) REVERT: C1 88 MET cc_start: 0.8830 (ppp) cc_final: 0.8479 (ppp) REVERT: C1 113 MET cc_start: 0.9163 (ptp) cc_final: 0.8836 (tpp) REVERT: C1 116 MET cc_start: 0.8999 (ptp) cc_final: 0.7274 (ptp) REVERT: C1 128 GLU cc_start: 0.8810 (tm-30) cc_final: 0.8463 (tm-30) REVERT: C1 154 MET cc_start: 0.9270 (mmt) cc_final: 0.8615 (mmt) REVERT: C1 162 ILE cc_start: 0.9113 (tt) cc_final: 0.8599 (mt) REVERT: C1 250 ILE cc_start: 0.9457 (mp) cc_final: 0.9177 (tp) REVERT: C1 272 MET cc_start: 0.7814 (ppp) cc_final: 0.7492 (ppp) REVERT: H1 62 LEU cc_start: 0.9591 (tp) cc_final: 0.9115 (tp) REVERT: H1 73 LEU cc_start: 0.8825 (mm) cc_final: 0.8615 (mm) REVERT: I1 39 MET cc_start: 0.8497 (ptp) cc_final: 0.7891 (ptm) REVERT: I1 76 TYR cc_start: 0.9343 (m-10) cc_final: 0.8966 (m-80) REVERT: I1 88 TRP cc_start: 0.8968 (m100) cc_final: 0.8590 (m100) REVERT: I1 98 LYS cc_start: 0.9319 (mttt) cc_final: 0.8425 (mttt) REVERT: J1 62 LEU cc_start: 0.9441 (tp) cc_final: 0.9157 (tp) REVERT: N1 35 MET cc_start: 0.9653 (mpp) cc_final: 0.9366 (mpp) REVERT: N1 41 ASP cc_start: 0.7892 (t0) cc_final: 0.7462 (t0) REVERT: N1 50 TRP cc_start: 0.8959 (t60) cc_final: 0.8137 (t60) REVERT: N1 67 ASP cc_start: 0.9450 (p0) cc_final: 0.9226 (p0) REVERT: N1 76 TYR cc_start: 0.9456 (m-80) cc_final: 0.8938 (m-80) REVERT: A2 127 GLU cc_start: 0.9234 (tt0) cc_final: 0.8878 (tm-30) REVERT: A2 129 MET cc_start: 0.9481 (tmm) cc_final: 0.9229 (tmm) REVERT: G2 32 TYR cc_start: 0.7929 (m-10) cc_final: 0.7545 (m-10) REVERT: G2 34 PHE cc_start: 0.7538 (m-10) cc_final: 0.7266 (m-10) REVERT: G2 52 LEU cc_start: 0.8015 (pp) cc_final: 0.7674 (pp) REVERT: G2 64 ARG cc_start: 0.8826 (mpp80) cc_final: 0.8455 (ptp90) REVERT: G2 112 ILE cc_start: 0.9519 (pt) cc_final: 0.9310 (pt) REVERT: G2 113 MET cc_start: 0.9350 (mpp) cc_final: 0.9140 (mmt) REVERT: G2 116 MET cc_start: 0.9419 (mmp) cc_final: 0.9217 (mmp) REVERT: G2 129 MET cc_start: 0.9010 (tpp) cc_final: 0.8417 (tpp) REVERT: G2 153 ASP cc_start: 0.8926 (t0) cc_final: 0.8003 (p0) REVERT: G2 154 MET cc_start: 0.8619 (mtp) cc_final: 0.8286 (mtp) REVERT: G2 183 ASP cc_start: 0.8774 (m-30) cc_final: 0.8478 (m-30) REVERT: G2 203 LYS cc_start: 0.9400 (tptp) cc_final: 0.9164 (tptp) REVERT: G2 216 GLU cc_start: 0.9207 (mp0) cc_final: 0.8917 (mp0) REVERT: G2 265 ASN cc_start: 0.9173 (p0) cc_final: 0.8911 (p0) REVERT: G2 320 MET cc_start: 0.9104 (mmm) cc_final: 0.8690 (tpt) REVERT: G2 328 LEU cc_start: 0.9295 (mt) cc_final: 0.8973 (mp) REVERT: C2 32 TYR cc_start: 0.8614 (m-80) cc_final: 0.8231 (m-80) REVERT: C2 34 PHE cc_start: 0.8246 (m-80) cc_final: 0.7920 (m-80) REVERT: C2 244 MET cc_start: 0.8770 (tpt) cc_final: 0.8482 (tmm) REVERT: C2 269 ASP cc_start: 0.9337 (p0) cc_final: 0.9109 (p0) REVERT: C2 272 MET cc_start: 0.8562 (tmm) cc_final: 0.8221 (tmm) REVERT: C2 283 ARG cc_start: 0.8484 (tpp80) cc_final: 0.8245 (tpp80) REVERT: C2 320 MET cc_start: 0.8550 (tpt) cc_final: 0.8216 (tpt) REVERT: I2 62 LEU cc_start: 0.9369 (pp) cc_final: 0.9143 (pp) REVERT: I2 76 TYR cc_start: 0.8760 (m-80) cc_final: 0.8356 (m-80) REVERT: I2 84 GLU cc_start: 0.9424 (mp0) cc_final: 0.9013 (mp0) REVERT: J2 35 MET cc_start: 0.9037 (mpp) cc_final: 0.8775 (mpp) REVERT: J2 75 PHE cc_start: 0.9671 (p90) cc_final: 0.9306 (p90) REVERT: N2 28 LEU cc_start: 0.8957 (pt) cc_final: 0.8756 (pt) REVERT: N2 41 ASP cc_start: 0.8867 (m-30) cc_final: 0.8651 (m-30) REVERT: N2 76 TYR cc_start: 0.9171 (m-80) cc_final: 0.8936 (m-80) REVERT: N2 102 PHE cc_start: 0.9256 (m-80) cc_final: 0.8531 (m-80) REVERT: A3 28 PHE cc_start: 0.9221 (m-80) cc_final: 0.8821 (m-80) REVERT: A3 32 TYR cc_start: 0.8842 (m-80) cc_final: 0.8618 (m-80) REVERT: A3 116 MET cc_start: 0.9022 (ptp) cc_final: 0.8572 (ptt) REVERT: A3 154 MET cc_start: 0.8614 (ppp) cc_final: 0.7999 (ppp) REVERT: A3 308 TRP cc_start: 0.8576 (p90) cc_final: 0.8161 (p90) REVERT: G3 3 MET cc_start: 0.8788 (ppp) cc_final: 0.7686 (ppp) REVERT: G3 14 GLU cc_start: 0.8526 (tm-30) cc_final: 0.8228 (tm-30) REVERT: G3 116 MET cc_start: 0.9538 (mmp) cc_final: 0.9210 (mmm) REVERT: G3 129 MET cc_start: 0.9614 (tmm) cc_final: 0.9183 (tmm) REVERT: G3 273 VAL cc_start: 0.9370 (t) cc_final: 0.9115 (t) REVERT: G3 308 TRP cc_start: 0.9430 (p90) cc_final: 0.8878 (p90) REVERT: C3 32 TYR cc_start: 0.9058 (m-10) cc_final: 0.8840 (m-10) REVERT: C3 41 LEU cc_start: 0.8444 (mm) cc_final: 0.8193 (pp) REVERT: C3 47 LEU cc_start: 0.9298 (mt) cc_final: 0.8851 (mp) REVERT: C3 50 MET cc_start: 0.2695 (ttp) cc_final: 0.1780 (tpt) REVERT: C3 53 TYR cc_start: 0.7299 (m-10) cc_final: 0.6945 (t80) REVERT: C3 95 ASP cc_start: 0.7737 (p0) cc_final: 0.7198 (p0) REVERT: C3 106 TYR cc_start: 0.9519 (t80) cc_final: 0.9273 (t80) REVERT: C3 142 MET cc_start: 0.9160 (ttt) cc_final: 0.7967 (ttp) REVERT: C3 200 PHE cc_start: 0.7722 (t80) cc_final: 0.7497 (t80) REVERT: C3 272 MET cc_start: 0.8583 (ppp) cc_final: 0.8014 (ppp) REVERT: C3 284 THR cc_start: 0.8873 (p) cc_final: 0.8245 (p) REVERT: C3 290 ASP cc_start: 0.9012 (t0) cc_final: 0.8591 (t0) REVERT: C3 292 ASP cc_start: 0.9489 (t0) cc_final: 0.9162 (t0) REVERT: C3 304 TYR cc_start: 0.8455 (t80) cc_final: 0.7472 (t80) REVERT: H3 39 MET cc_start: 0.9015 (ptm) cc_final: 0.8730 (ptm) REVERT: H3 40 LEU cc_start: 0.8571 (tp) cc_final: 0.8128 (tp) REVERT: I3 38 LEU cc_start: 0.9637 (mp) cc_final: 0.9427 (tt) REVERT: I3 75 PHE cc_start: 0.9330 (p90) cc_final: 0.8613 (p90) REVERT: I3 76 TYR cc_start: 0.8955 (m-10) cc_final: 0.8378 (m-10) REVERT: J3 15 ASN cc_start: 0.8415 (t0) cc_final: 0.8052 (t0) REVERT: J3 31 LYS cc_start: 0.9071 (tptp) cc_final: 0.8826 (tptp) REVERT: J3 48 VAL cc_start: 0.9307 (t) cc_final: 0.9092 (t) REVERT: J3 75 PHE cc_start: 0.9645 (p90) cc_final: 0.9399 (p90) REVERT: J3 102 PHE cc_start: 0.8999 (m-80) cc_final: 0.8661 (m-80) REVERT: N3 20 HIS cc_start: 0.9230 (m90) cc_final: 0.8908 (m90) REVERT: N3 28 LEU cc_start: 0.9179 (mt) cc_final: 0.8586 (tp) REVERT: N3 35 MET cc_start: 0.9371 (mpp) cc_final: 0.9014 (mpp) REVERT: N3 45 ARG cc_start: 0.8637 (mmt90) cc_final: 0.7545 (ptt90) REVERT: A4 43 GLN cc_start: 0.9291 (pm20) cc_final: 0.8888 (pp30) REVERT: A4 113 MET cc_start: 0.9693 (mmp) cc_final: 0.9436 (mmm) REVERT: A4 129 MET cc_start: 0.9565 (tpp) cc_final: 0.9175 (tpp) REVERT: A4 187 TYR cc_start: 0.9387 (m-10) cc_final: 0.8980 (m-80) REVERT: A4 257 TYR cc_start: 0.8928 (p90) cc_final: 0.7999 (p90) REVERT: A4 267 LEU cc_start: 0.9510 (mm) cc_final: 0.9051 (pp) REVERT: A4 339 GLN cc_start: 0.9179 (mm-40) cc_final: 0.8748 (mm-40) REVERT: G4 3 MET cc_start: 0.7933 (tmm) cc_final: 0.7687 (tmm) REVERT: G4 106 TYR cc_start: 0.9313 (t80) cc_final: 0.8877 (t80) REVERT: G4 112 ILE cc_start: 0.9651 (mm) cc_final: 0.9440 (mm) REVERT: G4 116 MET cc_start: 0.9470 (mmp) cc_final: 0.9247 (mmp) REVERT: G4 128 GLU cc_start: 0.9284 (mm-30) cc_final: 0.8900 (tp30) REVERT: G4 215 LYS cc_start: 0.9618 (mtmm) cc_final: 0.9127 (pttm) REVERT: G4 234 ASP cc_start: 0.7848 (t0) cc_final: 0.7460 (t0) REVERT: G4 290 ASP cc_start: 0.8329 (p0) cc_final: 0.8121 (p0) REVERT: G4 340 LEU cc_start: 0.8900 (mm) cc_final: 0.8482 (mp) REVERT: C4 34 PHE cc_start: 0.8197 (m-10) cc_final: 0.7778 (m-10) REVERT: C4 85 ASN cc_start: 0.8513 (m110) cc_final: 0.8279 (m110) REVERT: C4 106 TYR cc_start: 0.9129 (t80) cc_final: 0.8871 (t80) REVERT: C4 108 ARG cc_start: 0.9313 (ptm160) cc_final: 0.8984 (ptp-170) REVERT: C4 113 MET cc_start: 0.9700 (mmp) cc_final: 0.9386 (mmm) REVERT: C4 127 GLU cc_start: 0.9550 (pp20) cc_final: 0.9279 (pp20) REVERT: C4 227 GLU cc_start: 0.8735 (tp30) cc_final: 0.8272 (mm-30) REVERT: C4 233 LYS cc_start: 0.8374 (pttm) cc_final: 0.8122 (pttm) REVERT: C4 292 ASP cc_start: 0.9631 (t0) cc_final: 0.9167 (t0) REVERT: C4 306 LYS cc_start: 0.8520 (ttmt) cc_final: 0.7800 (ttmt) REVERT: C4 335 PHE cc_start: 0.8103 (m-10) cc_final: 0.7789 (m-10) REVERT: H4 85 ASP cc_start: 0.8949 (t0) cc_final: 0.8713 (t0) REVERT: I4 39 MET cc_start: 0.9156 (pmm) cc_final: 0.8786 (pmm) REVERT: I4 40 LEU cc_start: 0.8747 (tp) cc_final: 0.6739 (tp) REVERT: J4 4 LYS cc_start: 0.8933 (tppt) cc_final: 0.8493 (tppt) REVERT: J4 61 ILE cc_start: 0.9676 (mm) cc_final: 0.9221 (tp) REVERT: J4 84 GLU cc_start: 0.9178 (pm20) cc_final: 0.8876 (pm20) REVERT: N4 39 MET cc_start: 0.9468 (ptp) cc_final: 0.9201 (ptt) REVERT: N4 75 PHE cc_start: 0.9143 (p90) cc_final: 0.8921 (p90) outliers start: 21 outliers final: 2 residues processed: 3177 average time/residue: 1.0045 time to fit residues: 5512.3487 Evaluate side-chains 2549 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2546 time to evaluate : 9.660 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 744 optimal weight: 9.9990 chunk 415 optimal weight: 50.0000 chunk 1114 optimal weight: 9.9990 chunk 912 optimal weight: 10.0000 chunk 369 optimal weight: 6.9990 chunk 1341 optimal weight: 5.9990 chunk 1449 optimal weight: 0.9980 chunk 1195 optimal weight: 30.0000 chunk 1330 optimal weight: 5.9990 chunk 457 optimal weight: 10.0000 chunk 1076 optimal weight: 0.4980 overall best weight: 4.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 342 GLN B 407 GLN ** b 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 77 HIS ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 181 ASN b1 265 GLN ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 410 GLN ** 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** ** W2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 53 GLN ** B2 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 39 ASN ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 90 HIS ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 145 HIS ** B3 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 444 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 57 ASN b3 77 HIS ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 462 GLN ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 77 HIS B4 78 GLN ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 57 ASN ** B5 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 77 HIS ** b5 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 130 GLN A0 160 ASN G0 8 GLN G0 307 ASN I0 13 GLN A1 125 GLN G1 161 ASN ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 164 GLN ** G2 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2 256 GLN ** C2 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2 125 GLN A3 82 HIS ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 115 ASN G3 161 ASN G3 299 ASN G3 322 GLN ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J3 9 HIS ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4 164 GLN G4 322 GLN ** G4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 85 ASN ** C4 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8329 moved from start: 0.1662 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 120983 Z= 0.215 Angle : 0.660 13.891 163895 Z= 0.338 Chirality : 0.043 0.303 17781 Planarity : 0.005 0.113 21595 Dihedral : 5.354 72.414 16731 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 22.14 Ramachandran Plot: Outliers : 0.31 % Allowed : 10.10 % Favored : 89.59 % Rotamer: Outliers : 0.16 % Allowed : 3.99 % Favored : 95.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.18 % 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: -1.10 (0.07), residues: 15056 helix: 0.94 (0.08), residues: 4758 sheet: -0.86 (0.10), residues: 2716 loop : -1.83 (0.07), residues: 7582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRPb5 447 HIS 0.013 0.001 HIS B 332 PHE 0.037 0.002 PHEU2 39 TYR 0.027 0.001 TYRw2 46 ARG 0.009 0.000 ARGC3 64 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3143 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 3127 time to evaluate : 9.841 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 14 ARG cc_start: 0.9058 (tpm170) cc_final: 0.8798 (tpp-160) REVERT: f 17 GLU cc_start: 0.9283 (tp30) cc_final: 0.9059 (tp30) REVERT: f 18 THR cc_start: 0.9679 (p) cc_final: 0.9133 (p) REVERT: W 18 MET cc_start: 0.9602 (mmp) cc_final: 0.9238 (mmm) REVERT: W 21 LYS cc_start: 0.8847 (mmtt) cc_final: 0.8601 (mmmt) REVERT: W 28 LYS cc_start: 0.8917 (tppt) cc_final: 0.8541 (tppt) REVERT: W 34 GLU cc_start: 0.9141 (tp30) cc_final: 0.8602 (tp30) REVERT: W 35 PHE cc_start: 0.9318 (m-10) cc_final: 0.8953 (m-80) REVERT: W 45 LYS cc_start: 0.9290 (mttm) cc_final: 0.9033 (mmtp) REVERT: W 49 GLU cc_start: 0.9227 (pt0) cc_final: 0.8926 (pt0) REVERT: W 67 TYR cc_start: 0.9172 (p90) cc_final: 0.8699 (p90) REVERT: w 3 ARG cc_start: 0.9691 (mmp80) cc_final: 0.9320 (mmp80) REVERT: w 16 ASP cc_start: 0.9538 (m-30) cc_final: 0.9290 (m-30) REVERT: w 34 GLU cc_start: 0.9309 (pt0) cc_final: 0.9108 (pt0) REVERT: w 47 ILE cc_start: 0.9573 (mm) cc_final: 0.9239 (mm) REVERT: w 51 GLU cc_start: 0.9214 (mt-10) cc_final: 0.8981 (mt-10) REVERT: w 66 PHE cc_start: 0.9505 (m-80) cc_final: 0.9228 (m-80) REVERT: U 70 PHE cc_start: 0.8314 (m-10) cc_final: 0.8041 (m-80) REVERT: U 83 TRP cc_start: 0.8757 (m100) cc_final: 0.8449 (m100) REVERT: B 67 ASN cc_start: 0.9154 (t0) cc_final: 0.8741 (t0) REVERT: B 76 LEU cc_start: 0.9602 (mp) cc_final: 0.9166 (mp) REVERT: B 79 ASP cc_start: 0.8561 (m-30) cc_final: 0.8307 (m-30) REVERT: B 80 HIS cc_start: 0.9250 (m90) cc_final: 0.8641 (m90) REVERT: B 115 TRP cc_start: 0.9626 (t-100) cc_final: 0.9194 (t-100) REVERT: B 140 GLU cc_start: 0.8699 (pt0) cc_final: 0.8479 (pt0) REVERT: B 224 ARG cc_start: 0.8379 (ttp-170) cc_final: 0.7762 (ttm170) REVERT: B 241 GLU cc_start: 0.8829 (pp20) cc_final: 0.8549 (pp20) REVERT: B 268 GLN cc_start: 0.9503 (tp40) cc_final: 0.9250 (tp-100) REVERT: B 269 LEU cc_start: 0.9555 (tt) cc_final: 0.9138 (tt) REVERT: B 273 ILE cc_start: 0.9659 (mm) cc_final: 0.9361 (mm) REVERT: B 277 MET cc_start: 0.9383 (tpt) cc_final: 0.8606 (tpp) REVERT: B 337 ASP cc_start: 0.9204 (m-30) cc_final: 0.8545 (m-30) REVERT: B 366 LEU cc_start: 0.9176 (mm) cc_final: 0.8898 (mm) REVERT: B 397 MET cc_start: 0.9159 (tmm) cc_final: 0.8768 (tmm) REVERT: B 410 GLN cc_start: 0.9422 (mt0) cc_final: 0.8977 (mt0) REVERT: B 412 PHE cc_start: 0.9447 (t80) cc_final: 0.9114 (t80) REVERT: B 433 PHE cc_start: 0.9060 (m-80) cc_final: 0.8758 (m-80) REVERT: B 455 ILE cc_start: 0.9419 (tp) cc_final: 0.9047 (tp) REVERT: B 484 ASP cc_start: 0.9012 (m-30) cc_final: 0.8726 (m-30) REVERT: b 67 ASN cc_start: 0.9249 (t0) cc_final: 0.8678 (t0) REVERT: b 79 ASP cc_start: 0.8156 (m-30) cc_final: 0.7844 (m-30) REVERT: b 91 ARG cc_start: 0.8869 (mmp80) cc_final: 0.8652 (mmm160) REVERT: b 105 ARG cc_start: 0.9420 (ptp-170) cc_final: 0.9070 (ptp90) REVERT: b 136 MET cc_start: 0.9333 (mpp) cc_final: 0.8700 (mpp) REVERT: b 137 MET cc_start: 0.9553 (mmm) cc_final: 0.9255 (mmm) REVERT: b 215 MET cc_start: 0.9066 (mpp) cc_final: 0.8704 (mpp) REVERT: b 241 GLU cc_start: 0.8779 (pp20) cc_final: 0.8267 (pp20) REVERT: b 277 MET cc_start: 0.8882 (ppp) cc_final: 0.8395 (ppp) REVERT: b 323 VAL cc_start: 0.9457 (t) cc_final: 0.9166 (m) REVERT: b 360 ARG cc_start: 0.8976 (mtm-85) cc_final: 0.8628 (ttm110) REVERT: b 397 MET cc_start: 0.9092 (mmp) cc_final: 0.8834 (mmm) REVERT: b 459 LYS cc_start: 0.9326 (mptt) cc_final: 0.9030 (mmtm) REVERT: b 463 GLU cc_start: 0.9120 (pt0) cc_final: 0.8600 (pt0) REVERT: b 476 GLU cc_start: 0.9587 (tm-30) cc_final: 0.9109 (tm-30) REVERT: b 477 LYS cc_start: 0.9630 (ptpp) cc_final: 0.9341 (ptpp) REVERT: f1 65 LEU cc_start: 0.9366 (tp) cc_final: 0.9158 (tp) REVERT: W1 18 MET cc_start: 0.9388 (tpp) cc_final: 0.9020 (tpp) REVERT: W1 60 ARG cc_start: 0.9103 (ptm160) cc_final: 0.8827 (ptm160) REVERT: W1 61 ARG cc_start: 0.8935 (mtp85) cc_final: 0.8574 (ttm110) REVERT: w1 32 ARG cc_start: 0.8328 (ttm-80) cc_final: 0.8043 (ttm-80) REVERT: U1 6 HIS cc_start: 0.9357 (m-70) cc_final: 0.8938 (m170) REVERT: U1 70 PHE cc_start: 0.8970 (m-80) cc_final: 0.8744 (m-80) REVERT: U1 92 MET cc_start: 0.8734 (ppp) cc_final: 0.8401 (ppp) REVERT: U1 111 ASP cc_start: 0.9261 (m-30) cc_final: 0.8997 (m-30) REVERT: U1 116 ASP cc_start: 0.8042 (p0) cc_final: 0.7815 (p0) REVERT: U1 134 MET cc_start: 0.5969 (mpp) cc_final: 0.5366 (mpp) REVERT: B1 55 ARG cc_start: 0.9512 (ptp-110) cc_final: 0.9104 (ttm-80) REVERT: B1 105 ARG cc_start: 0.9194 (ptp-170) cc_final: 0.8869 (ptp-170) REVERT: B1 122 ASP cc_start: 0.8420 (m-30) cc_final: 0.8136 (m-30) REVERT: B1 131 LYS cc_start: 0.9113 (mmpt) cc_final: 0.8779 (mmmt) REVERT: B1 144 MET cc_start: 0.9218 (tpp) cc_final: 0.9006 (tpp) REVERT: B1 145 HIS cc_start: 0.9432 (t-90) cc_final: 0.9062 (t-90) REVERT: B1 154 GLN cc_start: 0.8880 (pp30) cc_final: 0.8661 (pp30) REVERT: B1 225 GLU cc_start: 0.9167 (pm20) cc_final: 0.8964 (pm20) REVERT: B1 255 MET cc_start: 0.9155 (mtm) cc_final: 0.8846 (mtm) REVERT: B1 268 GLN cc_start: 0.9450 (tp-100) cc_final: 0.8835 (tp-100) REVERT: B1 349 ASN cc_start: 0.8837 (p0) cc_final: 0.8234 (p0) REVERT: B1 397 MET cc_start: 0.9366 (mmm) cc_final: 0.9088 (mmm) REVERT: B1 453 MET cc_start: 0.8422 (ppp) cc_final: 0.8020 (tmm) REVERT: B1 466 MET cc_start: 0.9647 (ttp) cc_final: 0.9134 (ttt) REVERT: B1 499 GLU cc_start: 0.9523 (tm-30) cc_final: 0.9315 (tm-30) REVERT: b1 80 HIS cc_start: 0.8841 (m90) cc_final: 0.8014 (m90) REVERT: b1 115 TRP cc_start: 0.9479 (t60) cc_final: 0.9026 (t60) REVERT: b1 137 MET cc_start: 0.9248 (mmt) cc_final: 0.8827 (mmt) REVERT: b1 152 PHE cc_start: 0.8669 (m-10) cc_final: 0.8277 (m-10) REVERT: b1 187 ARG cc_start: 0.8293 (tpp80) cc_final: 0.8000 (tpp80) REVERT: b1 194 GLN cc_start: 0.8723 (tp40) cc_final: 0.8409 (tp40) REVERT: b1 204 TYR cc_start: 0.9263 (m-80) cc_final: 0.8788 (m-80) REVERT: b1 238 GLU cc_start: 0.9012 (tm-30) cc_final: 0.8531 (tm-30) REVERT: b1 241 GLU cc_start: 0.8190 (pp20) cc_final: 0.7431 (pp20) REVERT: b1 251 PHE cc_start: 0.9759 (m-80) cc_final: 0.9490 (m-80) REVERT: b1 257 GLN cc_start: 0.9479 (mm-40) cc_final: 0.9169 (mp10) REVERT: b1 269 LEU cc_start: 0.9430 (tt) cc_final: 0.9135 (tt) REVERT: b1 270 GLN cc_start: 0.9608 (mt0) cc_final: 0.9177 (mt0) REVERT: b1 273 ILE cc_start: 0.9615 (mm) cc_final: 0.9410 (mm) REVERT: b1 277 MET cc_start: 0.8233 (ppp) cc_final: 0.7878 (ppp) REVERT: b1 286 LEU cc_start: 0.8997 (tp) cc_final: 0.8779 (tp) REVERT: b1 359 LEU cc_start: 0.9410 (mp) cc_final: 0.8773 (mp) REVERT: f2 72 VAL cc_start: 0.9532 (m) cc_final: 0.9329 (p) REVERT: W2 18 MET cc_start: 0.9417 (ptt) cc_final: 0.9104 (ptt) REVERT: W2 25 THR cc_start: 0.5088 (OUTLIER) cc_final: 0.2540 (t) REVERT: W2 47 ILE cc_start: 0.9575 (mm) cc_final: 0.9276 (mm) REVERT: W2 51 GLU cc_start: 0.9669 (pt0) cc_final: 0.9212 (pt0) REVERT: w2 16 ASP cc_start: 0.9612 (t0) cc_final: 0.9338 (t0) REVERT: U2 128 TYR cc_start: 0.7995 (m-10) cc_final: 0.7710 (m-80) REVERT: U2 134 MET cc_start: 0.7563 (pmm) cc_final: 0.7125 (pmm) REVERT: B2 116 LYS cc_start: 0.9474 (ptmm) cc_final: 0.9250 (pptt) REVERT: B2 136 MET cc_start: 0.9252 (ptp) cc_final: 0.8932 (ptp) REVERT: B2 137 MET cc_start: 0.9156 (mmm) cc_final: 0.8871 (mmt) REVERT: B2 144 MET cc_start: 0.9699 (tpp) cc_final: 0.9386 (tpp) REVERT: B2 209 ASP cc_start: 0.9125 (t0) cc_final: 0.8281 (t0) REVERT: B2 258 MET cc_start: 0.9553 (mpp) cc_final: 0.9139 (mpp) REVERT: B2 329 LYS cc_start: 0.9193 (pttm) cc_final: 0.8848 (pttp) REVERT: B2 349 ASN cc_start: 0.8560 (p0) cc_final: 0.8020 (p0) REVERT: B2 380 MET cc_start: 0.9069 (mtm) cc_final: 0.8548 (mtt) REVERT: B2 393 TRP cc_start: 0.9458 (t60) cc_final: 0.9216 (t60) REVERT: B2 397 MET cc_start: 0.9057 (mmm) cc_final: 0.8565 (mmm) REVERT: B2 466 MET cc_start: 0.9145 (ptm) cc_final: 0.8903 (ptm) REVERT: B2 506 LYS cc_start: 0.9472 (tppp) cc_final: 0.9252 (tptt) REVERT: b2 31 PHE cc_start: 0.9045 (t80) cc_final: 0.8700 (t80) REVERT: b2 36 ARG cc_start: 0.8975 (ptt90) cc_final: 0.8766 (ptt90) REVERT: b2 52 ASN cc_start: 0.8206 (t0) cc_final: 0.7613 (t0) REVERT: b2 93 SER cc_start: 0.8799 (m) cc_final: 0.8392 (p) REVERT: b2 110 GLU cc_start: 0.9541 (tp30) cc_final: 0.9334 (tm-30) REVERT: b2 115 TRP cc_start: 0.9582 (t-100) cc_final: 0.9060 (t-100) REVERT: b2 136 MET cc_start: 0.9507 (mtp) cc_final: 0.9077 (mtp) REVERT: b2 137 MET cc_start: 0.9426 (mmp) cc_final: 0.8974 (mmm) REVERT: b2 150 GLU cc_start: 0.8813 (pm20) cc_final: 0.7707 (pm20) REVERT: b2 169 PHE cc_start: 0.8847 (m-80) cc_final: 0.8559 (m-10) REVERT: b2 233 PHE cc_start: 0.9212 (t80) cc_final: 0.8981 (t80) REVERT: b2 251 PHE cc_start: 0.9688 (m-10) cc_final: 0.9475 (m-80) REVERT: b2 255 MET cc_start: 0.9508 (pmm) cc_final: 0.9255 (pmm) REVERT: b2 260 MET cc_start: 0.9643 (mmt) cc_final: 0.9417 (mmp) REVERT: b2 268 GLN cc_start: 0.9803 (tp40) cc_final: 0.9250 (tm-30) REVERT: b2 349 ASN cc_start: 0.9070 (p0) cc_final: 0.8595 (p0) REVERT: b2 355 GLU cc_start: 0.9351 (mt-10) cc_final: 0.9150 (mt-10) REVERT: b2 380 MET cc_start: 0.6826 (mmm) cc_final: 0.6585 (tpt) REVERT: b2 384 THR cc_start: 0.9492 (p) cc_final: 0.9187 (p) REVERT: b2 397 MET cc_start: 0.8956 (mmp) cc_final: 0.8416 (mmm) REVERT: b2 413 LEU cc_start: 0.9630 (mt) cc_final: 0.9430 (mt) REVERT: b2 416 LEU cc_start: 0.9790 (tt) cc_final: 0.9469 (pp) REVERT: b2 442 TRP cc_start: 0.9082 (m100) cc_final: 0.8561 (m100) REVERT: b2 453 MET cc_start: 0.9034 (ptp) cc_final: 0.8657 (ptt) REVERT: b2 481 LYS cc_start: 0.9735 (tptp) cc_final: 0.9523 (tptp) REVERT: W3 27 GLN cc_start: 0.8789 (tp40) cc_final: 0.8557 (tp40) REVERT: W3 51 GLU cc_start: 0.9595 (tt0) cc_final: 0.9369 (tp30) REVERT: W3 56 MET cc_start: 0.8102 (tmm) cc_final: 0.7740 (tmm) REVERT: W3 59 ARG cc_start: 0.9216 (tpt-90) cc_final: 0.8790 (mmm160) REVERT: w3 18 MET cc_start: 0.9398 (tpp) cc_final: 0.8822 (tpp) REVERT: w3 32 ARG cc_start: 0.8021 (mmm-85) cc_final: 0.7313 (mmm-85) REVERT: w3 33 VAL cc_start: 0.9248 (t) cc_final: 0.8996 (t) REVERT: U3 70 PHE cc_start: 0.8098 (m-10) cc_final: 0.7643 (m-10) REVERT: U3 92 MET cc_start: 0.7999 (ppp) cc_final: 0.7634 (ppp) REVERT: B3 80 HIS cc_start: 0.8839 (m90) cc_final: 0.8134 (m90) REVERT: B3 233 PHE cc_start: 0.8909 (t80) cc_final: 0.8178 (t80) REVERT: B3 241 GLU cc_start: 0.8266 (pm20) cc_final: 0.8061 (pm20) REVERT: B3 258 MET cc_start: 0.9738 (mmm) cc_final: 0.9421 (mmm) REVERT: B3 277 MET cc_start: 0.9260 (tpp) cc_final: 0.9002 (tpp) REVERT: B3 352 SER cc_start: 0.9453 (p) cc_final: 0.9052 (p) REVERT: B3 354 PHE cc_start: 0.9552 (t80) cc_final: 0.8833 (t80) REVERT: B3 356 GLN cc_start: 0.9462 (mm110) cc_final: 0.9164 (mm110) REVERT: b3 75 GLN cc_start: 0.9633 (tp40) cc_final: 0.9372 (tp40) REVERT: b3 137 MET cc_start: 0.9337 (mmt) cc_final: 0.8898 (mmm) REVERT: b3 215 MET cc_start: 0.3482 (pmm) cc_final: 0.3100 (pmm) REVERT: b3 325 LEU cc_start: 0.9430 (mt) cc_final: 0.9045 (mt) REVERT: b3 349 ASN cc_start: 0.8882 (p0) cc_final: 0.8418 (p0) REVERT: b3 351 TYR cc_start: 0.9184 (t80) cc_final: 0.8701 (t80) REVERT: b3 355 GLU cc_start: 0.9682 (mm-30) cc_final: 0.9191 (mm-30) REVERT: b3 372 GLN cc_start: 0.9079 (mt0) cc_final: 0.8533 (mt0) REVERT: b3 411 MET cc_start: 0.9548 (mtm) cc_final: 0.8910 (mtt) REVERT: b3 495 ARG cc_start: 0.9260 (ttm-80) cc_final: 0.9001 (tpp80) REVERT: b3 498 MET cc_start: 0.9205 (tmm) cc_final: 0.8917 (tmm) REVERT: W4 18 MET cc_start: 0.9400 (tpp) cc_final: 0.8887 (tpp) REVERT: W4 38 THR cc_start: 0.8922 (p) cc_final: 0.8577 (p) REVERT: w4 16 ASP cc_start: 0.9505 (t70) cc_final: 0.9249 (t0) REVERT: w4 18 MET cc_start: 0.9053 (tpp) cc_final: 0.8512 (tpt) REVERT: w4 21 LYS cc_start: 0.9628 (mppt) cc_final: 0.9388 (mmtm) REVERT: w4 56 MET cc_start: 0.8988 (mmp) cc_final: 0.8573 (mmm) REVERT: U4 4 MET cc_start: 0.8784 (tmm) cc_final: 0.7895 (tmm) REVERT: U4 66 HIS cc_start: 0.8613 (m-70) cc_final: 0.7968 (m-70) REVERT: B4 25 HIS cc_start: 0.8380 (t-90) cc_final: 0.8150 (t-90) REVERT: B4 55 ARG cc_start: 0.9358 (ttm170) cc_final: 0.8434 (mtp85) REVERT: B4 75 GLN cc_start: 0.8882 (tp-100) cc_final: 0.8131 (tp-100) REVERT: B4 78 GLN cc_start: 0.9445 (tt0) cc_final: 0.9173 (tt0) REVERT: B4 109 ARG cc_start: 0.9462 (tmt170) cc_final: 0.8999 (tpt90) REVERT: B4 136 MET cc_start: 0.9062 (mtp) cc_final: 0.8446 (mtp) REVERT: B4 137 MET cc_start: 0.9402 (tpt) cc_final: 0.9132 (tpp) REVERT: B4 144 MET cc_start: 0.9320 (ppp) cc_final: 0.8785 (ppp) REVERT: B4 145 HIS cc_start: 0.9303 (t-90) cc_final: 0.8267 (t-90) REVERT: B4 211 TYR cc_start: 0.8433 (t80) cc_final: 0.7971 (t80) REVERT: B4 277 MET cc_start: 0.8826 (tpp) cc_final: 0.8221 (tpp) REVERT: B4 281 THR cc_start: 0.8613 (p) cc_final: 0.8394 (p) REVERT: B4 283 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8647 (mm-30) REVERT: B4 285 GLU cc_start: 0.9447 (tm-30) cc_final: 0.9213 (tm-30) REVERT: B4 380 MET cc_start: 0.8323 (ttt) cc_final: 0.8025 (tpp) REVERT: B4 396 PHE cc_start: 0.9390 (m-10) cc_final: 0.8979 (m-80) REVERT: B4 397 MET cc_start: 0.9046 (mmm) cc_final: 0.8622 (mmm) REVERT: B4 401 LYS cc_start: 0.9513 (tmtt) cc_final: 0.9197 (tptp) REVERT: B4 459 LYS cc_start: 0.8759 (mttt) cc_final: 0.8498 (mmtp) REVERT: B4 466 MET cc_start: 0.9697 (ttp) cc_final: 0.9466 (ttp) REVERT: b4 136 MET cc_start: 0.9207 (mtt) cc_final: 0.8640 (mtt) REVERT: b4 137 MET cc_start: 0.9270 (mmt) cc_final: 0.9009 (mmm) REVERT: b4 151 LEU cc_start: 0.8814 (pp) cc_final: 0.8600 (pp) REVERT: b4 152 PHE cc_start: 0.7867 (m-80) cc_final: 0.7122 (m-80) REVERT: b4 246 ARG cc_start: 0.8421 (mmm-85) cc_final: 0.7990 (mmm-85) REVERT: b4 255 MET cc_start: 0.9777 (ptp) cc_final: 0.9266 (pmm) REVERT: b4 258 MET cc_start: 0.9396 (tpp) cc_final: 0.9173 (tpp) REVERT: b4 271 SER cc_start: 0.9028 (p) cc_final: 0.8612 (p) REVERT: b4 289 GLN cc_start: 0.8824 (tp-100) cc_final: 0.8589 (tp-100) REVERT: b4 340 ASN cc_start: 0.8995 (m-40) cc_final: 0.8666 (m-40) REVERT: b4 397 MET cc_start: 0.8950 (mmp) cc_final: 0.8747 (mmm) REVERT: b4 410 GLN cc_start: 0.8555 (tm-30) cc_final: 0.8250 (tm-30) REVERT: b4 453 MET cc_start: 0.8139 (ttm) cc_final: 0.7730 (ttm) REVERT: b4 489 ILE cc_start: 0.9579 (mm) cc_final: 0.9271 (mm) REVERT: f5 4 PHE cc_start: 0.7097 (t80) cc_final: 0.6729 (t80) REVERT: W5 34 GLU cc_start: 0.8605 (pm20) cc_final: 0.8136 (pm20) REVERT: W5 59 ARG cc_start: 0.8895 (mmm-85) cc_final: 0.8565 (mmm-85) REVERT: w5 11 ARG cc_start: 0.9590 (ttm-80) cc_final: 0.9253 (ttm110) REVERT: w5 51 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8980 (tm-30) REVERT: U5 74 GLN cc_start: 0.8880 (pm20) cc_final: 0.8535 (pt0) REVERT: B5 31 PHE cc_start: 0.9467 (t80) cc_final: 0.9178 (t80) REVERT: B5 67 ASN cc_start: 0.9262 (t0) cc_final: 0.8770 (t0) REVERT: B5 78 GLN cc_start: 0.9219 (mm-40) cc_final: 0.8627 (mm-40) REVERT: B5 136 MET cc_start: 0.9154 (mtt) cc_final: 0.8916 (mtt) REVERT: B5 209 ASP cc_start: 0.8928 (p0) cc_final: 0.8714 (p0) REVERT: B5 211 TYR cc_start: 0.8825 (t80) cc_final: 0.8158 (t80) REVERT: B5 238 GLU cc_start: 0.9052 (tm-30) cc_final: 0.8450 (tm-30) REVERT: B5 340 ASN cc_start: 0.9491 (m-40) cc_final: 0.9244 (m-40) REVERT: B5 351 TYR cc_start: 0.9124 (t80) cc_final: 0.8783 (t80) REVERT: B5 399 ARG cc_start: 0.9274 (mmp80) cc_final: 0.8987 (mmp80) REVERT: B5 453 MET cc_start: 0.8212 (tmm) cc_final: 0.7894 (tmm) REVERT: B5 463 GLU cc_start: 0.9628 (pp20) cc_final: 0.8909 (pp20) REVERT: B5 466 MET cc_start: 0.9105 (ptm) cc_final: 0.8856 (ppp) REVERT: B5 467 LEU cc_start: 0.9773 (mt) cc_final: 0.9210 (mt) REVERT: B5 495 ARG cc_start: 0.9510 (ttm110) cc_final: 0.9296 (ttm110) REVERT: b5 25 HIS cc_start: 0.8916 (m90) cc_final: 0.8609 (m90) REVERT: b5 36 ARG cc_start: 0.9273 (ptp-170) cc_final: 0.8549 (ptp90) REVERT: b5 45 VAL cc_start: 0.9377 (m) cc_final: 0.9098 (m) REVERT: b5 75 GLN cc_start: 0.8711 (tp40) cc_final: 0.8483 (tp40) REVERT: b5 112 GLU cc_start: 0.9502 (mm-30) cc_final: 0.9155 (mm-30) REVERT: b5 122 ASP cc_start: 0.8789 (m-30) cc_final: 0.8525 (m-30) REVERT: b5 131 LYS cc_start: 0.9313 (mppt) cc_final: 0.8812 (tptp) REVERT: b5 136 MET cc_start: 0.9314 (mtp) cc_final: 0.8778 (mtp) REVERT: b5 150 GLU cc_start: 0.8517 (pm20) cc_final: 0.7229 (pm20) REVERT: b5 249 ASN cc_start: 0.9420 (p0) cc_final: 0.9179 (p0) REVERT: b5 366 LEU cc_start: 0.9171 (mm) cc_final: 0.8856 (mm) REVERT: b5 453 MET cc_start: 0.8579 (ptm) cc_final: 0.8335 (ptp) REVERT: b5 499 GLU cc_start: 0.9239 (mt-10) cc_final: 0.8878 (mt-10) REVERT: A0 34 PHE cc_start: 0.8794 (m-10) cc_final: 0.8334 (m-80) REVERT: A0 38 LYS cc_start: 0.9040 (tppt) cc_final: 0.8603 (tppt) REVERT: A0 183 ASP cc_start: 0.8722 (m-30) cc_final: 0.8445 (m-30) REVERT: A0 215 LYS cc_start: 0.9495 (mtmm) cc_final: 0.9290 (mttt) REVERT: A0 267 LEU cc_start: 0.8835 (pt) cc_final: 0.8633 (pt) REVERT: A0 269 ASP cc_start: 0.9130 (t0) cc_final: 0.8893 (t70) REVERT: A0 272 MET cc_start: 0.8959 (tmm) cc_final: 0.8704 (tmm) REVERT: A0 322 GLN cc_start: 0.8658 (pm20) cc_final: 0.8365 (pm20) REVERT: A0 328 LEU cc_start: 0.8874 (mm) cc_final: 0.8546 (mm) REVERT: G0 32 TYR cc_start: 0.8193 (m-10) cc_final: 0.7689 (m-10) REVERT: G0 44 ILE cc_start: 0.9271 (mm) cc_final: 0.8915 (mm) REVERT: G0 50 MET cc_start: 0.8542 (mmp) cc_final: 0.7776 (mmp) REVERT: G0 85 ASN cc_start: 0.8766 (t0) cc_final: 0.8393 (t0) REVERT: G0 96 GLU cc_start: 0.7107 (tt0) cc_final: 0.6739 (tt0) REVERT: G0 113 MET cc_start: 0.9382 (mmp) cc_final: 0.9103 (mmm) REVERT: G0 116 MET cc_start: 0.9599 (mmp) cc_final: 0.9346 (mmp) REVERT: G0 120 GLU cc_start: 0.9595 (tp30) cc_final: 0.9299 (tp30) REVERT: G0 148 ASP cc_start: 0.9316 (p0) cc_final: 0.9051 (p0) REVERT: G0 244 MET cc_start: 0.8960 (tpp) cc_final: 0.8673 (tpp) REVERT: G0 259 GLU cc_start: 0.9336 (tp30) cc_final: 0.9118 (tp30) REVERT: G0 272 MET cc_start: 0.8917 (ppp) cc_final: 0.8282 (ppp) REVERT: G0 327 MET cc_start: 0.8108 (mmp) cc_final: 0.7832 (mmp) REVERT: C0 50 MET cc_start: 0.6501 (mpp) cc_final: 0.5933 (tpt) REVERT: C0 97 ASP cc_start: 0.9530 (p0) cc_final: 0.8868 (p0) REVERT: C0 110 ARG cc_start: 0.9419 (mmm-85) cc_final: 0.9033 (mmm-85) REVERT: C0 113 MET cc_start: 0.9470 (ptp) cc_final: 0.9171 (ptp) REVERT: C0 219 ASP cc_start: 0.9087 (m-30) cc_final: 0.8820 (p0) REVERT: C0 242 LYS cc_start: 0.9452 (mmmt) cc_final: 0.9165 (mmmt) REVERT: C0 263 LYS cc_start: 0.8811 (ttmt) cc_final: 0.8494 (ttmt) REVERT: C0 270 ASN cc_start: 0.9188 (m-40) cc_final: 0.8962 (m-40) REVERT: C0 272 MET cc_start: 0.9051 (ttm) cc_final: 0.8639 (ttm) REVERT: C0 292 ASP cc_start: 0.9169 (t0) cc_final: 0.8764 (t0) REVERT: C0 329 LEU cc_start: 0.8637 (tp) cc_final: 0.7403 (tp) REVERT: C0 335 PHE cc_start: 0.8198 (m-10) cc_final: 0.7968 (m-10) REVERT: H0 75 PHE cc_start: 0.9409 (p90) cc_final: 0.9171 (p90) REVERT: H0 76 TYR cc_start: 0.9033 (m-10) cc_final: 0.8810 (m-10) REVERT: H0 77 LYS cc_start: 0.9305 (ptmt) cc_final: 0.8788 (ptmt) REVERT: I0 35 MET cc_start: 0.9060 (ppp) cc_final: 0.8481 (ppp) REVERT: I0 109 ILE cc_start: 0.8899 (mp) cc_final: 0.7974 (tp) REVERT: J0 15 ASN cc_start: 0.8332 (t0) cc_final: 0.8118 (t0) REVERT: J0 35 MET cc_start: 0.8227 (mmm) cc_final: 0.7911 (mmm) REVERT: J0 40 LEU cc_start: 0.9042 (tp) cc_final: 0.8634 (tp) REVERT: J0 62 LEU cc_start: 0.9655 (tp) cc_final: 0.9448 (tp) REVERT: J0 75 PHE cc_start: 0.9759 (p90) cc_final: 0.9157 (p90) REVERT: J0 84 GLU cc_start: 0.9512 (mp0) cc_final: 0.8988 (pm20) REVERT: N0 46 LYS cc_start: 0.9425 (mmmt) cc_final: 0.9170 (tptt) REVERT: N0 50 TRP cc_start: 0.9031 (t60) cc_final: 0.8301 (t60) REVERT: N0 76 TYR cc_start: 0.8583 (m-80) cc_final: 0.8236 (m-80) REVERT: N0 81 PHE cc_start: 0.9525 (m-80) cc_final: 0.9165 (m-80) REVERT: A1 26 LEU cc_start: 0.9484 (mp) cc_final: 0.9173 (tt) REVERT: A1 30 GLU cc_start: 0.9336 (mp0) cc_final: 0.9078 (pm20) REVERT: A1 34 PHE cc_start: 0.8719 (m-80) cc_final: 0.7918 (m-80) REVERT: A1 136 LEU cc_start: 0.9708 (tp) cc_final: 0.9447 (tt) REVERT: A1 154 MET cc_start: 0.9472 (mmt) cc_final: 0.9107 (mmt) REVERT: A1 336 VAL cc_start: 0.9272 (t) cc_final: 0.8919 (m) REVERT: G1 32 TYR cc_start: 0.9100 (m-80) cc_final: 0.8858 (m-80) REVERT: G1 61 GLU cc_start: 0.9079 (pm20) cc_final: 0.8478 (pm20) REVERT: G1 64 ARG cc_start: 0.7510 (mpt90) cc_final: 0.7205 (mmt90) REVERT: G1 106 TYR cc_start: 0.9226 (t80) cc_final: 0.8988 (t80) REVERT: G1 116 MET cc_start: 0.9462 (mmp) cc_final: 0.8947 (mmm) REVERT: G1 120 GLU cc_start: 0.9261 (tp30) cc_final: 0.8524 (tp30) REVERT: G1 142 MET cc_start: 0.7647 (pmm) cc_final: 0.6531 (pmm) REVERT: G1 216 GLU cc_start: 0.9332 (pm20) cc_final: 0.9124 (pm20) REVERT: G1 290 ASP cc_start: 0.8327 (t0) cc_final: 0.7928 (t0) REVERT: G1 292 ASP cc_start: 0.9115 (t0) cc_final: 0.8742 (t0) REVERT: C1 3 MET cc_start: 0.5787 (ttp) cc_final: 0.5575 (ttp) REVERT: C1 34 PHE cc_start: 0.7580 (m-80) cc_final: 0.7148 (m-80) REVERT: C1 50 MET cc_start: 0.7852 (pmm) cc_final: 0.6926 (tpt) REVERT: C1 113 MET cc_start: 0.9151 (ptp) cc_final: 0.8859 (tpp) REVERT: C1 128 GLU cc_start: 0.8699 (tm-30) cc_final: 0.8369 (tm-30) REVERT: C1 139 LYS cc_start: 0.8779 (mptt) cc_final: 0.8551 (mmtt) REVERT: C1 154 MET cc_start: 0.9269 (mmt) cc_final: 0.8639 (mmt) REVERT: C1 272 MET cc_start: 0.7874 (ppp) cc_final: 0.7433 (ppp) REVERT: C1 284 THR cc_start: 0.9495 (p) cc_final: 0.9288 (p) REVERT: H1 35 MET cc_start: 0.8895 (mmm) cc_final: 0.8694 (mmm) REVERT: H1 62 LEU cc_start: 0.9614 (tp) cc_final: 0.9166 (tp) REVERT: I1 39 MET cc_start: 0.8457 (ptp) cc_final: 0.7920 (ptm) REVERT: I1 76 TYR cc_start: 0.9321 (m-10) cc_final: 0.8953 (m-80) REVERT: I1 88 TRP cc_start: 0.8945 (m100) cc_final: 0.8547 (m100) REVERT: I1 98 LYS cc_start: 0.9301 (mttt) cc_final: 0.8408 (mttt) REVERT: J1 5 GLU cc_start: 0.9150 (tt0) cc_final: 0.8926 (tm-30) REVERT: J1 10 TYR cc_start: 0.8373 (t80) cc_final: 0.7815 (t80) REVERT: J1 62 LEU cc_start: 0.9373 (tp) cc_final: 0.9070 (tp) REVERT: N1 35 MET cc_start: 0.9651 (mpp) cc_final: 0.9393 (mpp) REVERT: N1 41 ASP cc_start: 0.7920 (t0) cc_final: 0.7453 (t0) REVERT: N1 50 TRP cc_start: 0.8946 (t60) cc_final: 0.8174 (t60) REVERT: N1 67 ASP cc_start: 0.9455 (p0) cc_final: 0.9241 (p0) REVERT: N1 76 TYR cc_start: 0.9432 (m-80) cc_final: 0.8979 (m-80) REVERT: A2 129 MET cc_start: 0.9473 (tmm) cc_final: 0.9171 (tmm) REVERT: A2 142 MET cc_start: 0.4374 (tpt) cc_final: 0.4080 (tpt) REVERT: A2 212 LYS cc_start: 0.9339 (mptt) cc_final: 0.9069 (mmtm) REVERT: A2 320 MET cc_start: 0.8881 (tpt) cc_final: 0.8535 (tpt) REVERT: G2 32 TYR cc_start: 0.7867 (m-10) cc_final: 0.7483 (m-10) REVERT: G2 34 PHE cc_start: 0.7458 (m-10) cc_final: 0.7160 (m-10) REVERT: G2 52 LEU cc_start: 0.8241 (pp) cc_final: 0.7900 (pp) REVERT: G2 64 ARG cc_start: 0.8822 (mpp80) cc_final: 0.8496 (ptp90) REVERT: G2 96 GLU cc_start: 0.8963 (pt0) cc_final: 0.8404 (pp20) REVERT: G2 112 ILE cc_start: 0.9476 (pt) cc_final: 0.9238 (pt) REVERT: G2 113 MET cc_start: 0.9337 (mpp) cc_final: 0.9124 (mmt) REVERT: G2 129 MET cc_start: 0.8929 (tpp) cc_final: 0.8277 (tpp) REVERT: G2 130 GLN cc_start: 0.9169 (tt0) cc_final: 0.8935 (tt0) REVERT: G2 154 MET cc_start: 0.8607 (mtp) cc_final: 0.8227 (mtp) REVERT: G2 216 GLU cc_start: 0.9241 (mp0) cc_final: 0.8948 (mp0) REVERT: G2 265 ASN cc_start: 0.9302 (p0) cc_final: 0.8855 (p0) REVERT: G2 320 MET cc_start: 0.9156 (mmm) cc_final: 0.8715 (tpt) REVERT: C2 32 TYR cc_start: 0.8593 (m-80) cc_final: 0.8286 (m-80) REVERT: C2 34 PHE cc_start: 0.8280 (m-80) cc_final: 0.7982 (m-80) REVERT: C2 92 ARG cc_start: 0.8692 (tmm-80) cc_final: 0.8227 (tpt-90) REVERT: C2 244 MET cc_start: 0.8733 (tpt) cc_final: 0.8448 (tmm) REVERT: C2 269 ASP cc_start: 0.9292 (p0) cc_final: 0.9072 (p0) REVERT: C2 272 MET cc_start: 0.8554 (tmm) cc_final: 0.8321 (tmm) REVERT: I2 62 LEU cc_start: 0.9355 (pp) cc_final: 0.9118 (pp) REVERT: I2 76 TYR cc_start: 0.8726 (m-80) cc_final: 0.8297 (m-80) REVERT: I2 84 GLU cc_start: 0.9427 (mp0) cc_final: 0.8996 (mp0) REVERT: J2 35 MET cc_start: 0.9002 (mpp) cc_final: 0.8755 (mpp) REVERT: J2 75 PHE cc_start: 0.9681 (p90) cc_final: 0.9300 (p90) REVERT: J2 83 TYR cc_start: 0.8930 (t80) cc_final: 0.8699 (t80) REVERT: N2 41 ASP cc_start: 0.8780 (m-30) cc_final: 0.8512 (m-30) REVERT: N2 76 TYR cc_start: 0.9140 (m-80) cc_final: 0.8877 (m-80) REVERT: N2 102 PHE cc_start: 0.9189 (m-80) cc_final: 0.8522 (m-80) REVERT: A3 28 PHE cc_start: 0.9210 (m-80) cc_final: 0.8838 (m-80) REVERT: A3 32 TYR cc_start: 0.8845 (m-80) cc_final: 0.8643 (m-80) REVERT: A3 113 MET cc_start: 0.9245 (ppp) cc_final: 0.8957 (ppp) REVERT: A3 116 MET cc_start: 0.9018 (ptp) cc_final: 0.8523 (ptt) REVERT: A3 119 GLU cc_start: 0.9371 (OUTLIER) cc_final: 0.9168 (mp0) REVERT: A3 308 TRP cc_start: 0.8702 (p90) cc_final: 0.8212 (p90) REVERT: A3 333 ASP cc_start: 0.9372 (p0) cc_final: 0.9171 (p0) REVERT: G3 3 MET cc_start: 0.8688 (ppp) cc_final: 0.7966 (ppp) REVERT: G3 14 GLU cc_start: 0.8472 (tm-30) cc_final: 0.8148 (tm-30) REVERT: G3 116 MET cc_start: 0.9527 (mmp) cc_final: 0.9183 (mmm) REVERT: G3 129 MET cc_start: 0.9534 (tmm) cc_final: 0.9278 (tmm) REVERT: G3 154 MET cc_start: 0.8737 (mmp) cc_final: 0.8496 (mmm) REVERT: G3 299 ASN cc_start: 0.7333 (OUTLIER) cc_final: 0.7067 (p0) REVERT: G3 308 TRP cc_start: 0.9444 (p90) cc_final: 0.8912 (p90) REVERT: G3 325 PRO cc_start: 0.9129 (Cg_endo) cc_final: 0.8799 (Cg_exo) REVERT: C3 47 LEU cc_start: 0.9292 (mt) cc_final: 0.8886 (mp) REVERT: C3 50 MET cc_start: 0.2203 (ttp) cc_final: 0.0861 (tpt) REVERT: C3 95 ASP cc_start: 0.7748 (p0) cc_final: 0.7176 (p0) REVERT: C3 113 MET cc_start: 0.9007 (tmm) cc_final: 0.8371 (tmm) REVERT: C3 117 ARG cc_start: 0.8897 (ptt-90) cc_final: 0.8104 (ptt90) REVERT: C3 200 PHE cc_start: 0.8097 (t80) cc_final: 0.7564 (t80) REVERT: C3 241 TYR cc_start: 0.8643 (m-80) cc_final: 0.8352 (m-10) REVERT: C3 272 MET cc_start: 0.8409 (ppp) cc_final: 0.8073 (ppp) REVERT: C3 284 THR cc_start: 0.8901 (p) cc_final: 0.8289 (p) REVERT: C3 292 ASP cc_start: 0.9461 (t0) cc_final: 0.8971 (t0) REVERT: C3 320 MET cc_start: 0.9093 (tpp) cc_final: 0.8876 (tpt) REVERT: I3 75 PHE cc_start: 0.9305 (p90) cc_final: 0.8674 (p90) REVERT: I3 76 TYR cc_start: 0.8915 (m-10) cc_final: 0.8628 (m-10) REVERT: J3 15 ASN cc_start: 0.8447 (t0) cc_final: 0.8097 (t0) REVERT: J3 31 LYS cc_start: 0.9059 (tptp) cc_final: 0.8806 (tptp) REVERT: J3 48 VAL cc_start: 0.9323 (t) cc_final: 0.8994 (t) REVERT: J3 75 PHE cc_start: 0.9641 (p90) cc_final: 0.9395 (p90) REVERT: J3 102 PHE cc_start: 0.8992 (m-80) cc_final: 0.8560 (m-80) REVERT: N3 20 HIS cc_start: 0.9229 (m90) cc_final: 0.8903 (m90) REVERT: N3 28 LEU cc_start: 0.9146 (mt) cc_final: 0.8589 (tp) REVERT: N3 35 MET cc_start: 0.9361 (mpp) cc_final: 0.9024 (mpp) REVERT: N3 45 ARG cc_start: 0.8582 (mmt90) cc_final: 0.7970 (ppt170) REVERT: N3 90 GLU cc_start: 0.9542 (tp30) cc_final: 0.9261 (tp30) REVERT: A4 43 GLN cc_start: 0.9227 (pm20) cc_final: 0.8941 (pp30) REVERT: A4 53 TYR cc_start: 0.8200 (m-80) cc_final: 0.7941 (m-80) REVERT: A4 113 MET cc_start: 0.9708 (mmp) cc_final: 0.9480 (mmm) REVERT: A4 129 MET cc_start: 0.9557 (tpp) cc_final: 0.9247 (tpp) REVERT: A4 267 LEU cc_start: 0.9485 (mm) cc_final: 0.9025 (pp) REVERT: A4 339 GLN cc_start: 0.9139 (mm-40) cc_final: 0.8693 (mm-40) REVERT: G4 50 MET cc_start: 0.5944 (mmt) cc_final: 0.5253 (mmm) REVERT: G4 106 TYR cc_start: 0.9289 (t80) cc_final: 0.8842 (t80) REVERT: G4 112 ILE cc_start: 0.9641 (mm) cc_final: 0.9430 (mm) REVERT: G4 116 MET cc_start: 0.9470 (mmp) cc_final: 0.9227 (mmp) REVERT: G4 128 GLU cc_start: 0.9158 (mm-30) cc_final: 0.8831 (tp30) REVERT: G4 137 LYS cc_start: 0.9721 (tmtt) cc_final: 0.9513 (tptm) REVERT: G4 215 LYS cc_start: 0.9588 (mtmm) cc_final: 0.9085 (pttm) REVERT: G4 234 ASP cc_start: 0.7723 (t0) cc_final: 0.7479 (t0) REVERT: G4 262 VAL cc_start: 0.9437 (p) cc_final: 0.9236 (m) REVERT: G4 320 MET cc_start: 0.8685 (mmm) cc_final: 0.7736 (mmm) REVERT: C4 22 LEU cc_start: 0.8766 (tt) cc_final: 0.8506 (tp) REVERT: C4 34 PHE cc_start: 0.8186 (m-10) cc_final: 0.7699 (m-10) REVERT: C4 106 TYR cc_start: 0.9127 (t80) cc_final: 0.8884 (t80) REVERT: C4 108 ARG cc_start: 0.9340 (ptm160) cc_final: 0.9022 (ptp-170) REVERT: C4 113 MET cc_start: 0.9689 (mmp) cc_final: 0.9385 (mmm) REVERT: C4 233 LYS cc_start: 0.8367 (pttm) cc_final: 0.8112 (pttm) REVERT: C4 292 ASP cc_start: 0.9551 (t0) cc_final: 0.9002 (t0) REVERT: C4 306 LYS cc_start: 0.8538 (ttmt) cc_final: 0.7739 (ttmt) REVERT: H4 85 ASP cc_start: 0.8848 (t0) cc_final: 0.8270 (t0) REVERT: I4 39 MET cc_start: 0.9126 (pmm) cc_final: 0.8693 (pmm) REVERT: I4 40 LEU cc_start: 0.8763 (tp) cc_final: 0.8409 (tp) REVERT: I4 84 GLU cc_start: 0.9543 (mp0) cc_final: 0.9321 (mp0) REVERT: J4 4 LYS cc_start: 0.8950 (tppt) cc_final: 0.8511 (tppt) REVERT: J4 61 ILE cc_start: 0.9657 (mm) cc_final: 0.9224 (tp) REVERT: J4 84 GLU cc_start: 0.9205 (pm20) cc_final: 0.8931 (pm20) REVERT: N4 38 LEU cc_start: 0.9691 (mp) cc_final: 0.9489 (mp) REVERT: N4 39 MET cc_start: 0.9448 (ptp) cc_final: 0.9242 (ptt) REVERT: N4 75 PHE cc_start: 0.9131 (p90) cc_final: 0.8921 (p90) REVERT: N4 76 TYR cc_start: 0.8368 (m-80) cc_final: 0.7894 (m-80) outliers start: 16 outliers final: 3 residues processed: 3135 average time/residue: 0.9972 time to fit residues: 5399.5174 Evaluate side-chains 2568 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2562 time to evaluate : 9.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 1325 optimal weight: 1.9990 chunk 1008 optimal weight: 4.9990 chunk 696 optimal weight: 20.0000 chunk 148 optimal weight: 3.9990 chunk 640 optimal weight: 20.0000 chunk 901 optimal weight: 0.0070 chunk 1346 optimal weight: 20.0000 chunk 1425 optimal weight: 20.0000 chunk 703 optimal weight: 0.9980 chunk 1276 optimal weight: 9.9990 chunk 384 optimal weight: 30.0000 overall best weight: 2.4004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: W 27 GLN W 58 GLN ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 407 GLN ** b 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 77 HIS ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 372 GLN b 390 ASN ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 217 GLN ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 67 ASN b1 148 ASN ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 410 GLN ** 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** w2 15 HIS w2 53 GLN ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 90 HIS b2 270 GLN b2 407 GLN ** W3 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 145 HIS ** B3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 444 ASN b3 57 ASN b3 148 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 462 GLN ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 78 GLN ** B4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 265 GLN ** b4 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 77 HIS ** b5 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 342 GLN C0 15 GLN ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1 9 HIS ** J1 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2 256 GLN ** G2 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C2 114 GLN ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 161 ASN G3 322 GLN ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3 15 ASN J3 9 HIS ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 85 ASN ** C4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.1941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.082 120983 Z= 0.191 Angle : 0.661 14.853 163895 Z= 0.336 Chirality : 0.044 0.897 17781 Planarity : 0.005 0.117 21595 Dihedral : 5.303 72.005 16731 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 20.36 Ramachandran Plot: Outliers : 0.31 % Allowed : 9.87 % Favored : 89.82 % Rotamer: Outliers : 0.11 % Allowed : 3.66 % Favored : 96.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.19 % 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: -1.08 (0.07), residues: 15056 helix: 0.94 (0.08), residues: 4717 sheet: -0.79 (0.10), residues: 2723 loop : -1.80 (0.07), residues: 7616 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRPA2 170 HIS 0.009 0.001 HIS B 332 PHE 0.046 0.002 PHEU2 39 TYR 0.023 0.001 TYR B 211 ARG 0.017 0.000 ARG b 452 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3197 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 3187 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: W 16 ASP cc_start: 0.9289 (p0) cc_final: 0.9007 (p0) REVERT: W 18 MET cc_start: 0.9598 (mmp) cc_final: 0.9233 (mmm) REVERT: W 28 LYS cc_start: 0.8889 (tppt) cc_final: 0.8628 (tppt) REVERT: W 34 GLU cc_start: 0.9134 (tp30) cc_final: 0.8662 (tp30) REVERT: W 45 LYS cc_start: 0.9297 (mttm) cc_final: 0.9058 (mmtp) REVERT: W 49 GLU cc_start: 0.9265 (pt0) cc_final: 0.8939 (pt0) REVERT: W 67 TYR cc_start: 0.9134 (p90) cc_final: 0.8600 (p90) REVERT: w 3 ARG cc_start: 0.9668 (mmp80) cc_final: 0.9264 (mmp80) REVERT: w 16 ASP cc_start: 0.9513 (m-30) cc_final: 0.9239 (m-30) REVERT: w 34 GLU cc_start: 0.9340 (pt0) cc_final: 0.8999 (pt0) REVERT: w 47 ILE cc_start: 0.9553 (mm) cc_final: 0.9191 (mm) REVERT: w 51 GLU cc_start: 0.9182 (mt-10) cc_final: 0.8956 (mt-10) REVERT: w 56 MET cc_start: 0.8830 (ppp) cc_final: 0.8620 (ppp) REVERT: w 66 PHE cc_start: 0.9464 (m-80) cc_final: 0.9185 (m-80) REVERT: U 70 PHE cc_start: 0.8252 (m-10) cc_final: 0.7980 (m-10) REVERT: U 83 TRP cc_start: 0.8663 (m100) cc_final: 0.8377 (m100) REVERT: B 67 ASN cc_start: 0.9160 (t0) cc_final: 0.8793 (t0) REVERT: B 76 LEU cc_start: 0.9599 (mp) cc_final: 0.9144 (mp) REVERT: B 79 ASP cc_start: 0.8426 (m-30) cc_final: 0.8188 (m-30) REVERT: B 80 HIS cc_start: 0.9213 (m90) cc_final: 0.8585 (m90) REVERT: B 140 GLU cc_start: 0.8734 (pt0) cc_final: 0.8516 (pt0) REVERT: B 224 ARG cc_start: 0.8349 (ttp-170) cc_final: 0.7680 (ttm170) REVERT: B 268 GLN cc_start: 0.9529 (tp40) cc_final: 0.9226 (tp-100) REVERT: B 269 LEU cc_start: 0.9525 (tt) cc_final: 0.9083 (tt) REVERT: B 273 ILE cc_start: 0.9658 (mm) cc_final: 0.9359 (mm) REVERT: B 277 MET cc_start: 0.9443 (tpt) cc_final: 0.8623 (tpp) REVERT: B 366 LEU cc_start: 0.9137 (mm) cc_final: 0.8904 (mm) REVERT: B 410 GLN cc_start: 0.9358 (mt0) cc_final: 0.9047 (mt0) REVERT: B 433 PHE cc_start: 0.9054 (m-80) cc_final: 0.8764 (m-80) REVERT: B 484 ASP cc_start: 0.9021 (m-30) cc_final: 0.8733 (m-30) REVERT: b 67 ASN cc_start: 0.9229 (t0) cc_final: 0.8555 (t0) REVERT: b 75 GLN cc_start: 0.8795 (tp-100) cc_final: 0.8017 (tm-30) REVERT: b 76 LEU cc_start: 0.9330 (mp) cc_final: 0.8858 (mp) REVERT: b 79 ASP cc_start: 0.8158 (m-30) cc_final: 0.6890 (m-30) REVERT: b 91 ARG cc_start: 0.8848 (mmp80) cc_final: 0.8613 (mmm160) REVERT: b 96 TYR cc_start: 0.8713 (t80) cc_final: 0.8420 (t80) REVERT: b 105 ARG cc_start: 0.9410 (ptp-170) cc_final: 0.9157 (ptp90) REVERT: b 136 MET cc_start: 0.9330 (mpp) cc_final: 0.8594 (mpp) REVERT: b 137 MET cc_start: 0.9551 (mmm) cc_final: 0.9214 (mmm) REVERT: b 144 MET cc_start: 0.9432 (tpp) cc_final: 0.9212 (tpp) REVERT: b 215 MET cc_start: 0.9058 (mpp) cc_final: 0.8673 (mpp) REVERT: b 277 MET cc_start: 0.8956 (ppp) cc_final: 0.8604 (ppp) REVERT: b 323 VAL cc_start: 0.9477 (t) cc_final: 0.9201 (m) REVERT: b 360 ARG cc_start: 0.9030 (mtm-85) cc_final: 0.8805 (mtm-85) REVERT: b 459 LYS cc_start: 0.9435 (mptt) cc_final: 0.9119 (mmtm) REVERT: b 461 VAL cc_start: 0.9591 (t) cc_final: 0.9296 (p) REVERT: b 462 GLN cc_start: 0.9477 (mt0) cc_final: 0.9109 (mt0) REVERT: b 463 GLU cc_start: 0.9290 (pt0) cc_final: 0.9030 (pt0) REVERT: b 476 GLU cc_start: 0.9597 (tm-30) cc_final: 0.9096 (tm-30) REVERT: b 477 LYS cc_start: 0.9630 (ptpp) cc_final: 0.9334 (ptpp) REVERT: f1 65 LEU cc_start: 0.9395 (tp) cc_final: 0.9130 (tp) REVERT: W1 18 MET cc_start: 0.9429 (tpp) cc_final: 0.9031 (tpp) REVERT: W1 45 LYS cc_start: 0.9429 (mtmm) cc_final: 0.9092 (mttm) REVERT: W1 61 ARG cc_start: 0.8903 (mtp85) cc_final: 0.8570 (ttm110) REVERT: w1 28 LYS cc_start: 0.9472 (tppt) cc_final: 0.8860 (tppt) REVERT: w1 29 ASP cc_start: 0.9131 (m-30) cc_final: 0.8916 (m-30) REVERT: w1 32 ARG cc_start: 0.8339 (ttm-80) cc_final: 0.8059 (ttm-80) REVERT: U1 6 HIS cc_start: 0.9368 (m-70) cc_final: 0.8915 (m170) REVERT: U1 70 PHE cc_start: 0.8913 (m-80) cc_final: 0.8699 (m-80) REVERT: U1 92 MET cc_start: 0.8749 (ppp) cc_final: 0.8477 (ppp) REVERT: U1 111 ASP cc_start: 0.9291 (m-30) cc_final: 0.9052 (m-30) REVERT: U1 134 MET cc_start: 0.5887 (mpp) cc_final: 0.5561 (mpp) REVERT: B1 63 LEU cc_start: 0.9649 (mt) cc_final: 0.9428 (mt) REVERT: B1 105 ARG cc_start: 0.9159 (ptp-170) cc_final: 0.8841 (ptp-170) REVERT: B1 122 ASP cc_start: 0.8333 (m-30) cc_final: 0.8061 (m-30) REVERT: B1 131 LYS cc_start: 0.9082 (mmpt) cc_final: 0.8723 (mmmt) REVERT: B1 144 MET cc_start: 0.9215 (tpp) cc_final: 0.9012 (tpp) REVERT: B1 145 HIS cc_start: 0.9439 (t-90) cc_final: 0.9082 (t-90) REVERT: B1 215 MET cc_start: 0.8681 (mpp) cc_final: 0.8225 (mpp) REVERT: B1 255 MET cc_start: 0.9253 (mtm) cc_final: 0.8797 (mtm) REVERT: B1 258 MET cc_start: 0.8992 (ppp) cc_final: 0.8766 (ppp) REVERT: B1 268 GLN cc_start: 0.9428 (tp-100) cc_final: 0.8759 (tp-100) REVERT: B1 349 ASN cc_start: 0.8829 (p0) cc_final: 0.8199 (p0) REVERT: B1 397 MET cc_start: 0.9345 (mmm) cc_final: 0.9046 (mmm) REVERT: B1 453 MET cc_start: 0.8460 (ppp) cc_final: 0.8168 (tmm) REVERT: B1 466 MET cc_start: 0.9672 (ttp) cc_final: 0.9257 (ttt) REVERT: B1 478 GLU cc_start: 0.9414 (mm-30) cc_final: 0.9118 (mm-30) REVERT: B1 499 GLU cc_start: 0.9497 (tm-30) cc_final: 0.9285 (tm-30) REVERT: b1 80 HIS cc_start: 0.8780 (m90) cc_final: 0.7950 (m90) REVERT: b1 187 ARG cc_start: 0.8286 (tpp80) cc_final: 0.8083 (tpp80) REVERT: b1 194 GLN cc_start: 0.8803 (tp40) cc_final: 0.8484 (tp40) REVERT: b1 204 TYR cc_start: 0.9242 (m-80) cc_final: 0.8842 (m-80) REVERT: b1 238 GLU cc_start: 0.9050 (tm-30) cc_final: 0.8524 (tm-30) REVERT: b1 241 GLU cc_start: 0.8185 (pp20) cc_final: 0.7743 (pp20) REVERT: b1 251 PHE cc_start: 0.9745 (m-80) cc_final: 0.9459 (m-80) REVERT: b1 257 GLN cc_start: 0.9481 (mm-40) cc_final: 0.9156 (mp10) REVERT: b1 269 LEU cc_start: 0.9423 (tt) cc_final: 0.9072 (tt) REVERT: b1 270 GLN cc_start: 0.9569 (mt0) cc_final: 0.9134 (mt0) REVERT: b1 273 ILE cc_start: 0.9621 (mm) cc_final: 0.9401 (mm) REVERT: b1 277 MET cc_start: 0.8295 (ppp) cc_final: 0.7911 (ppp) REVERT: b1 286 LEU cc_start: 0.9018 (tp) cc_final: 0.8798 (tp) REVERT: b1 359 LEU cc_start: 0.9399 (mp) cc_final: 0.9059 (mp) REVERT: b1 410 GLN cc_start: 0.9319 (mp-120) cc_final: 0.8941 (mp10) REVERT: f2 16 ASP cc_start: 0.8860 (t70) cc_final: 0.8655 (t0) REVERT: f2 72 VAL cc_start: 0.9522 (m) cc_final: 0.9321 (p) REVERT: f2 75 LEU cc_start: 0.9204 (mt) cc_final: 0.8921 (mt) REVERT: W2 34 GLU cc_start: 0.9168 (mm-30) cc_final: 0.8957 (mm-30) REVERT: W2 47 ILE cc_start: 0.9568 (mm) cc_final: 0.9290 (mm) REVERT: W2 51 GLU cc_start: 0.9656 (pt0) cc_final: 0.9194 (pt0) REVERT: U2 134 MET cc_start: 0.7528 (pmm) cc_final: 0.7081 (pmm) REVERT: B2 116 LYS cc_start: 0.9478 (ptmm) cc_final: 0.9176 (pptt) REVERT: B2 136 MET cc_start: 0.9279 (ptp) cc_final: 0.8939 (ptp) REVERT: B2 137 MET cc_start: 0.9072 (mmm) cc_final: 0.8730 (mmt) REVERT: B2 144 MET cc_start: 0.9701 (tpp) cc_final: 0.9270 (tpp) REVERT: B2 204 TYR cc_start: 0.8713 (m-80) cc_final: 0.8430 (m-80) REVERT: B2 268 GLN cc_start: 0.9581 (tp-100) cc_final: 0.9171 (tp40) REVERT: B2 277 MET cc_start: 0.9512 (ptm) cc_final: 0.9305 (ptm) REVERT: B2 285 GLU cc_start: 0.8732 (tp30) cc_final: 0.8285 (tp30) REVERT: B2 329 LYS cc_start: 0.9177 (pttm) cc_final: 0.8754 (pttp) REVERT: B2 380 MET cc_start: 0.9044 (mtm) cc_final: 0.8524 (mtt) REVERT: B2 393 TRP cc_start: 0.9459 (t60) cc_final: 0.9139 (t60) REVERT: B2 411 MET cc_start: 0.8865 (pmm) cc_final: 0.8580 (pmm) REVERT: B2 414 CYS cc_start: 0.9207 (m) cc_final: 0.8967 (m) REVERT: B2 466 MET cc_start: 0.9133 (ptm) cc_final: 0.8921 (ptm) REVERT: b2 31 PHE cc_start: 0.9060 (t80) cc_final: 0.8708 (t80) REVERT: b2 52 ASN cc_start: 0.8216 (t0) cc_final: 0.7599 (t0) REVERT: b2 93 SER cc_start: 0.8798 (m) cc_final: 0.8394 (p) REVERT: b2 136 MET cc_start: 0.9484 (mtp) cc_final: 0.9074 (mtp) REVERT: b2 137 MET cc_start: 0.9289 (mmp) cc_final: 0.8885 (mmm) REVERT: b2 150 GLU cc_start: 0.8543 (pm20) cc_final: 0.7477 (pm20) REVERT: b2 169 PHE cc_start: 0.8810 (m-80) cc_final: 0.8444 (m-80) REVERT: b2 233 PHE cc_start: 0.9167 (t80) cc_final: 0.8958 (t80) REVERT: b2 255 MET cc_start: 0.9497 (pmm) cc_final: 0.9275 (pmm) REVERT: b2 260 MET cc_start: 0.9623 (mmt) cc_final: 0.9406 (mmp) REVERT: b2 265 GLN cc_start: 0.8802 (pp30) cc_final: 0.8567 (pp30) REVERT: b2 268 GLN cc_start: 0.9793 (tp40) cc_final: 0.9234 (tm-30) REVERT: b2 349 ASN cc_start: 0.9127 (p0) cc_final: 0.8694 (p0) REVERT: b2 355 GLU cc_start: 0.9369 (mt-10) cc_final: 0.9161 (mt-10) REVERT: b2 380 MET cc_start: 0.6643 (mmm) cc_final: 0.6443 (mmm) REVERT: b2 397 MET cc_start: 0.8952 (mmp) cc_final: 0.8396 (mmm) REVERT: b2 416 LEU cc_start: 0.9785 (tt) cc_final: 0.9530 (pp) REVERT: b2 442 TRP cc_start: 0.9069 (m100) cc_final: 0.8555 (m100) REVERT: b2 453 MET cc_start: 0.8958 (ptp) cc_final: 0.8611 (ptt) REVERT: f3 7 LEU cc_start: 0.9225 (tp) cc_final: 0.8921 (tp) REVERT: W3 27 GLN cc_start: 0.8827 (tp40) cc_final: 0.8435 (tp40) REVERT: W3 51 GLU cc_start: 0.9550 (tt0) cc_final: 0.9108 (tm-30) REVERT: W3 56 MET cc_start: 0.8081 (tmm) cc_final: 0.7486 (tmm) REVERT: W3 59 ARG cc_start: 0.9203 (tpt-90) cc_final: 0.8533 (mmm160) REVERT: w3 18 MET cc_start: 0.9324 (tpp) cc_final: 0.9009 (tpp) REVERT: w3 27 GLN cc_start: 0.8522 (tm-30) cc_final: 0.8265 (tm-30) REVERT: w3 32 ARG cc_start: 0.8103 (mmm-85) cc_final: 0.7551 (mmm-85) REVERT: w3 33 VAL cc_start: 0.9160 (t) cc_final: 0.8883 (t) REVERT: w3 67 TYR cc_start: 0.8729 (p90) cc_final: 0.8397 (p90) REVERT: U3 70 PHE cc_start: 0.8143 (m-80) cc_final: 0.7771 (m-10) REVERT: U3 92 MET cc_start: 0.8035 (ppp) cc_final: 0.7594 (ppp) REVERT: B3 208 GLU cc_start: 0.8349 (pt0) cc_final: 0.6718 (pt0) REVERT: B3 233 PHE cc_start: 0.8852 (t80) cc_final: 0.8136 (t80) REVERT: B3 258 MET cc_start: 0.9752 (mmm) cc_final: 0.9429 (mmm) REVERT: B3 277 MET cc_start: 0.9289 (tpp) cc_final: 0.9031 (tpp) REVERT: B3 342 GLN cc_start: 0.8530 (mp10) cc_final: 0.8284 (mp10) REVERT: B3 352 SER cc_start: 0.9456 (p) cc_final: 0.9014 (p) REVERT: B3 354 PHE cc_start: 0.9539 (t80) cc_final: 0.8827 (t80) REVERT: B3 356 GLN cc_start: 0.9450 (mm110) cc_final: 0.9136 (mm110) REVERT: B3 477 LYS cc_start: 0.9736 (mmmm) cc_final: 0.9369 (mmmm) REVERT: b3 75 GLN cc_start: 0.9634 (tp40) cc_final: 0.9226 (tp40) REVERT: b3 137 MET cc_start: 0.9289 (mmt) cc_final: 0.8768 (mmm) REVERT: b3 144 MET cc_start: 0.9156 (tmm) cc_final: 0.8844 (tmm) REVERT: b3 215 MET cc_start: 0.3266 (pmm) cc_final: 0.2818 (pmm) REVERT: b3 324 ARG cc_start: 0.9316 (mmm-85) cc_final: 0.8771 (mmm-85) REVERT: b3 325 LEU cc_start: 0.9476 (mt) cc_final: 0.9059 (mt) REVERT: b3 349 ASN cc_start: 0.8945 (p0) cc_final: 0.8402 (p0) REVERT: b3 351 TYR cc_start: 0.9138 (t80) cc_final: 0.8658 (t80) REVERT: b3 355 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9282 (mm-30) REVERT: b3 372 GLN cc_start: 0.9068 (mt0) cc_final: 0.8564 (mt0) REVERT: b3 411 MET cc_start: 0.9528 (mtm) cc_final: 0.9023 (mtt) REVERT: b3 475 TYR cc_start: 0.8510 (m-80) cc_final: 0.8005 (m-80) REVERT: b3 495 ARG cc_start: 0.9285 (ttm-80) cc_final: 0.9030 (tpp80) REVERT: b3 498 MET cc_start: 0.9230 (tmm) cc_final: 0.8936 (tmm) REVERT: W4 18 MET cc_start: 0.9398 (tpp) cc_final: 0.9006 (tpp) REVERT: w4 16 ASP cc_start: 0.9519 (t70) cc_final: 0.9260 (t0) REVERT: w4 18 MET cc_start: 0.9043 (tpp) cc_final: 0.8497 (tpp) REVERT: w4 21 LYS cc_start: 0.9626 (mppt) cc_final: 0.9404 (mmtm) REVERT: w4 34 GLU cc_start: 0.8497 (tm-30) cc_final: 0.8274 (tm-30) REVERT: w4 36 THR cc_start: 0.9188 (t) cc_final: 0.8951 (t) REVERT: w4 44 LYS cc_start: 0.9498 (mtmm) cc_final: 0.9264 (mtmm) REVERT: w4 56 MET cc_start: 0.8994 (mmp) cc_final: 0.8615 (mmm) REVERT: U4 4 MET cc_start: 0.8634 (tmm) cc_final: 0.7470 (tmm) REVERT: U4 66 HIS cc_start: 0.8653 (m-70) cc_final: 0.8278 (m-70) REVERT: U4 111 ASP cc_start: 0.9226 (m-30) cc_final: 0.8321 (t0) REVERT: B4 25 HIS cc_start: 0.8341 (t-90) cc_final: 0.8109 (t-90) REVERT: B4 55 ARG cc_start: 0.9374 (ttm170) cc_final: 0.8910 (mtp-110) REVERT: B4 75 GLN cc_start: 0.8900 (tp-100) cc_final: 0.8319 (tp-100) REVERT: B4 78 GLN cc_start: 0.9450 (tt0) cc_final: 0.9180 (tt0) REVERT: B4 109 ARG cc_start: 0.9461 (tmt170) cc_final: 0.9026 (tpt90) REVERT: B4 115 TRP cc_start: 0.8896 (t-100) cc_final: 0.8581 (t-100) REVERT: B4 136 MET cc_start: 0.9010 (mtp) cc_final: 0.8397 (mtp) REVERT: B4 137 MET cc_start: 0.9397 (tpt) cc_final: 0.9142 (tpp) REVERT: B4 144 MET cc_start: 0.9329 (ppp) cc_final: 0.8768 (ppp) REVERT: B4 145 HIS cc_start: 0.9330 (t-90) cc_final: 0.8263 (t-90) REVERT: B4 176 ARG cc_start: 0.9057 (mmp-170) cc_final: 0.8496 (mmp80) REVERT: B4 211 TYR cc_start: 0.8351 (t80) cc_final: 0.7923 (t80) REVERT: B4 236 VAL cc_start: 0.9536 (t) cc_final: 0.8989 (t) REVERT: B4 255 MET cc_start: 0.9529 (pmm) cc_final: 0.9275 (pmm) REVERT: B4 265 GLN cc_start: 0.8995 (pp30) cc_final: 0.8699 (pp30) REVERT: B4 268 GLN cc_start: 0.9332 (tp40) cc_final: 0.8615 (tm-30) REVERT: B4 277 MET cc_start: 0.8859 (tpp) cc_final: 0.8197 (tpp) REVERT: B4 282 ILE cc_start: 0.8882 (pt) cc_final: 0.8656 (pt) REVERT: B4 283 GLU cc_start: 0.8921 (mm-30) cc_final: 0.8526 (mm-30) REVERT: B4 285 GLU cc_start: 0.9453 (tm-30) cc_final: 0.9241 (tm-30) REVERT: B4 380 MET cc_start: 0.8272 (ttt) cc_final: 0.7945 (tpp) REVERT: B4 396 PHE cc_start: 0.9400 (m-10) cc_final: 0.9020 (m-80) REVERT: B4 397 MET cc_start: 0.9076 (mmm) cc_final: 0.8646 (mmm) REVERT: B4 401 LYS cc_start: 0.9526 (tmtt) cc_final: 0.9223 (tptp) REVERT: B4 466 MET cc_start: 0.9692 (ttp) cc_final: 0.9473 (ttp) REVERT: B4 488 GLU cc_start: 0.9333 (mt-10) cc_final: 0.9057 (mt-10) REVERT: b4 69 TYR cc_start: 0.9651 (m-10) cc_final: 0.9311 (m-80) REVERT: b4 110 GLU cc_start: 0.9132 (mt-10) cc_final: 0.8926 (mt-10) REVERT: b4 136 MET cc_start: 0.9222 (mtt) cc_final: 0.8665 (mtt) REVERT: b4 137 MET cc_start: 0.9302 (mmt) cc_final: 0.8981 (mmm) REVERT: b4 151 LEU cc_start: 0.8739 (pp) cc_final: 0.8517 (pp) REVERT: b4 152 PHE cc_start: 0.7804 (m-80) cc_final: 0.6961 (m-80) REVERT: b4 246 ARG cc_start: 0.8445 (mmm-85) cc_final: 0.7985 (mmm-85) REVERT: b4 251 PHE cc_start: 0.9687 (m-80) cc_final: 0.9242 (m-80) REVERT: b4 255 MET cc_start: 0.9783 (ptp) cc_final: 0.9361 (pmm) REVERT: b4 258 MET cc_start: 0.9368 (tpp) cc_final: 0.9103 (tpp) REVERT: b4 271 SER cc_start: 0.9018 (p) cc_final: 0.8629 (p) REVERT: b4 289 GLN cc_start: 0.8804 (tp-100) cc_final: 0.8554 (tp-100) REVERT: b4 340 ASN cc_start: 0.8996 (m-40) cc_final: 0.8583 (m-40) REVERT: b4 342 GLN cc_start: 0.8706 (mp10) cc_final: 0.8441 (mp10) REVERT: b4 397 MET cc_start: 0.8932 (mmp) cc_final: 0.8717 (mmm) REVERT: b4 410 GLN cc_start: 0.8522 (tm-30) cc_final: 0.8125 (tm-30) REVERT: b4 453 MET cc_start: 0.8143 (ttm) cc_final: 0.7854 (ttm) REVERT: b4 489 ILE cc_start: 0.9568 (mm) cc_final: 0.9248 (mm) REVERT: f5 4 PHE cc_start: 0.7068 (t80) cc_final: 0.6728 (t80) REVERT: W5 34 GLU cc_start: 0.8432 (pm20) cc_final: 0.7973 (pm20) REVERT: w5 11 ARG cc_start: 0.9587 (ttm-80) cc_final: 0.9385 (ttm110) REVERT: w5 44 LYS cc_start: 0.9593 (mtmm) cc_final: 0.9162 (mtmm) REVERT: w5 53 GLN cc_start: 0.9531 (tt0) cc_final: 0.9290 (tt0) REVERT: w5 60 ARG cc_start: 0.8914 (ptm160) cc_final: 0.8630 (ptm160) REVERT: B5 31 PHE cc_start: 0.9461 (t80) cc_final: 0.9210 (t80) REVERT: B5 61 ASP cc_start: 0.9486 (m-30) cc_final: 0.9214 (m-30) REVERT: B5 67 ASN cc_start: 0.9263 (t0) cc_final: 0.8820 (t0) REVERT: B5 78 GLN cc_start: 0.9190 (mm-40) cc_final: 0.8618 (mm-40) REVERT: B5 136 MET cc_start: 0.9132 (mtt) cc_final: 0.8920 (mtt) REVERT: B5 209 ASP cc_start: 0.8962 (p0) cc_final: 0.8716 (p0) REVERT: B5 211 TYR cc_start: 0.8809 (t80) cc_final: 0.8081 (t80) REVERT: B5 238 GLU cc_start: 0.9084 (tm-30) cc_final: 0.8434 (tm-30) REVERT: B5 283 GLU cc_start: 0.8719 (tp30) cc_final: 0.8438 (tp30) REVERT: B5 294 PHE cc_start: 0.8778 (m-10) cc_final: 0.8554 (m-80) REVERT: B5 340 ASN cc_start: 0.9503 (m-40) cc_final: 0.9264 (m-40) REVERT: B5 393 TRP cc_start: 0.9506 (t-100) cc_final: 0.8887 (t-100) REVERT: B5 463 GLU cc_start: 0.9634 (pp20) cc_final: 0.9431 (pp20) REVERT: B5 495 ARG cc_start: 0.9545 (ttm110) cc_final: 0.9296 (ttm110) REVERT: b5 25 HIS cc_start: 0.8988 (m90) cc_final: 0.8662 (m90) REVERT: b5 36 ARG cc_start: 0.9257 (ptp-170) cc_final: 0.8518 (ptp90) REVERT: b5 45 VAL cc_start: 0.9310 (m) cc_final: 0.9058 (m) REVERT: b5 75 GLN cc_start: 0.8654 (tp40) cc_final: 0.8412 (tp40) REVERT: b5 105 ARG cc_start: 0.9516 (ptt180) cc_final: 0.9309 (ptt90) REVERT: b5 112 GLU cc_start: 0.9498 (mm-30) cc_final: 0.9066 (mm-30) REVERT: b5 122 ASP cc_start: 0.8768 (m-30) cc_final: 0.8505 (m-30) REVERT: b5 136 MET cc_start: 0.9286 (mtp) cc_final: 0.8785 (mtp) REVERT: b5 137 MET cc_start: 0.9235 (mtm) cc_final: 0.8732 (mpp) REVERT: b5 204 TYR cc_start: 0.8985 (m-80) cc_final: 0.8760 (m-10) REVERT: b5 249 ASN cc_start: 0.9425 (p0) cc_final: 0.9154 (p0) REVERT: b5 366 LEU cc_start: 0.9133 (mm) cc_final: 0.8859 (mm) REVERT: b5 453 MET cc_start: 0.8606 (ptm) cc_final: 0.8398 (ptp) REVERT: b5 499 GLU cc_start: 0.9229 (mt-10) cc_final: 0.8862 (mt-10) REVERT: A0 32 TYR cc_start: 0.8821 (m-80) cc_final: 0.8461 (m-80) REVERT: A0 34 PHE cc_start: 0.8682 (m-10) cc_final: 0.8115 (m-80) REVERT: A0 38 LYS cc_start: 0.9042 (tppt) cc_final: 0.8579 (tppt) REVERT: A0 88 MET cc_start: 0.8506 (pmm) cc_final: 0.8294 (pmm) REVERT: A0 129 MET cc_start: 0.8727 (mmm) cc_final: 0.8515 (mmm) REVERT: A0 269 ASP cc_start: 0.9164 (t0) cc_final: 0.8927 (t70) REVERT: A0 328 LEU cc_start: 0.8692 (mm) cc_final: 0.8401 (mm) REVERT: G0 24 LEU cc_start: 0.8529 (mm) cc_final: 0.8097 (tt) REVERT: G0 32 TYR cc_start: 0.8226 (m-10) cc_final: 0.7706 (m-10) REVERT: G0 50 MET cc_start: 0.8155 (mmp) cc_final: 0.7282 (mmp) REVERT: G0 85 ASN cc_start: 0.8746 (t0) cc_final: 0.8374 (t0) REVERT: G0 96 GLU cc_start: 0.7116 (tt0) cc_final: 0.6737 (tt0) REVERT: G0 113 MET cc_start: 0.9359 (mmp) cc_final: 0.9120 (mmm) REVERT: G0 120 GLU cc_start: 0.9581 (tp30) cc_final: 0.9257 (tp30) REVERT: G0 148 ASP cc_start: 0.9318 (p0) cc_final: 0.9062 (p0) REVERT: G0 151 GLU cc_start: 0.8019 (tm-30) cc_final: 0.7678 (tm-30) REVERT: G0 244 MET cc_start: 0.9007 (tpp) cc_final: 0.8705 (tpp) REVERT: G0 272 MET cc_start: 0.8907 (ppp) cc_final: 0.8183 (ppp) REVERT: G0 322 GLN cc_start: 0.8745 (pm20) cc_final: 0.8278 (pm20) REVERT: C0 88 MET cc_start: 0.8445 (tpt) cc_final: 0.8103 (tpt) REVERT: C0 97 ASP cc_start: 0.9552 (p0) cc_final: 0.8920 (p0) REVERT: C0 113 MET cc_start: 0.9472 (ptp) cc_final: 0.9233 (ptp) REVERT: C0 219 ASP cc_start: 0.9119 (m-30) cc_final: 0.8800 (p0) REVERT: C0 242 LYS cc_start: 0.9423 (mmmt) cc_final: 0.9164 (mmmt) REVERT: C0 270 ASN cc_start: 0.9132 (m-40) cc_final: 0.8920 (m-40) REVERT: C0 272 MET cc_start: 0.8975 (ttm) cc_final: 0.8709 (ttm) REVERT: C0 329 LEU cc_start: 0.8598 (tp) cc_final: 0.7371 (tp) REVERT: C0 335 PHE cc_start: 0.8223 (m-10) cc_final: 0.7936 (m-10) REVERT: H0 77 LYS cc_start: 0.9336 (ptmt) cc_final: 0.8985 (ptmt) REVERT: I0 35 MET cc_start: 0.9018 (ppp) cc_final: 0.8479 (ppp) REVERT: I0 109 ILE cc_start: 0.8876 (mp) cc_final: 0.7958 (tp) REVERT: J0 35 MET cc_start: 0.8180 (mmm) cc_final: 0.7913 (mmm) REVERT: J0 62 LEU cc_start: 0.9633 (tp) cc_final: 0.9415 (tp) REVERT: J0 75 PHE cc_start: 0.9765 (p90) cc_final: 0.9144 (p90) REVERT: J0 84 GLU cc_start: 0.9493 (mp0) cc_final: 0.9200 (pm20) REVERT: N0 46 LYS cc_start: 0.9382 (mmmt) cc_final: 0.9122 (tptt) REVERT: N0 50 TRP cc_start: 0.8908 (t60) cc_final: 0.8500 (t60) REVERT: N0 76 TYR cc_start: 0.8544 (m-80) cc_final: 0.8205 (m-80) REVERT: N0 81 PHE cc_start: 0.9518 (m-80) cc_final: 0.9152 (m-80) REVERT: A1 30 GLU cc_start: 0.9361 (mp0) cc_final: 0.9083 (pm20) REVERT: A1 116 MET cc_start: 0.9436 (ptp) cc_final: 0.9080 (ptp) REVERT: A1 154 MET cc_start: 0.9480 (mmt) cc_final: 0.9172 (mmt) REVERT: A1 244 MET cc_start: 0.9393 (tpp) cc_final: 0.8809 (tpp) REVERT: A1 336 VAL cc_start: 0.9243 (t) cc_final: 0.8908 (m) REVERT: G1 30 GLU cc_start: 0.8108 (mp0) cc_final: 0.7808 (mp0) REVERT: G1 61 GLU cc_start: 0.9016 (pm20) cc_final: 0.8454 (pm20) REVERT: G1 106 TYR cc_start: 0.9207 (t80) cc_final: 0.8975 (t80) REVERT: G1 116 MET cc_start: 0.9476 (mmp) cc_final: 0.8920 (mmm) REVERT: G1 120 GLU cc_start: 0.9229 (tp30) cc_final: 0.8486 (tp30) REVERT: G1 290 ASP cc_start: 0.8420 (t0) cc_final: 0.7988 (t70) REVERT: G1 292 ASP cc_start: 0.9097 (t0) cc_final: 0.8572 (t0) REVERT: C1 3 MET cc_start: 0.5816 (ttp) cc_final: 0.5544 (ttp) REVERT: C1 34 PHE cc_start: 0.7501 (m-80) cc_final: 0.7067 (m-80) REVERT: C1 50 MET cc_start: 0.7686 (pmm) cc_final: 0.6862 (tpt) REVERT: C1 121 LEU cc_start: 0.9782 (tp) cc_final: 0.9570 (tp) REVERT: C1 128 GLU cc_start: 0.8621 (tm-30) cc_final: 0.8307 (tm-30) REVERT: C1 139 LYS cc_start: 0.8785 (mptt) cc_final: 0.8577 (mmtt) REVERT: C1 154 MET cc_start: 0.9287 (mmt) cc_final: 0.8668 (mmt) REVERT: C1 162 ILE cc_start: 0.8951 (tt) cc_final: 0.8522 (mt) REVERT: C1 197 ILE cc_start: 0.9139 (mt) cc_final: 0.8863 (mp) REVERT: C1 272 MET cc_start: 0.7946 (ppp) cc_final: 0.7609 (ppp) REVERT: C1 284 THR cc_start: 0.9461 (p) cc_final: 0.9179 (p) REVERT: H1 35 MET cc_start: 0.8916 (mmm) cc_final: 0.8712 (mmm) REVERT: H1 62 LEU cc_start: 0.9629 (tp) cc_final: 0.9301 (tp) REVERT: I1 39 MET cc_start: 0.8456 (ptp) cc_final: 0.7994 (ptm) REVERT: I1 76 TYR cc_start: 0.9302 (m-10) cc_final: 0.8913 (m-80) REVERT: I1 88 TRP cc_start: 0.8940 (m100) cc_final: 0.8583 (m100) REVERT: I1 98 LYS cc_start: 0.9303 (mttt) cc_final: 0.8428 (mttt) REVERT: J1 5 GLU cc_start: 0.9143 (tt0) cc_final: 0.8935 (tm-30) REVERT: J1 62 LEU cc_start: 0.9312 (tp) cc_final: 0.8998 (tp) REVERT: N1 35 MET cc_start: 0.9653 (mpp) cc_final: 0.9393 (mmm) REVERT: N1 41 ASP cc_start: 0.7911 (t0) cc_final: 0.7486 (t0) REVERT: N1 50 TRP cc_start: 0.8901 (t60) cc_final: 0.8136 (t60) REVERT: N1 62 LEU cc_start: 0.9409 (tp) cc_final: 0.8633 (tp) REVERT: N1 67 ASP cc_start: 0.9459 (p0) cc_final: 0.9247 (p0) REVERT: N1 76 TYR cc_start: 0.9401 (m-80) cc_final: 0.8802 (m-80) REVERT: A2 113 MET cc_start: 0.9369 (ppp) cc_final: 0.8984 (ppp) REVERT: A2 129 MET cc_start: 0.9474 (tmm) cc_final: 0.9145 (tmm) REVERT: A2 142 MET cc_start: 0.4630 (tpt) cc_final: 0.4196 (tpt) REVERT: A2 154 MET cc_start: 0.8821 (mpp) cc_final: 0.8205 (mmt) REVERT: A2 212 LYS cc_start: 0.9329 (mptt) cc_final: 0.9070 (mmtm) REVERT: A2 320 MET cc_start: 0.8855 (tpt) cc_final: 0.8556 (tpt) REVERT: G2 32 TYR cc_start: 0.7842 (m-10) cc_final: 0.7499 (m-10) REVERT: G2 34 PHE cc_start: 0.7439 (m-10) cc_final: 0.7133 (m-10) REVERT: G2 52 LEU cc_start: 0.8261 (pp) cc_final: 0.8050 (pp) REVERT: G2 64 ARG cc_start: 0.8779 (mpp80) cc_final: 0.8411 (ptp90) REVERT: G2 81 LYS cc_start: 0.9038 (tptt) cc_final: 0.8188 (tppt) REVERT: G2 113 MET cc_start: 0.9325 (mpp) cc_final: 0.9115 (mmt) REVERT: G2 129 MET cc_start: 0.8969 (tpp) cc_final: 0.8348 (tpp) REVERT: G2 145 GLU cc_start: 0.9008 (tp30) cc_final: 0.8570 (tp30) REVERT: G2 154 MET cc_start: 0.8601 (mtp) cc_final: 0.8278 (mtp) REVERT: G2 265 ASN cc_start: 0.9283 (p0) cc_final: 0.8808 (p0) REVERT: G2 272 MET cc_start: 0.8259 (mtt) cc_final: 0.7870 (mtt) REVERT: C2 3 MET cc_start: 0.7716 (tmm) cc_final: 0.7164 (tmm) REVERT: C2 32 TYR cc_start: 0.8587 (m-80) cc_final: 0.8339 (m-80) REVERT: C2 34 PHE cc_start: 0.8201 (m-80) cc_final: 0.7936 (m-80) REVERT: C2 92 ARG cc_start: 0.8673 (tmm-80) cc_final: 0.8253 (tpt-90) REVERT: C2 244 MET cc_start: 0.8706 (tpt) cc_final: 0.8473 (tmm) REVERT: C2 269 ASP cc_start: 0.9277 (p0) cc_final: 0.9054 (p0) REVERT: C2 272 MET cc_start: 0.8519 (tmm) cc_final: 0.8312 (tmm) REVERT: I2 62 LEU cc_start: 0.9299 (pp) cc_final: 0.9093 (pp) REVERT: I2 76 TYR cc_start: 0.8706 (m-80) cc_final: 0.8247 (m-80) REVERT: I2 84 GLU cc_start: 0.9420 (mp0) cc_final: 0.9053 (mp0) REVERT: J2 35 MET cc_start: 0.8928 (mpp) cc_final: 0.8700 (mpp) REVERT: J2 75 PHE cc_start: 0.9673 (p90) cc_final: 0.9300 (p90) REVERT: N2 76 TYR cc_start: 0.9098 (m-80) cc_final: 0.8833 (m-80) REVERT: N2 102 PHE cc_start: 0.9168 (m-80) cc_final: 0.8487 (m-80) REVERT: A3 28 PHE cc_start: 0.9193 (m-80) cc_final: 0.8805 (m-80) REVERT: A3 111 ILE cc_start: 0.9440 (tp) cc_final: 0.9213 (pt) REVERT: A3 116 MET cc_start: 0.8942 (ptp) cc_final: 0.8642 (ptt) REVERT: A3 154 MET cc_start: 0.8449 (ppp) cc_final: 0.8066 (ppp) REVERT: A3 270 ASN cc_start: 0.8700 (p0) cc_final: 0.8303 (p0) REVERT: A3 294 GLN cc_start: 0.8325 (mt0) cc_final: 0.7959 (tm-30) REVERT: A3 308 TRP cc_start: 0.8657 (p90) cc_final: 0.8097 (p90) REVERT: A3 333 ASP cc_start: 0.9418 (p0) cc_final: 0.9164 (p0) REVERT: G3 3 MET cc_start: 0.8676 (ppp) cc_final: 0.7840 (ppp) REVERT: G3 14 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8216 (tm-30) REVERT: G3 32 TYR cc_start: 0.8856 (m-10) cc_final: 0.8285 (m-10) REVERT: G3 50 MET cc_start: 0.8151 (mmm) cc_final: 0.7739 (mmm) REVERT: G3 116 MET cc_start: 0.9501 (mmp) cc_final: 0.9190 (mmm) REVERT: G3 129 MET cc_start: 0.9522 (tmm) cc_final: 0.9258 (tmm) REVERT: G3 136 LEU cc_start: 0.9272 (tt) cc_final: 0.9032 (tt) REVERT: G3 154 MET cc_start: 0.8686 (mmp) cc_final: 0.8479 (mmm) REVERT: G3 308 TRP cc_start: 0.9458 (p90) cc_final: 0.8935 (p90) REVERT: G3 333 ASP cc_start: 0.9219 (m-30) cc_final: 0.8831 (m-30) REVERT: C3 47 LEU cc_start: 0.9311 (mt) cc_final: 0.8914 (mp) REVERT: C3 50 MET cc_start: 0.1778 (ttp) cc_final: 0.0267 (tpt) REVERT: C3 95 ASP cc_start: 0.7792 (p0) cc_final: 0.7194 (p0) REVERT: C3 140 TYR cc_start: 0.5979 (t80) cc_final: 0.5286 (t80) REVERT: C3 142 MET cc_start: 0.9257 (ttp) cc_final: 0.8992 (ttm) REVERT: C3 203 LYS cc_start: 0.9357 (tmmt) cc_final: 0.9000 (pttp) REVERT: C3 241 TYR cc_start: 0.8597 (m-80) cc_final: 0.8322 (m-10) REVERT: C3 284 THR cc_start: 0.8973 (p) cc_final: 0.8393 (p) REVERT: H3 40 LEU cc_start: 0.8734 (tp) cc_final: 0.8261 (tp) REVERT: I3 75 PHE cc_start: 0.9265 (p90) cc_final: 0.8648 (p90) REVERT: I3 76 TYR cc_start: 0.8767 (m-10) cc_final: 0.8465 (m-10) REVERT: J3 15 ASN cc_start: 0.8345 (t0) cc_final: 0.8035 (t0) REVERT: J3 48 VAL cc_start: 0.9276 (t) cc_final: 0.8926 (t) REVERT: J3 75 PHE cc_start: 0.9659 (p90) cc_final: 0.9415 (p90) REVERT: J3 102 PHE cc_start: 0.8965 (m-80) cc_final: 0.8588 (m-80) REVERT: N3 20 HIS cc_start: 0.9195 (m90) cc_final: 0.8854 (m90) REVERT: N3 35 MET cc_start: 0.9336 (mpp) cc_final: 0.9033 (mpp) REVERT: N3 40 LEU cc_start: 0.9148 (pt) cc_final: 0.8864 (tp) REVERT: N3 45 ARG cc_start: 0.8787 (mmt90) cc_final: 0.7753 (ptt90) REVERT: N3 90 GLU cc_start: 0.9537 (tp30) cc_final: 0.9304 (tp30) REVERT: A4 41 LEU cc_start: 0.8934 (pp) cc_final: 0.8731 (pt) REVERT: A4 43 GLN cc_start: 0.9196 (pm20) cc_final: 0.8942 (pp30) REVERT: A4 53 TYR cc_start: 0.8275 (m-80) cc_final: 0.7870 (m-80) REVERT: A4 113 MET cc_start: 0.9687 (mmp) cc_final: 0.9431 (mmm) REVERT: A4 121 LEU cc_start: 0.9135 (tt) cc_final: 0.8857 (pp) REVERT: A4 129 MET cc_start: 0.9508 (tpp) cc_final: 0.9223 (tpp) REVERT: A4 153 ASP cc_start: 0.9196 (t70) cc_final: 0.8510 (p0) REVERT: A4 339 GLN cc_start: 0.9185 (mm-40) cc_final: 0.8765 (mm110) REVERT: G4 14 GLU cc_start: 0.9001 (pp20) cc_final: 0.8788 (pp20) REVERT: G4 50 MET cc_start: 0.6199 (mmt) cc_final: 0.5209 (mmm) REVERT: G4 106 TYR cc_start: 0.9292 (t80) cc_final: 0.8831 (t80) REVERT: G4 112 ILE cc_start: 0.9620 (mm) cc_final: 0.9398 (mm) REVERT: G4 116 MET cc_start: 0.9472 (mmp) cc_final: 0.9230 (mmp) REVERT: G4 128 GLU cc_start: 0.9094 (mm-30) cc_final: 0.8768 (tp30) REVERT: G4 137 LYS cc_start: 0.9723 (tmtt) cc_final: 0.9457 (tptm) REVERT: G4 139 LYS cc_start: 0.9421 (mmtm) cc_final: 0.9211 (mmmt) REVERT: G4 234 ASP cc_start: 0.7661 (t0) cc_final: 0.7408 (t0) REVERT: G4 320 MET cc_start: 0.8566 (mmm) cc_final: 0.7687 (mmm) REVERT: C4 22 LEU cc_start: 0.8645 (tt) cc_final: 0.8332 (tp) REVERT: C4 26 LEU cc_start: 0.9191 (mm) cc_final: 0.8916 (mm) REVERT: C4 34 PHE cc_start: 0.8207 (m-10) cc_final: 0.7773 (m-10) REVERT: C4 106 TYR cc_start: 0.9086 (t80) cc_final: 0.8810 (t80) REVERT: C4 108 ARG cc_start: 0.9327 (ptm160) cc_final: 0.9002 (ptp-170) REVERT: C4 113 MET cc_start: 0.9681 (mmp) cc_final: 0.9381 (mmm) REVERT: C4 127 GLU cc_start: 0.9526 (pp20) cc_final: 0.9193 (pp20) REVERT: C4 154 MET cc_start: 0.9179 (ttm) cc_final: 0.8935 (ttm) REVERT: C4 216 GLU cc_start: 0.9110 (OUTLIER) cc_final: 0.8443 (pm20) REVERT: C4 233 LYS cc_start: 0.8292 (pttm) cc_final: 0.8007 (pttm) REVERT: C4 292 ASP cc_start: 0.9555 (t0) cc_final: 0.9053 (t0) REVERT: C4 306 LYS cc_start: 0.8608 (ttmt) cc_final: 0.8036 (ttmt) REVERT: C4 334 GLU cc_start: 0.9067 (tp30) cc_final: 0.8797 (tp30) REVERT: H4 9 HIS cc_start: 0.7722 (m-70) cc_final: 0.7207 (m-70) REVERT: H4 35 MET cc_start: 0.8553 (ttm) cc_final: 0.8328 (tmm) REVERT: H4 39 MET cc_start: 0.8684 (ptm) cc_final: 0.8323 (ptm) REVERT: I4 40 LEU cc_start: 0.8761 (tp) cc_final: 0.8247 (tp) REVERT: I4 84 GLU cc_start: 0.9543 (mp0) cc_final: 0.8989 (mp0) REVERT: I4 85 ASP cc_start: 0.8939 (p0) cc_final: 0.8714 (p0) REVERT: J4 4 LYS cc_start: 0.8935 (tppt) cc_final: 0.8497 (tppt) REVERT: J4 61 ILE cc_start: 0.9654 (mm) cc_final: 0.9259 (tp) REVERT: J4 84 GLU cc_start: 0.9242 (pm20) cc_final: 0.8998 (pm20) REVERT: N4 39 MET cc_start: 0.9415 (ptp) cc_final: 0.9199 (ptt) REVERT: N4 76 TYR cc_start: 0.8351 (m-80) cc_final: 0.7894 (m-80) outliers start: 10 outliers final: 1 residues processed: 3192 average time/residue: 1.0184 time to fit residues: 5634.5312 Evaluate side-chains 2540 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2538 time to evaluate : 9.722 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 1187 optimal weight: 1.9990 chunk 809 optimal weight: 20.0000 chunk 20 optimal weight: 20.0000 chunk 1061 optimal weight: 10.0000 chunk 588 optimal weight: 6.9990 chunk 1216 optimal weight: 4.9990 chunk 985 optimal weight: 10.0000 chunk 1 optimal weight: 8.9990 chunk 728 optimal weight: 6.9990 chunk 1279 optimal weight: 40.0000 chunk 359 optimal weight: 50.0000 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: W 53 GLN W 58 GLN ** w 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 487 GLN b 39 ASN b 77 HIS b 217 GLN ** b 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 372 GLN ** b1 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 436 GLN ** 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** ** W2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b2 270 GLN W3 15 HIS ** W3 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 57 ASN b3 148 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 266 ASN ** b3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 462 GLN ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 154 GLN ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 34 GLN ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 217 GLN b4 376 ASN ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U5 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 25 HIS B5 145 HIS b5 194 GLN ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 376 ASN ** G0 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C0 15 GLN ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N0 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 160 ASN G1 161 ASN ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 130 GLN ** G2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2 130 GLN ** G2 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 125 GLN G3 161 ASN G3 322 GLN ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J3 9 HIS ** A4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 85 ASN ** C4 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8339 moved from start: 0.2074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 120983 Z= 0.248 Angle : 0.674 14.770 163895 Z= 0.347 Chirality : 0.043 0.561 17781 Planarity : 0.005 0.117 21595 Dihedral : 5.355 68.463 16731 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 23.45 Ramachandran Plot: Outliers : 0.31 % Allowed : 10.36 % Favored : 89.33 % Rotamer: Outliers : 0.10 % Allowed : 3.37 % Favored : 96.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.17 % 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: -1.11 (0.07), residues: 15056 helix: 0.87 (0.08), residues: 4720 sheet: -0.76 (0.10), residues: 2735 loop : -1.82 (0.07), residues: 7601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP b 393 HIS 0.019 0.001 HISA0 82 PHE 0.043 0.002 PHEC3 200 TYR 0.026 0.002 TYRG0 187 ARG 0.018 0.000 ARG W 60 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3071 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 3063 time to evaluate : 9.885 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: W 18 MET cc_start: 0.9628 (mmp) cc_final: 0.9268 (mmm) REVERT: W 28 LYS cc_start: 0.8899 (tppt) cc_final: 0.8688 (tppt) REVERT: W 29 ASP cc_start: 0.8955 (p0) cc_final: 0.8740 (p0) REVERT: W 34 GLU cc_start: 0.9154 (tp30) cc_final: 0.8626 (tp30) REVERT: W 45 LYS cc_start: 0.9295 (mttm) cc_final: 0.9041 (mmtp) REVERT: W 49 GLU cc_start: 0.9243 (pt0) cc_final: 0.8917 (pt0) REVERT: W 67 TYR cc_start: 0.9172 (p90) cc_final: 0.8607 (p90) REVERT: w 3 ARG cc_start: 0.9657 (mmp80) cc_final: 0.9236 (mmp80) REVERT: w 16 ASP cc_start: 0.9547 (m-30) cc_final: 0.9311 (m-30) REVERT: w 47 ILE cc_start: 0.9581 (mm) cc_final: 0.9240 (mm) REVERT: w 51 GLU cc_start: 0.9229 (mt-10) cc_final: 0.8983 (mt-10) REVERT: w 56 MET cc_start: 0.8885 (ppp) cc_final: 0.8673 (ppp) REVERT: w 66 PHE cc_start: 0.9482 (m-80) cc_final: 0.9216 (m-80) REVERT: U 70 PHE cc_start: 0.8425 (m-10) cc_final: 0.8095 (m-10) REVERT: U 83 TRP cc_start: 0.8740 (m100) cc_final: 0.8406 (m100) REVERT: U 84 MET cc_start: 0.8804 (tmm) cc_final: 0.8564 (tmm) REVERT: B 67 ASN cc_start: 0.9173 (t0) cc_final: 0.8888 (t0) REVERT: B 76 LEU cc_start: 0.9600 (mp) cc_final: 0.9161 (mp) REVERT: B 79 ASP cc_start: 0.8455 (m-30) cc_final: 0.8230 (m-30) REVERT: B 80 HIS cc_start: 0.9271 (m90) cc_final: 0.8577 (m90) REVERT: B 140 GLU cc_start: 0.8789 (pt0) cc_final: 0.8573 (pt0) REVERT: B 268 GLN cc_start: 0.9562 (tp40) cc_final: 0.9240 (tp-100) REVERT: B 277 MET cc_start: 0.9500 (tpt) cc_final: 0.8558 (tpp) REVERT: B 278 TYR cc_start: 0.9461 (m-80) cc_final: 0.9109 (m-80) REVERT: B 337 ASP cc_start: 0.9218 (m-30) cc_final: 0.8561 (m-30) REVERT: B 366 LEU cc_start: 0.9171 (mm) cc_final: 0.8937 (mm) REVERT: B 410 GLN cc_start: 0.9275 (mt0) cc_final: 0.8899 (mt0) REVERT: B 433 PHE cc_start: 0.9067 (m-80) cc_final: 0.8766 (m-80) REVERT: B 453 MET cc_start: 0.9009 (ptm) cc_final: 0.8737 (ptm) REVERT: B 477 LYS cc_start: 0.9067 (pttp) cc_final: 0.8837 (pttp) REVERT: B 481 LYS cc_start: 0.9079 (ptpp) cc_final: 0.8789 (pttm) REVERT: B 484 ASP cc_start: 0.9061 (m-30) cc_final: 0.8757 (m-30) REVERT: b 67 ASN cc_start: 0.9197 (t0) cc_final: 0.8571 (t0) REVERT: b 91 ARG cc_start: 0.8893 (mmp80) cc_final: 0.8659 (mmm160) REVERT: b 96 TYR cc_start: 0.8784 (t80) cc_final: 0.8472 (t80) REVERT: b 105 ARG cc_start: 0.9414 (ptp-170) cc_final: 0.9156 (ptp90) REVERT: b 136 MET cc_start: 0.9357 (mpp) cc_final: 0.8580 (mpp) REVERT: b 137 MET cc_start: 0.9588 (mmm) cc_final: 0.9177 (mmm) REVERT: b 144 MET cc_start: 0.9466 (tpp) cc_final: 0.9202 (tpp) REVERT: b 215 MET cc_start: 0.9082 (mpp) cc_final: 0.8718 (mpp) REVERT: b 277 MET cc_start: 0.8973 (ppp) cc_final: 0.8549 (ppp) REVERT: b 323 VAL cc_start: 0.9474 (t) cc_final: 0.9191 (m) REVERT: b 360 ARG cc_start: 0.9012 (mtm-85) cc_final: 0.8759 (ttm110) REVERT: b 459 LYS cc_start: 0.9469 (mptt) cc_final: 0.9185 (mmtm) REVERT: b 463 GLU cc_start: 0.9296 (pt0) cc_final: 0.9004 (pt0) REVERT: b 476 GLU cc_start: 0.9608 (tm-30) cc_final: 0.9109 (tm-30) REVERT: b 477 LYS cc_start: 0.9671 (ptpp) cc_final: 0.9341 (ptpp) REVERT: W1 18 MET cc_start: 0.9439 (tpp) cc_final: 0.9003 (tpp) REVERT: W1 44 LYS cc_start: 0.9566 (mtmm) cc_final: 0.9291 (mtmm) REVERT: W1 61 ARG cc_start: 0.8902 (mtp85) cc_final: 0.8545 (ttm110) REVERT: w1 28 LYS cc_start: 0.9486 (tppt) cc_final: 0.8757 (tppt) REVERT: w1 29 ASP cc_start: 0.9091 (m-30) cc_final: 0.8800 (m-30) REVERT: w1 32 ARG cc_start: 0.8379 (ttm-80) cc_final: 0.8164 (ttm-80) REVERT: U1 6 HIS cc_start: 0.9390 (m-70) cc_final: 0.8914 (m-70) REVERT: U1 38 ASP cc_start: 0.7275 (t0) cc_final: 0.6958 (t0) REVERT: U1 92 MET cc_start: 0.8802 (ppp) cc_final: 0.8554 (ppp) REVERT: U1 111 ASP cc_start: 0.9253 (m-30) cc_final: 0.9002 (m-30) REVERT: U1 116 ASP cc_start: 0.8161 (p0) cc_final: 0.7879 (p0) REVERT: U1 134 MET cc_start: 0.5697 (mpp) cc_final: 0.5038 (mpp) REVERT: B1 105 ARG cc_start: 0.9170 (ptp-170) cc_final: 0.8857 (ptp-170) REVERT: B1 115 TRP cc_start: 0.9566 (t-100) cc_final: 0.9025 (t-100) REVERT: B1 122 ASP cc_start: 0.8300 (m-30) cc_final: 0.7999 (m-30) REVERT: B1 131 LYS cc_start: 0.9050 (mmpt) cc_final: 0.8696 (mmmt) REVERT: B1 144 MET cc_start: 0.9262 (tpp) cc_final: 0.8978 (tpp) REVERT: B1 145 HIS cc_start: 0.9469 (t-90) cc_final: 0.9055 (t-90) REVERT: B1 255 MET cc_start: 0.9170 (mtm) cc_final: 0.8843 (mtm) REVERT: B1 268 GLN cc_start: 0.9443 (tp-100) cc_final: 0.8837 (tp-100) REVERT: B1 349 ASN cc_start: 0.8867 (p0) cc_final: 0.8278 (p0) REVERT: B1 380 MET cc_start: 0.8776 (tpp) cc_final: 0.8574 (tpp) REVERT: B1 397 MET cc_start: 0.9345 (mmm) cc_final: 0.9078 (mmm) REVERT: B1 466 MET cc_start: 0.9675 (ttp) cc_final: 0.9301 (ttp) REVERT: B1 467 LEU cc_start: 0.9821 (mt) cc_final: 0.9440 (pp) REVERT: B1 478 GLU cc_start: 0.9412 (mm-30) cc_final: 0.9116 (mm-30) REVERT: B1 499 GLU cc_start: 0.9524 (tm-30) cc_final: 0.9313 (tm-30) REVERT: b1 61 ASP cc_start: 0.9198 (p0) cc_final: 0.8990 (p0) REVERT: b1 80 HIS cc_start: 0.8893 (m90) cc_final: 0.8070 (m90) REVERT: b1 136 MET cc_start: 0.9331 (mtp) cc_final: 0.9072 (mtp) REVERT: b1 137 MET cc_start: 0.9156 (mmt) cc_final: 0.8722 (mmt) REVERT: b1 187 ARG cc_start: 0.8344 (tpp80) cc_final: 0.8127 (tpp80) REVERT: b1 194 GLN cc_start: 0.8747 (tp40) cc_final: 0.8471 (tp40) REVERT: b1 204 TYR cc_start: 0.9277 (m-80) cc_final: 0.8817 (m-80) REVERT: b1 238 GLU cc_start: 0.9046 (tm-30) cc_final: 0.8515 (tm-30) REVERT: b1 241 GLU cc_start: 0.8203 (pp20) cc_final: 0.7444 (pp20) REVERT: b1 251 PHE cc_start: 0.9748 (m-80) cc_final: 0.9459 (m-80) REVERT: b1 257 GLN cc_start: 0.9513 (mm-40) cc_final: 0.9161 (mp10) REVERT: b1 269 LEU cc_start: 0.9474 (tt) cc_final: 0.9109 (tt) REVERT: b1 270 GLN cc_start: 0.9601 (mt0) cc_final: 0.9197 (mt0) REVERT: b1 273 ILE cc_start: 0.9648 (mm) cc_final: 0.9416 (mm) REVERT: b1 277 MET cc_start: 0.8393 (ppp) cc_final: 0.7977 (ppp) REVERT: b1 329 LYS cc_start: 0.8867 (mttt) cc_final: 0.8624 (mtpt) REVERT: b1 334 MET cc_start: 0.8822 (tpp) cc_final: 0.8049 (tmm) REVERT: b1 355 GLU cc_start: 0.9210 (tm-30) cc_final: 0.8942 (tm-30) REVERT: b1 358 LEU cc_start: 0.9448 (mm) cc_final: 0.9232 (mm) REVERT: b1 359 LEU cc_start: 0.9386 (mp) cc_final: 0.8893 (mp) REVERT: b1 410 GLN cc_start: 0.9340 (mp-120) cc_final: 0.9121 (mm-40) REVERT: b1 439 ARG cc_start: 0.7735 (mtt-85) cc_final: 0.7488 (mmt-90) REVERT: f2 16 ASP cc_start: 0.8800 (t70) cc_final: 0.8561 (t0) REVERT: f2 75 LEU cc_start: 0.9261 (mt) cc_final: 0.9044 (mt) REVERT: W2 21 LYS cc_start: 0.9048 (mtmm) cc_final: 0.8705 (mtmt) REVERT: W2 34 GLU cc_start: 0.9152 (mm-30) cc_final: 0.8926 (mm-30) REVERT: W2 47 ILE cc_start: 0.9569 (mm) cc_final: 0.9288 (mm) REVERT: W2 51 GLU cc_start: 0.9639 (pt0) cc_final: 0.9163 (pt0) REVERT: w2 51 GLU cc_start: 0.9486 (tm-30) cc_final: 0.9197 (tm-30) REVERT: w2 56 MET cc_start: 0.8935 (mpp) cc_final: 0.8699 (mpp) REVERT: U2 134 MET cc_start: 0.7807 (pmm) cc_final: 0.7341 (pmm) REVERT: B2 136 MET cc_start: 0.9284 (ptp) cc_final: 0.8753 (ptp) REVERT: B2 137 MET cc_start: 0.9161 (mmm) cc_final: 0.8623 (mmm) REVERT: B2 144 MET cc_start: 0.9705 (tpp) cc_final: 0.9237 (tpp) REVERT: B2 171 MET cc_start: 0.9285 (mmt) cc_final: 0.9044 (mmt) REVERT: B2 204 TYR cc_start: 0.8792 (m-80) cc_final: 0.8470 (m-80) REVERT: B2 278 TYR cc_start: 0.9283 (m-80) cc_final: 0.9011 (m-10) REVERT: B2 329 LYS cc_start: 0.9195 (pttm) cc_final: 0.8774 (pttp) REVERT: B2 370 TYR cc_start: 0.9007 (t80) cc_final: 0.8266 (t80) REVERT: B2 380 MET cc_start: 0.9037 (mtm) cc_final: 0.8498 (mtt) REVERT: B2 393 TRP cc_start: 0.9462 (t60) cc_final: 0.9091 (t60) REVERT: B2 402 PHE cc_start: 0.9146 (m-80) cc_final: 0.8430 (m-10) REVERT: B2 411 MET cc_start: 0.8866 (pmm) cc_final: 0.8654 (pmm) REVERT: B2 414 CYS cc_start: 0.9264 (m) cc_final: 0.9030 (m) REVERT: b2 31 PHE cc_start: 0.9095 (t80) cc_final: 0.8788 (t80) REVERT: b2 52 ASN cc_start: 0.8266 (t0) cc_final: 0.7616 (t0) REVERT: b2 76 LEU cc_start: 0.9664 (mt) cc_final: 0.9452 (mt) REVERT: b2 80 HIS cc_start: 0.9065 (m90) cc_final: 0.8542 (m-70) REVERT: b2 93 SER cc_start: 0.8873 (m) cc_final: 0.8563 (p) REVERT: b2 136 MET cc_start: 0.9478 (mtp) cc_final: 0.9071 (mtp) REVERT: b2 137 MET cc_start: 0.9163 (mmm) cc_final: 0.8814 (mmm) REVERT: b2 150 GLU cc_start: 0.8626 (pm20) cc_final: 0.7550 (pm20) REVERT: b2 169 PHE cc_start: 0.8813 (m-80) cc_final: 0.8389 (m-80) REVERT: b2 233 PHE cc_start: 0.9210 (t80) cc_final: 0.8974 (t80) REVERT: b2 260 MET cc_start: 0.9640 (mmt) cc_final: 0.9436 (mmp) REVERT: b2 265 GLN cc_start: 0.8852 (pp30) cc_final: 0.8601 (pp30) REVERT: b2 268 GLN cc_start: 0.9797 (tp40) cc_final: 0.9205 (tm-30) REVERT: b2 292 MET cc_start: 0.9653 (mpp) cc_final: 0.9351 (mpp) REVERT: b2 349 ASN cc_start: 0.9197 (p0) cc_final: 0.8778 (p0) REVERT: b2 355 GLU cc_start: 0.9399 (mt-10) cc_final: 0.9128 (mt-10) REVERT: b2 380 MET cc_start: 0.6821 (mmm) cc_final: 0.6589 (mmm) REVERT: b2 397 MET cc_start: 0.8959 (mmp) cc_final: 0.8442 (mmm) REVERT: b2 442 TRP cc_start: 0.9135 (m100) cc_final: 0.8602 (m100) REVERT: b2 453 MET cc_start: 0.8960 (ptp) cc_final: 0.8639 (ptp) REVERT: b2 476 GLU cc_start: 0.8450 (mm-30) cc_final: 0.8050 (mm-30) REVERT: W3 27 GLN cc_start: 0.8805 (tp40) cc_final: 0.8488 (tp40) REVERT: W3 51 GLU cc_start: 0.9580 (tt0) cc_final: 0.9332 (tp30) REVERT: W3 56 MET cc_start: 0.8081 (tmm) cc_final: 0.7826 (tmm) REVERT: W3 59 ARG cc_start: 0.9219 (tpt-90) cc_final: 0.8764 (mmm160) REVERT: w3 27 GLN cc_start: 0.8545 (tm-30) cc_final: 0.7826 (tm-30) REVERT: U3 69 VAL cc_start: 0.8874 (t) cc_final: 0.8497 (p) REVERT: U3 70 PHE cc_start: 0.8289 (m-80) cc_final: 0.7829 (m-10) REVERT: U3 92 MET cc_start: 0.8001 (ppp) cc_final: 0.7534 (ppp) REVERT: B3 80 HIS cc_start: 0.8856 (m90) cc_final: 0.8166 (m90) REVERT: B3 237 PHE cc_start: 0.8733 (p90) cc_final: 0.8497 (p90) REVERT: B3 258 MET cc_start: 0.9771 (mmm) cc_final: 0.9402 (mmm) REVERT: B3 277 MET cc_start: 0.9304 (tpp) cc_final: 0.9039 (tpp) REVERT: B3 342 GLN cc_start: 0.8550 (mp10) cc_final: 0.8312 (mp10) REVERT: B3 352 SER cc_start: 0.9501 (p) cc_final: 0.9049 (p) REVERT: B3 354 PHE cc_start: 0.9558 (t80) cc_final: 0.8931 (t80) REVERT: B3 356 GLN cc_start: 0.9453 (mm110) cc_final: 0.9132 (mm110) REVERT: B3 375 ARG cc_start: 0.8434 (mtt-85) cc_final: 0.7875 (mtm-85) REVERT: B3 477 LYS cc_start: 0.9747 (mmmm) cc_final: 0.9382 (mmmm) REVERT: b3 75 GLN cc_start: 0.9619 (tp40) cc_final: 0.9279 (tp40) REVERT: b3 82 VAL cc_start: 0.9683 (p) cc_final: 0.9428 (p) REVERT: b3 137 MET cc_start: 0.9214 (mmt) cc_final: 0.8753 (mmm) REVERT: b3 144 MET cc_start: 0.9211 (tmm) cc_final: 0.8627 (tmm) REVERT: b3 188 ASN cc_start: 0.9282 (m-40) cc_final: 0.8657 (p0) REVERT: b3 215 MET cc_start: 0.3425 (pmm) cc_final: 0.2918 (pmm) REVERT: b3 324 ARG cc_start: 0.9273 (mmm-85) cc_final: 0.8778 (mmm-85) REVERT: b3 325 LEU cc_start: 0.9435 (mt) cc_final: 0.8946 (mt) REVERT: b3 349 ASN cc_start: 0.8987 (p0) cc_final: 0.8363 (p0) REVERT: b3 351 TYR cc_start: 0.9206 (t80) cc_final: 0.8741 (t80) REVERT: b3 355 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9205 (mm-30) REVERT: b3 372 GLN cc_start: 0.9014 (mt0) cc_final: 0.8405 (mt0) REVERT: b3 411 MET cc_start: 0.9535 (mtm) cc_final: 0.8989 (mtt) REVERT: b3 475 TYR cc_start: 0.8510 (m-80) cc_final: 0.8012 (m-80) REVERT: b3 495 ARG cc_start: 0.9306 (ttm-80) cc_final: 0.9042 (tpp80) REVERT: b3 498 MET cc_start: 0.9234 (tmm) cc_final: 0.8936 (tmm) REVERT: W4 18 MET cc_start: 0.9424 (tpp) cc_final: 0.8974 (tpp) REVERT: W4 38 THR cc_start: 0.8968 (p) cc_final: 0.8648 (p) REVERT: w4 18 MET cc_start: 0.9022 (tpp) cc_final: 0.8546 (tpp) REVERT: w4 44 LYS cc_start: 0.9492 (mtmm) cc_final: 0.9224 (mtmm) REVERT: w4 56 MET cc_start: 0.9000 (mmp) cc_final: 0.8639 (mmm) REVERT: U4 4 MET cc_start: 0.8702 (tmm) cc_final: 0.7524 (tmm) REVERT: U4 111 ASP cc_start: 0.9206 (m-30) cc_final: 0.8340 (t0) REVERT: B4 25 HIS cc_start: 0.8392 (t-90) cc_final: 0.8165 (t-90) REVERT: B4 55 ARG cc_start: 0.9392 (ttm170) cc_final: 0.8476 (mtp85) REVERT: B4 75 GLN cc_start: 0.8899 (tp-100) cc_final: 0.8362 (tp-100) REVERT: B4 78 GLN cc_start: 0.9431 (tt0) cc_final: 0.9174 (tt0) REVERT: B4 109 ARG cc_start: 0.9466 (tmt170) cc_final: 0.9009 (tpt90) REVERT: B4 115 TRP cc_start: 0.9033 (t-100) cc_final: 0.8719 (t-100) REVERT: B4 136 MET cc_start: 0.9086 (mtp) cc_final: 0.8469 (mtp) REVERT: B4 144 MET cc_start: 0.9340 (ppp) cc_final: 0.8761 (ppp) REVERT: B4 145 HIS cc_start: 0.9274 (t-90) cc_final: 0.8167 (t-90) REVERT: B4 176 ARG cc_start: 0.9062 (mmp-170) cc_final: 0.8486 (mmp80) REVERT: B4 211 TYR cc_start: 0.8454 (t80) cc_final: 0.8023 (t80) REVERT: B4 277 MET cc_start: 0.8979 (tpp) cc_final: 0.8319 (tpp) REVERT: B4 281 THR cc_start: 0.8602 (p) cc_final: 0.8349 (p) REVERT: B4 282 ILE cc_start: 0.8810 (pt) cc_final: 0.8595 (pt) REVERT: B4 283 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8494 (mm-30) REVERT: B4 285 GLU cc_start: 0.9517 (tm-30) cc_final: 0.9262 (tm-30) REVERT: B4 380 MET cc_start: 0.8221 (ttt) cc_final: 0.7893 (tpp) REVERT: B4 396 PHE cc_start: 0.9420 (m-10) cc_final: 0.9058 (m-80) REVERT: B4 397 MET cc_start: 0.9115 (mmm) cc_final: 0.8788 (mmm) REVERT: B4 401 LYS cc_start: 0.9588 (tmtt) cc_final: 0.9266 (tptp) REVERT: B4 459 LYS cc_start: 0.8966 (mttt) cc_final: 0.8640 (mmtp) REVERT: B4 466 MET cc_start: 0.9684 (ttp) cc_final: 0.9461 (ttp) REVERT: B4 479 CYS cc_start: 0.8196 (p) cc_final: 0.7991 (p) REVERT: B4 488 GLU cc_start: 0.9305 (mt-10) cc_final: 0.9071 (mt-10) REVERT: b4 69 TYR cc_start: 0.9639 (m-10) cc_final: 0.9309 (m-80) REVERT: b4 110 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8901 (mt-10) REVERT: b4 136 MET cc_start: 0.9225 (mtt) cc_final: 0.8669 (mtt) REVERT: b4 137 MET cc_start: 0.9306 (mmt) cc_final: 0.9005 (mmm) REVERT: b4 151 LEU cc_start: 0.8718 (pp) cc_final: 0.8514 (pp) REVERT: b4 152 PHE cc_start: 0.7874 (m-80) cc_final: 0.6747 (m-80) REVERT: b4 246 ARG cc_start: 0.8448 (mmm-85) cc_final: 0.7192 (mmt180) REVERT: b4 255 MET cc_start: 0.9792 (ptp) cc_final: 0.9266 (pmm) REVERT: b4 271 SER cc_start: 0.9026 (p) cc_final: 0.8638 (p) REVERT: b4 289 GLN cc_start: 0.8846 (tp-100) cc_final: 0.8597 (tp-100) REVERT: b4 340 ASN cc_start: 0.8922 (m-40) cc_final: 0.8610 (m-40) REVERT: b4 397 MET cc_start: 0.8936 (mmp) cc_final: 0.8735 (mmm) REVERT: b4 410 GLN cc_start: 0.8541 (tm-30) cc_final: 0.8273 (tm-30) REVERT: b4 489 ILE cc_start: 0.9590 (mm) cc_final: 0.9279 (mm) REVERT: f5 4 PHE cc_start: 0.7134 (t80) cc_final: 0.6839 (t80) REVERT: W5 34 GLU cc_start: 0.8524 (pm20) cc_final: 0.7977 (pm20) REVERT: W5 59 ARG cc_start: 0.8785 (mmm-85) cc_final: 0.8493 (mmm-85) REVERT: w5 11 ARG cc_start: 0.9596 (ttm-80) cc_final: 0.9265 (ttm110) REVERT: w5 44 LYS cc_start: 0.9553 (mtmm) cc_final: 0.9203 (mtmm) REVERT: w5 52 VAL cc_start: 0.9537 (t) cc_final: 0.9237 (t) REVERT: B5 67 ASN cc_start: 0.9278 (t0) cc_final: 0.8909 (t0) REVERT: B5 78 GLN cc_start: 0.9190 (mm-40) cc_final: 0.8608 (mm-40) REVERT: B5 181 ASN cc_start: 0.9752 (m-40) cc_final: 0.9324 (t0) REVERT: B5 209 ASP cc_start: 0.8984 (p0) cc_final: 0.8674 (p0) REVERT: B5 211 TYR cc_start: 0.8817 (t80) cc_final: 0.7967 (t80) REVERT: B5 238 GLU cc_start: 0.9072 (tm-30) cc_final: 0.8458 (tm-30) REVERT: B5 283 GLU cc_start: 0.8779 (tp30) cc_final: 0.8478 (tp30) REVERT: B5 340 ASN cc_start: 0.9456 (m-40) cc_final: 0.9242 (m-40) REVERT: B5 393 TRP cc_start: 0.9546 (t-100) cc_final: 0.8848 (t-100) REVERT: B5 397 MET cc_start: 0.9445 (mtm) cc_final: 0.9204 (mtm) REVERT: B5 399 ARG cc_start: 0.9322 (mmp80) cc_final: 0.9023 (mmp80) REVERT: B5 463 GLU cc_start: 0.9635 (pp20) cc_final: 0.9080 (pp20) REVERT: B5 466 MET cc_start: 0.9266 (ptm) cc_final: 0.8894 (ppp) REVERT: B5 467 LEU cc_start: 0.9688 (mt) cc_final: 0.9345 (mt) REVERT: b5 25 HIS cc_start: 0.8961 (m90) cc_final: 0.8614 (m90) REVERT: b5 36 ARG cc_start: 0.9280 (ptp-170) cc_final: 0.8525 (ptp90) REVERT: b5 75 GLN cc_start: 0.8681 (tp40) cc_final: 0.8436 (tp40) REVERT: b5 105 ARG cc_start: 0.9524 (ptt180) cc_final: 0.9212 (ptt90) REVERT: b5 112 GLU cc_start: 0.9522 (mm-30) cc_final: 0.9210 (mm-30) REVERT: b5 122 ASP cc_start: 0.8718 (m-30) cc_final: 0.8448 (m-30) REVERT: b5 131 LYS cc_start: 0.9350 (mppt) cc_final: 0.8808 (tptp) REVERT: b5 136 MET cc_start: 0.9179 (mtp) cc_final: 0.8708 (mtp) REVERT: b5 137 MET cc_start: 0.9121 (mtm) cc_final: 0.8818 (mtm) REVERT: b5 249 ASN cc_start: 0.9445 (p0) cc_final: 0.9171 (p0) REVERT: b5 366 LEU cc_start: 0.9154 (mm) cc_final: 0.8866 (mm) REVERT: b5 499 GLU cc_start: 0.9247 (mt-10) cc_final: 0.8873 (mt-10) REVERT: A0 32 TYR cc_start: 0.8895 (m-80) cc_final: 0.8582 (m-80) REVERT: A0 34 PHE cc_start: 0.8808 (m-10) cc_final: 0.8238 (m-80) REVERT: A0 38 LYS cc_start: 0.9087 (tppt) cc_final: 0.8573 (tppt) REVERT: A0 61 GLU cc_start: 0.8420 (tm-30) cc_final: 0.8171 (tm-30) REVERT: A0 88 MET cc_start: 0.8495 (pmm) cc_final: 0.8257 (pmm) REVERT: A0 129 MET cc_start: 0.8812 (mmm) cc_final: 0.8525 (mmm) REVERT: A0 267 LEU cc_start: 0.8813 (pt) cc_final: 0.8604 (pt) REVERT: A0 269 ASP cc_start: 0.9164 (t0) cc_final: 0.8963 (t70) REVERT: A0 320 MET cc_start: 0.9067 (tpp) cc_final: 0.8772 (tpp) REVERT: A0 322 GLN cc_start: 0.8708 (pm20) cc_final: 0.8481 (pm20) REVERT: A0 328 LEU cc_start: 0.8799 (mm) cc_final: 0.8499 (mm) REVERT: A0 333 ASP cc_start: 0.9675 (m-30) cc_final: 0.9452 (m-30) REVERT: G0 32 TYR cc_start: 0.8355 (m-10) cc_final: 0.7732 (m-10) REVERT: G0 50 MET cc_start: 0.8356 (mmp) cc_final: 0.7592 (mmp) REVERT: G0 85 ASN cc_start: 0.8810 (t0) cc_final: 0.8430 (t0) REVERT: G0 96 GLU cc_start: 0.7073 (tt0) cc_final: 0.6638 (tt0) REVERT: G0 113 MET cc_start: 0.9415 (mmp) cc_final: 0.9198 (mmm) REVERT: G0 120 GLU cc_start: 0.9588 (tp30) cc_final: 0.9278 (tp30) REVERT: G0 142 MET cc_start: 0.8717 (pmm) cc_final: 0.7962 (pmm) REVERT: G0 148 ASP cc_start: 0.9329 (p0) cc_final: 0.9077 (p0) REVERT: G0 272 MET cc_start: 0.8842 (ppp) cc_final: 0.8152 (ppp) REVERT: G0 322 GLN cc_start: 0.8765 (pm20) cc_final: 0.8498 (pm20) REVERT: C0 50 MET cc_start: 0.5858 (mpp) cc_final: 0.5539 (tpt) REVERT: C0 97 ASP cc_start: 0.9569 (p0) cc_final: 0.8938 (p0) REVERT: C0 113 MET cc_start: 0.9492 (ptp) cc_final: 0.9212 (ptp) REVERT: C0 123 ILE cc_start: 0.9466 (tt) cc_final: 0.9183 (tt) REVERT: C0 200 PHE cc_start: 0.8730 (m-10) cc_final: 0.8351 (m-10) REVERT: C0 219 ASP cc_start: 0.9126 (m-30) cc_final: 0.8825 (p0) REVERT: C0 242 LYS cc_start: 0.9450 (mmmt) cc_final: 0.9174 (mmmt) REVERT: C0 272 MET cc_start: 0.9094 (ttm) cc_final: 0.8659 (ttm) REVERT: C0 292 ASP cc_start: 0.9193 (t0) cc_final: 0.8803 (t0) REVERT: C0 335 PHE cc_start: 0.8178 (m-10) cc_final: 0.7799 (m-10) REVERT: H0 75 PHE cc_start: 0.9424 (p90) cc_final: 0.9196 (p90) REVERT: H0 76 TYR cc_start: 0.9056 (m-10) cc_final: 0.8830 (m-10) REVERT: H0 77 LYS cc_start: 0.9353 (ptmt) cc_final: 0.8920 (ptmt) REVERT: I0 35 MET cc_start: 0.9007 (ppp) cc_final: 0.8649 (ppp) REVERT: I0 109 ILE cc_start: 0.8911 (mp) cc_final: 0.8008 (tp) REVERT: J0 35 MET cc_start: 0.8247 (mmm) cc_final: 0.7903 (mmm) REVERT: J0 62 LEU cc_start: 0.9656 (tp) cc_final: 0.9429 (tp) REVERT: J0 75 PHE cc_start: 0.9772 (p90) cc_final: 0.9183 (p90) REVERT: N0 46 LYS cc_start: 0.9391 (mmmt) cc_final: 0.9159 (tptt) REVERT: N0 50 TRP cc_start: 0.8986 (t60) cc_final: 0.8560 (t60) REVERT: N0 76 TYR cc_start: 0.8476 (m-80) cc_final: 0.8223 (m-80) REVERT: N0 81 PHE cc_start: 0.9542 (m-80) cc_final: 0.9156 (m-80) REVERT: A1 24 LEU cc_start: 0.9047 (mm) cc_final: 0.8733 (mm) REVERT: A1 154 MET cc_start: 0.9497 (mmt) cc_final: 0.9179 (mmt) REVERT: A1 272 MET cc_start: 0.9025 (tpt) cc_final: 0.8688 (tpp) REVERT: A1 327 MET cc_start: 0.8383 (ptp) cc_final: 0.8069 (mpp) REVERT: A1 336 VAL cc_start: 0.9293 (t) cc_final: 0.8991 (m) REVERT: G1 30 GLU cc_start: 0.8228 (mp0) cc_final: 0.7906 (mp0) REVERT: G1 61 GLU cc_start: 0.9099 (pm20) cc_final: 0.8537 (pm20) REVERT: G1 64 ARG cc_start: 0.7519 (mpt90) cc_final: 0.7242 (mmt90) REVERT: G1 88 MET cc_start: 0.9358 (pmm) cc_final: 0.8878 (pmm) REVERT: G1 106 TYR cc_start: 0.9255 (t80) cc_final: 0.9029 (t80) REVERT: G1 116 MET cc_start: 0.9489 (mmp) cc_final: 0.8957 (mmm) REVERT: G1 120 GLU cc_start: 0.9310 (tp30) cc_final: 0.8568 (tp30) REVERT: G1 290 ASP cc_start: 0.8321 (t0) cc_final: 0.7888 (t70) REVERT: C1 3 MET cc_start: 0.5803 (ttp) cc_final: 0.5501 (ttp) REVERT: C1 34 PHE cc_start: 0.7678 (m-80) cc_final: 0.7453 (m-80) REVERT: C1 113 MET cc_start: 0.9073 (mmt) cc_final: 0.8381 (tpp) REVERT: C1 121 LEU cc_start: 0.9803 (tp) cc_final: 0.9574 (tp) REVERT: C1 128 GLU cc_start: 0.8529 (tm-30) cc_final: 0.8229 (tm-30) REVERT: C1 139 LYS cc_start: 0.8892 (mptt) cc_final: 0.8671 (mmtt) REVERT: C1 154 MET cc_start: 0.9286 (mmt) cc_final: 0.8807 (mmt) REVERT: C1 197 ILE cc_start: 0.9185 (mt) cc_final: 0.8875 (mp) REVERT: C1 272 MET cc_start: 0.8042 (ppp) cc_final: 0.7518 (ppp) REVERT: H1 62 LEU cc_start: 0.9620 (tp) cc_final: 0.9261 (tp) REVERT: I1 39 MET cc_start: 0.8497 (ptp) cc_final: 0.8004 (ptm) REVERT: I1 76 TYR cc_start: 0.9340 (m-10) cc_final: 0.8963 (m-80) REVERT: I1 88 TRP cc_start: 0.8990 (m100) cc_final: 0.8581 (m100) REVERT: J1 5 GLU cc_start: 0.9169 (tt0) cc_final: 0.8955 (tm-30) REVERT: J1 13 GLN cc_start: 0.9154 (pt0) cc_final: 0.8622 (pt0) REVERT: J1 62 LEU cc_start: 0.9334 (tp) cc_final: 0.9008 (tp) REVERT: N1 35 MET cc_start: 0.9647 (mpp) cc_final: 0.9360 (mpp) REVERT: N1 41 ASP cc_start: 0.8000 (t0) cc_final: 0.7606 (t0) REVERT: N1 50 TRP cc_start: 0.8881 (t60) cc_final: 0.8080 (t60) REVERT: N1 67 ASP cc_start: 0.9487 (p0) cc_final: 0.9286 (p0) REVERT: N1 76 TYR cc_start: 0.9370 (m-80) cc_final: 0.8931 (m-80) REVERT: A2 113 MET cc_start: 0.9356 (ppp) cc_final: 0.8856 (ppp) REVERT: A2 129 MET cc_start: 0.9494 (tmm) cc_final: 0.9249 (tmm) REVERT: A2 304 TYR cc_start: 0.8670 (t80) cc_final: 0.8001 (t80) REVERT: A2 320 MET cc_start: 0.8905 (tpt) cc_final: 0.8579 (tpt) REVERT: G2 32 TYR cc_start: 0.7900 (m-10) cc_final: 0.7533 (m-10) REVERT: G2 34 PHE cc_start: 0.7450 (m-10) cc_final: 0.7243 (m-10) REVERT: G2 52 LEU cc_start: 0.8186 (pp) cc_final: 0.7874 (pp) REVERT: G2 64 ARG cc_start: 0.8782 (mpp80) cc_final: 0.8425 (ptp90) REVERT: G2 81 LYS cc_start: 0.8753 (tptt) cc_final: 0.7931 (tppt) REVERT: G2 112 ILE cc_start: 0.9528 (pt) cc_final: 0.9309 (pt) REVERT: G2 129 MET cc_start: 0.8985 (tpp) cc_final: 0.8422 (tpp) REVERT: G2 145 GLU cc_start: 0.9031 (tp30) cc_final: 0.8583 (tp30) REVERT: G2 153 ASP cc_start: 0.9113 (t0) cc_final: 0.8903 (t0) REVERT: G2 159 GLU cc_start: 0.8808 (pm20) cc_final: 0.8507 (pm20) REVERT: G2 216 GLU cc_start: 0.9259 (mp0) cc_final: 0.8972 (mp0) REVERT: G2 265 ASN cc_start: 0.9324 (p0) cc_final: 0.8827 (p0) REVERT: G2 272 MET cc_start: 0.8309 (mtt) cc_final: 0.7959 (mtt) REVERT: C2 32 TYR cc_start: 0.8617 (m-80) cc_final: 0.8350 (m-80) REVERT: C2 34 PHE cc_start: 0.8296 (m-80) cc_final: 0.7978 (m-80) REVERT: C2 92 ARG cc_start: 0.8820 (tmm-80) cc_final: 0.8312 (tpt-90) REVERT: C2 162 ILE cc_start: 0.9560 (tp) cc_final: 0.9342 (mm) REVERT: C2 187 TYR cc_start: 0.9071 (m-80) cc_final: 0.8349 (m-80) REVERT: C2 269 ASP cc_start: 0.9301 (p0) cc_final: 0.9092 (p0) REVERT: C2 272 MET cc_start: 0.8564 (tmm) cc_final: 0.8321 (tmm) REVERT: C2 328 LEU cc_start: 0.9035 (mm) cc_final: 0.8759 (mm) REVERT: I2 40 LEU cc_start: 0.9302 (mt) cc_final: 0.9098 (mm) REVERT: I2 62 LEU cc_start: 0.9405 (pp) cc_final: 0.9181 (pp) REVERT: I2 76 TYR cc_start: 0.8779 (m-80) cc_final: 0.8398 (m-80) REVERT: I2 84 GLU cc_start: 0.9401 (mp0) cc_final: 0.9020 (mp0) REVERT: J2 35 MET cc_start: 0.8973 (mpp) cc_final: 0.8756 (mpp) REVERT: J2 75 PHE cc_start: 0.9682 (p90) cc_final: 0.9305 (p90) REVERT: N2 76 TYR cc_start: 0.9136 (m-80) cc_final: 0.8865 (m-80) REVERT: N2 102 PHE cc_start: 0.9196 (m-80) cc_final: 0.8499 (m-80) REVERT: A3 28 PHE cc_start: 0.9225 (m-80) cc_final: 0.8802 (m-80) REVERT: A3 111 ILE cc_start: 0.9441 (tp) cc_final: 0.9227 (pt) REVERT: A3 113 MET cc_start: 0.9460 (ppp) cc_final: 0.9072 (ppp) REVERT: A3 116 MET cc_start: 0.8946 (ptp) cc_final: 0.8617 (ptt) REVERT: A3 139 LYS cc_start: 0.8944 (mmpt) cc_final: 0.8499 (mmmt) REVERT: A3 308 TRP cc_start: 0.8674 (p90) cc_final: 0.8205 (p90) REVERT: A3 333 ASP cc_start: 0.9373 (p0) cc_final: 0.9126 (p0) REVERT: G3 3 MET cc_start: 0.8740 (ppp) cc_final: 0.8235 (ppp) REVERT: G3 14 GLU cc_start: 0.8451 (tm-30) cc_final: 0.8145 (tm-30) REVERT: G3 50 MET cc_start: 0.8101 (mmm) cc_final: 0.7756 (mmm) REVERT: G3 116 MET cc_start: 0.9541 (mmp) cc_final: 0.9287 (mmp) REVERT: G3 129 MET cc_start: 0.9558 (tmm) cc_final: 0.9281 (tmm) REVERT: G3 308 TRP cc_start: 0.9476 (p90) cc_final: 0.8968 (p90) REVERT: G3 333 ASP cc_start: 0.9266 (m-30) cc_final: 0.8984 (m-30) REVERT: C3 34 PHE cc_start: 0.8142 (m-10) cc_final: 0.7942 (m-10) REVERT: C3 47 LEU cc_start: 0.9322 (mt) cc_final: 0.8943 (mp) REVERT: C3 50 MET cc_start: 0.1817 (ttp) cc_final: 0.0057 (tpt) REVERT: C3 95 ASP cc_start: 0.7765 (p0) cc_final: 0.7167 (p0) REVERT: C3 113 MET cc_start: 0.9103 (tmm) cc_final: 0.8765 (tmm) REVERT: C3 142 MET cc_start: 0.9261 (ttp) cc_final: 0.9015 (ttm) REVERT: C3 203 LYS cc_start: 0.9319 (tmmt) cc_final: 0.8932 (pttp) REVERT: C3 241 TYR cc_start: 0.8620 (m-80) cc_final: 0.8319 (m-10) REVERT: C3 272 MET cc_start: 0.8448 (tpp) cc_final: 0.7942 (tpt) REVERT: C3 284 THR cc_start: 0.9048 (p) cc_final: 0.8560 (p) REVERT: C3 292 ASP cc_start: 0.9455 (t0) cc_final: 0.8971 (t0) REVERT: H3 40 LEU cc_start: 0.8738 (tp) cc_final: 0.8475 (tp) REVERT: I3 75 PHE cc_start: 0.9313 (p90) cc_final: 0.8646 (p90) REVERT: I3 76 TYR cc_start: 0.8861 (m-10) cc_final: 0.8537 (m-10) REVERT: J3 15 ASN cc_start: 0.8351 (t0) cc_final: 0.7994 (t0) REVERT: J3 48 VAL cc_start: 0.9316 (t) cc_final: 0.9023 (t) REVERT: J3 75 PHE cc_start: 0.9646 (p90) cc_final: 0.9391 (p90) REVERT: J3 102 PHE cc_start: 0.8966 (m-80) cc_final: 0.8583 (m-80) REVERT: N3 20 HIS cc_start: 0.9240 (m90) cc_final: 0.8920 (m90) REVERT: N3 35 MET cc_start: 0.9373 (mpp) cc_final: 0.9018 (mpp) REVERT: N3 39 MET cc_start: 0.9047 (pmm) cc_final: 0.8692 (pmm) REVERT: N3 40 LEU cc_start: 0.9194 (pt) cc_final: 0.8824 (tp) REVERT: N3 45 ARG cc_start: 0.8598 (mmt90) cc_final: 0.7637 (ptt90) REVERT: N3 90 GLU cc_start: 0.9543 (tp30) cc_final: 0.9237 (tp30) REVERT: A4 43 GLN cc_start: 0.9228 (pm20) cc_final: 0.8935 (pp30) REVERT: A4 121 LEU cc_start: 0.9145 (tt) cc_final: 0.8862 (pp) REVERT: A4 129 MET cc_start: 0.9522 (tpp) cc_final: 0.9112 (tpp) REVERT: A4 187 TYR cc_start: 0.9421 (m-10) cc_final: 0.9036 (m-80) REVERT: A4 257 TYR cc_start: 0.8921 (p90) cc_final: 0.7923 (p90) REVERT: A4 339 GLN cc_start: 0.9272 (mm-40) cc_final: 0.8841 (mm-40) REVERT: G4 3 MET cc_start: 0.8380 (tmm) cc_final: 0.7765 (tmm) REVERT: G4 14 GLU cc_start: 0.9002 (pp20) cc_final: 0.8799 (pp20) REVERT: G4 85 ASN cc_start: 0.8396 (t0) cc_final: 0.8141 (t0) REVERT: G4 88 MET cc_start: 0.8870 (ptp) cc_final: 0.8093 (ptp) REVERT: G4 106 TYR cc_start: 0.9319 (t80) cc_final: 0.8853 (t80) REVERT: G4 128 GLU cc_start: 0.9159 (mm-30) cc_final: 0.8832 (tp30) REVERT: G4 132 VAL cc_start: 0.9733 (t) cc_final: 0.9277 (t) REVERT: G4 234 ASP cc_start: 0.7716 (t0) cc_final: 0.7384 (t0) REVERT: G4 320 MET cc_start: 0.8585 (mmm) cc_final: 0.7715 (mmm) REVERT: C4 22 LEU cc_start: 0.8716 (tt) cc_final: 0.8325 (tp) REVERT: C4 26 LEU cc_start: 0.9305 (mm) cc_final: 0.9041 (mm) REVERT: C4 34 PHE cc_start: 0.8145 (m-10) cc_final: 0.7700 (m-10) REVERT: C4 50 MET cc_start: 0.0302 (tpt) cc_final: -0.0585 (ttt) REVERT: C4 85 ASN cc_start: 0.8581 (m-40) cc_final: 0.8325 (m-40) REVERT: C4 106 TYR cc_start: 0.9120 (t80) cc_final: 0.8873 (t80) REVERT: C4 108 ARG cc_start: 0.9380 (ptm160) cc_final: 0.9045 (ptp-170) REVERT: C4 113 MET cc_start: 0.9690 (mmp) cc_final: 0.9377 (mmm) REVERT: C4 183 ASP cc_start: 0.9762 (m-30) cc_final: 0.9556 (m-30) REVERT: C4 233 LYS cc_start: 0.8355 (pttm) cc_final: 0.8065 (pttm) REVERT: C4 292 ASP cc_start: 0.9479 (t0) cc_final: 0.8955 (t0) REVERT: C4 306 LYS cc_start: 0.8639 (ttmt) cc_final: 0.8046 (ttmt) REVERT: I4 39 MET cc_start: 0.9104 (pmm) cc_final: 0.8804 (pmm) REVERT: I4 40 LEU cc_start: 0.8711 (tp) cc_final: 0.8194 (tp) REVERT: I4 82 ARG cc_start: 0.8541 (ptt90) cc_final: 0.8303 (ptt90) REVERT: J4 61 ILE cc_start: 0.9654 (mm) cc_final: 0.9211 (tp) REVERT: J4 84 GLU cc_start: 0.9262 (pm20) cc_final: 0.9048 (pm20) REVERT: N4 39 MET cc_start: 0.9437 (ptp) cc_final: 0.9183 (ptt) outliers start: 8 outliers final: 2 residues processed: 3068 average time/residue: 1.0070 time to fit residues: 5345.8870 Evaluate side-chains 2539 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2537 time to evaluate : 9.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 479 optimal weight: 2.9990 chunk 1283 optimal weight: 6.9990 chunk 281 optimal weight: 6.9990 chunk 837 optimal weight: 9.9990 chunk 351 optimal weight: 7.9990 chunk 1427 optimal weight: 9.9990 chunk 1184 optimal weight: 10.0000 chunk 660 optimal weight: 20.0000 chunk 118 optimal weight: 5.9990 chunk 472 optimal weight: 5.9990 chunk 749 optimal weight: 7.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 332 HIS B 407 GLN b 77 HIS b 372 GLN ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 77 HIS ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 410 GLN ** 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** ** W2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 15 HIS ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 90 HIS ** b2 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b2 270 GLN b2 407 GLN W3 27 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 145 HIS ** B3 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 57 ASN b3 148 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 407 GLN b3 462 GLN ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 372 GLN ** B4 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 34 GLN ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 340 ASN ** b4 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 487 GLN ** f5 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U5 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 77 HIS B5 235 HIS ** B5 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 75 GLN ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G0 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N0 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 160 ASN G1 307 ASN G1 339 GLN ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 82 HIS ** G2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A3 82 HIS ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 125 GLN G3 161 ASN ** C3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4 8 GLN ** G4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 339 GLN ** I4 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.2228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 120983 Z= 0.243 Angle : 0.680 18.368 163895 Z= 0.349 Chirality : 0.044 0.442 17781 Planarity : 0.005 0.110 21595 Dihedral : 5.381 67.774 16731 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 23.38 Ramachandran Plot: Outliers : 0.31 % Allowed : 10.44 % Favored : 89.25 % Rotamer: Outliers : 0.07 % Allowed : 2.80 % Favored : 97.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.15 % 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: -1.15 (0.07), residues: 15056 helix: 0.81 (0.08), residues: 4733 sheet: -0.83 (0.10), residues: 2753 loop : -1.81 (0.07), residues: 7570 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRPN2 88 HIS 0.010 0.001 HIS b 77 PHE 0.034 0.002 PHEb5 86 TYR 0.032 0.001 TYRG1 53 ARG 0.019 0.000 ARGW1 60 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3072 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 3067 time to evaluate : 10.022 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: W 18 MET cc_start: 0.9605 (mmp) cc_final: 0.9241 (mmm) REVERT: W 28 LYS cc_start: 0.8907 (tppt) cc_final: 0.8678 (tppt) REVERT: W 29 ASP cc_start: 0.8976 (p0) cc_final: 0.8637 (p0) REVERT: W 34 GLU cc_start: 0.9107 (tp30) cc_final: 0.8566 (tp30) REVERT: W 45 LYS cc_start: 0.9301 (mttm) cc_final: 0.9034 (mmtp) REVERT: W 49 GLU cc_start: 0.9245 (pt0) cc_final: 0.8934 (pt0) REVERT: W 67 TYR cc_start: 0.9152 (p90) cc_final: 0.8579 (p90) REVERT: w 3 ARG cc_start: 0.9649 (mmp80) cc_final: 0.9287 (mmp80) REVERT: w 16 ASP cc_start: 0.9545 (m-30) cc_final: 0.9330 (m-30) REVERT: w 34 GLU cc_start: 0.9384 (pt0) cc_final: 0.9144 (pt0) REVERT: w 47 ILE cc_start: 0.9536 (mm) cc_final: 0.9232 (mm) REVERT: w 51 GLU cc_start: 0.9215 (mt-10) cc_final: 0.8923 (mt-10) REVERT: w 56 MET cc_start: 0.8873 (ppp) cc_final: 0.8645 (ppp) REVERT: w 66 PHE cc_start: 0.9485 (m-80) cc_final: 0.8956 (m-80) REVERT: U 70 PHE cc_start: 0.8471 (m-10) cc_final: 0.8128 (m-10) REVERT: U 83 TRP cc_start: 0.8756 (m100) cc_final: 0.8469 (m100) REVERT: B 67 ASN cc_start: 0.9210 (t0) cc_final: 0.8894 (t0) REVERT: B 76 LEU cc_start: 0.9594 (mp) cc_final: 0.9157 (mp) REVERT: B 79 ASP cc_start: 0.8457 (m-30) cc_final: 0.8245 (m-30) REVERT: B 80 HIS cc_start: 0.9255 (m90) cc_final: 0.8574 (m90) REVERT: B 140 GLU cc_start: 0.8732 (pt0) cc_final: 0.8474 (pt0) REVERT: B 268 GLN cc_start: 0.9575 (tp40) cc_final: 0.9291 (tp-100) REVERT: B 269 LEU cc_start: 0.9516 (tt) cc_final: 0.9174 (tt) REVERT: B 273 ILE cc_start: 0.9597 (mm) cc_final: 0.9335 (mm) REVERT: B 277 MET cc_start: 0.9490 (tpt) cc_final: 0.8377 (tpp) REVERT: B 278 TYR cc_start: 0.9423 (m-80) cc_final: 0.9118 (m-80) REVERT: B 337 ASP cc_start: 0.9249 (m-30) cc_final: 0.8576 (m-30) REVERT: B 366 LEU cc_start: 0.9085 (mm) cc_final: 0.8865 (mm) REVERT: B 410 GLN cc_start: 0.9267 (mt0) cc_final: 0.8976 (mt0) REVERT: B 433 PHE cc_start: 0.9072 (m-80) cc_final: 0.8780 (m-80) REVERT: B 484 ASP cc_start: 0.9033 (m-30) cc_final: 0.8711 (m-30) REVERT: b 67 ASN cc_start: 0.9212 (t0) cc_final: 0.8590 (t0) REVERT: b 75 GLN cc_start: 0.8928 (tp-100) cc_final: 0.8073 (tm-30) REVERT: b 76 LEU cc_start: 0.9395 (mp) cc_final: 0.8991 (mp) REVERT: b 79 ASP cc_start: 0.8300 (m-30) cc_final: 0.7033 (m-30) REVERT: b 91 ARG cc_start: 0.8928 (mmp80) cc_final: 0.8692 (mmm160) REVERT: b 136 MET cc_start: 0.9367 (mpp) cc_final: 0.8577 (mpp) REVERT: b 137 MET cc_start: 0.9591 (mmm) cc_final: 0.9176 (mmm) REVERT: b 144 MET cc_start: 0.9490 (tpp) cc_final: 0.9195 (tpp) REVERT: b 215 MET cc_start: 0.9078 (mpp) cc_final: 0.8686 (mpp) REVERT: b 241 GLU cc_start: 0.8750 (pp20) cc_final: 0.8184 (pp20) REVERT: b 360 ARG cc_start: 0.8972 (mtm-85) cc_final: 0.8690 (ttm110) REVERT: b 459 LYS cc_start: 0.9493 (mptt) cc_final: 0.9081 (mmtm) REVERT: b 462 GLN cc_start: 0.9460 (mt0) cc_final: 0.9044 (mt0) REVERT: b 463 GLU cc_start: 0.9336 (pt0) cc_final: 0.9060 (pt0) REVERT: b 476 GLU cc_start: 0.9619 (tm-30) cc_final: 0.9134 (tm-30) REVERT: b 477 LYS cc_start: 0.9617 (ptpp) cc_final: 0.9328 (ptpp) REVERT: W1 16 ASP cc_start: 0.9548 (m-30) cc_final: 0.9334 (m-30) REVERT: W1 18 MET cc_start: 0.9435 (tpp) cc_final: 0.9232 (tpp) REVERT: W1 44 LYS cc_start: 0.9590 (mtmm) cc_final: 0.9234 (mtmm) REVERT: W1 61 ARG cc_start: 0.8817 (mtp85) cc_final: 0.8421 (mtp85) REVERT: w1 28 LYS cc_start: 0.9491 (tppt) cc_final: 0.8805 (tppt) REVERT: w1 29 ASP cc_start: 0.9108 (m-30) cc_final: 0.8805 (m-30) REVERT: w1 32 ARG cc_start: 0.8396 (ttm-80) cc_final: 0.8094 (ttm-80) REVERT: w1 45 LYS cc_start: 0.9571 (pttm) cc_final: 0.9357 (ptpp) REVERT: U1 6 HIS cc_start: 0.9384 (m-70) cc_final: 0.9077 (m170) REVERT: U1 38 ASP cc_start: 0.7108 (t0) cc_final: 0.6796 (t0) REVERT: U1 92 MET cc_start: 0.8724 (ppp) cc_final: 0.8498 (ppp) REVERT: U1 111 ASP cc_start: 0.9269 (m-30) cc_final: 0.9019 (m-30) REVERT: U1 116 ASP cc_start: 0.8145 (p0) cc_final: 0.7870 (p0) REVERT: U1 134 MET cc_start: 0.5872 (mpp) cc_final: 0.5171 (mpp) REVERT: B1 105 ARG cc_start: 0.9162 (ptp-170) cc_final: 0.8848 (ptp-170) REVERT: B1 122 ASP cc_start: 0.8156 (m-30) cc_final: 0.7809 (m-30) REVERT: B1 131 LYS cc_start: 0.9069 (mmpt) cc_final: 0.8837 (pttm) REVERT: B1 144 MET cc_start: 0.9268 (tpp) cc_final: 0.8977 (tpp) REVERT: B1 145 HIS cc_start: 0.9462 (t-90) cc_final: 0.9041 (t-90) REVERT: B1 154 GLN cc_start: 0.8876 (pp30) cc_final: 0.8615 (pp30) REVERT: B1 215 MET cc_start: 0.8591 (mpp) cc_final: 0.8132 (mpp) REVERT: B1 255 MET cc_start: 0.9256 (mtm) cc_final: 0.8809 (mtm) REVERT: B1 258 MET cc_start: 0.9001 (ppp) cc_final: 0.8720 (ppp) REVERT: B1 268 GLN cc_start: 0.9441 (tp-100) cc_final: 0.8811 (tp-100) REVERT: B1 349 ASN cc_start: 0.8537 (p0) cc_final: 0.8056 (p0) REVERT: B1 397 MET cc_start: 0.9314 (mmm) cc_final: 0.9018 (mmm) REVERT: B1 466 MET cc_start: 0.9689 (ttp) cc_final: 0.9204 (ttt) REVERT: B1 467 LEU cc_start: 0.9808 (mt) cc_final: 0.9445 (pp) REVERT: B1 478 GLU cc_start: 0.9380 (mm-30) cc_final: 0.9089 (mm-30) REVERT: B1 499 GLU cc_start: 0.9515 (tm-30) cc_final: 0.9308 (tm-30) REVERT: b1 75 GLN cc_start: 0.9727 (mm-40) cc_final: 0.9509 (mm-40) REVERT: b1 80 HIS cc_start: 0.8874 (m90) cc_final: 0.8052 (m90) REVERT: b1 137 MET cc_start: 0.9050 (mmt) cc_final: 0.8134 (mmm) REVERT: b1 171 MET cc_start: 0.7854 (mtt) cc_final: 0.7549 (ptt) REVERT: b1 187 ARG cc_start: 0.8368 (tpp80) cc_final: 0.8136 (tpp80) REVERT: b1 194 GLN cc_start: 0.8724 (tp40) cc_final: 0.8484 (tp40) REVERT: b1 204 TYR cc_start: 0.9252 (m-80) cc_final: 0.8798 (m-80) REVERT: b1 238 GLU cc_start: 0.9083 (tm-30) cc_final: 0.8600 (tm-30) REVERT: b1 251 PHE cc_start: 0.9746 (m-80) cc_final: 0.9492 (m-80) REVERT: b1 257 GLN cc_start: 0.9471 (mm-40) cc_final: 0.9139 (mp10) REVERT: b1 269 LEU cc_start: 0.9453 (tt) cc_final: 0.9146 (tt) REVERT: b1 270 GLN cc_start: 0.9601 (mt0) cc_final: 0.9183 (mt0) REVERT: b1 273 ILE cc_start: 0.9637 (mm) cc_final: 0.9407 (mm) REVERT: b1 277 MET cc_start: 0.8529 (ppp) cc_final: 0.8088 (ppp) REVERT: b1 329 LYS cc_start: 0.8915 (mttt) cc_final: 0.8534 (mtpt) REVERT: b1 355 GLU cc_start: 0.9207 (tm-30) cc_final: 0.8969 (tm-30) REVERT: b1 359 LEU cc_start: 0.9368 (mp) cc_final: 0.8970 (mp) REVERT: b1 410 GLN cc_start: 0.9357 (mp10) cc_final: 0.9134 (mm-40) REVERT: f2 16 ASP cc_start: 0.8783 (t70) cc_final: 0.8575 (t0) REVERT: f2 72 VAL cc_start: 0.9557 (m) cc_final: 0.9346 (p) REVERT: W2 21 LYS cc_start: 0.9044 (mtmm) cc_final: 0.8583 (mtmt) REVERT: W2 34 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8870 (mm-30) REVERT: W2 47 ILE cc_start: 0.9573 (mm) cc_final: 0.9304 (mm) REVERT: W2 51 GLU cc_start: 0.9631 (pt0) cc_final: 0.9160 (pt0) REVERT: w2 51 GLU cc_start: 0.9479 (tm-30) cc_final: 0.9067 (tm-30) REVERT: w2 56 MET cc_start: 0.8939 (mpp) cc_final: 0.8354 (mpp) REVERT: U2 134 MET cc_start: 0.7957 (pmm) cc_final: 0.7493 (pmm) REVERT: B2 49 LEU cc_start: 0.9683 (mm) cc_final: 0.9479 (mm) REVERT: B2 136 MET cc_start: 0.9282 (ptp) cc_final: 0.8892 (ptp) REVERT: B2 137 MET cc_start: 0.9103 (mmm) cc_final: 0.8561 (mmm) REVERT: B2 171 MET cc_start: 0.9285 (mmt) cc_final: 0.9064 (mmt) REVERT: B2 204 TYR cc_start: 0.8796 (m-80) cc_final: 0.8464 (m-80) REVERT: B2 277 MET cc_start: 0.9399 (ptp) cc_final: 0.9108 (ptp) REVERT: B2 278 TYR cc_start: 0.9289 (m-80) cc_final: 0.8782 (m-10) REVERT: B2 329 LYS cc_start: 0.9221 (pttm) cc_final: 0.8773 (pttp) REVERT: B2 370 TYR cc_start: 0.9029 (t80) cc_final: 0.8288 (t80) REVERT: B2 380 MET cc_start: 0.9078 (mtm) cc_final: 0.8563 (mtt) REVERT: B2 393 TRP cc_start: 0.9436 (t60) cc_final: 0.9089 (t60) REVERT: B2 411 MET cc_start: 0.8833 (pmm) cc_final: 0.8518 (pmm) REVERT: B2 414 CYS cc_start: 0.9243 (m) cc_final: 0.9017 (m) REVERT: B2 430 LYS cc_start: 0.9064 (mmtt) cc_final: 0.8862 (mmtp) REVERT: b2 31 PHE cc_start: 0.9088 (t80) cc_final: 0.8796 (t80) REVERT: b2 52 ASN cc_start: 0.8254 (t0) cc_final: 0.7582 (t0) REVERT: b2 93 SER cc_start: 0.8928 (m) cc_final: 0.8707 (p) REVERT: b2 136 MET cc_start: 0.9455 (mtp) cc_final: 0.9051 (mtp) REVERT: b2 137 MET cc_start: 0.9110 (mmm) cc_final: 0.8752 (mmm) REVERT: b2 150 GLU cc_start: 0.8375 (pm20) cc_final: 0.7554 (pm20) REVERT: b2 169 PHE cc_start: 0.8902 (m-80) cc_final: 0.8413 (m-80) REVERT: b2 233 PHE cc_start: 0.9183 (t80) cc_final: 0.8955 (t80) REVERT: b2 249 ASN cc_start: 0.8987 (p0) cc_final: 0.8751 (p0) REVERT: b2 260 MET cc_start: 0.9640 (mmt) cc_final: 0.9406 (mmp) REVERT: b2 265 GLN cc_start: 0.8857 (pp30) cc_final: 0.8628 (pp30) REVERT: b2 268 GLN cc_start: 0.9793 (tp40) cc_final: 0.9182 (tm-30) REVERT: b2 292 MET cc_start: 0.9658 (mpp) cc_final: 0.9311 (mpp) REVERT: b2 349 ASN cc_start: 0.9217 (p0) cc_final: 0.8806 (p0) REVERT: b2 380 MET cc_start: 0.6847 (mmm) cc_final: 0.6625 (mmm) REVERT: b2 384 THR cc_start: 0.9440 (p) cc_final: 0.9238 (p) REVERT: b2 397 MET cc_start: 0.8944 (mmp) cc_final: 0.8413 (mmm) REVERT: b2 442 TRP cc_start: 0.9161 (m100) cc_final: 0.8634 (m100) REVERT: b2 453 MET cc_start: 0.8935 (ptp) cc_final: 0.8607 (ptp) REVERT: b2 466 MET cc_start: 0.8906 (ppp) cc_final: 0.8548 (ppp) REVERT: f3 7 LEU cc_start: 0.9298 (tp) cc_final: 0.9072 (tp) REVERT: W3 27 GLN cc_start: 0.8782 (OUTLIER) cc_final: 0.8494 (tp40) REVERT: W3 51 GLU cc_start: 0.9591 (tt0) cc_final: 0.9344 (tp30) REVERT: W3 56 MET cc_start: 0.8104 (tmm) cc_final: 0.7844 (tmm) REVERT: W3 59 ARG cc_start: 0.9229 (tpt-90) cc_final: 0.8770 (mmm160) REVERT: w3 16 ASP cc_start: 0.9247 (m-30) cc_final: 0.9045 (m-30) REVERT: w3 18 MET cc_start: 0.9142 (tpp) cc_final: 0.8653 (tpp) REVERT: w3 27 GLN cc_start: 0.8257 (tm-30) cc_final: 0.8050 (tm-30) REVERT: U3 69 VAL cc_start: 0.8857 (t) cc_final: 0.8594 (p) REVERT: U3 92 MET cc_start: 0.8085 (ppp) cc_final: 0.7604 (ppp) REVERT: B3 78 GLN cc_start: 0.9233 (mt0) cc_final: 0.9016 (mt0) REVERT: B3 80 HIS cc_start: 0.8849 (m90) cc_final: 0.8158 (m90) REVERT: B3 175 LYS cc_start: 0.9013 (mtpt) cc_final: 0.8465 (tttt) REVERT: B3 258 MET cc_start: 0.9775 (mmm) cc_final: 0.9400 (mmm) REVERT: B3 277 MET cc_start: 0.9300 (tpp) cc_final: 0.9034 (tpp) REVERT: B3 342 GLN cc_start: 0.8551 (mp10) cc_final: 0.8282 (mp10) REVERT: B3 352 SER cc_start: 0.9507 (p) cc_final: 0.9041 (p) REVERT: B3 354 PHE cc_start: 0.9564 (t80) cc_final: 0.8935 (t80) REVERT: B3 356 GLN cc_start: 0.9460 (mm110) cc_final: 0.9142 (mm110) REVERT: B3 375 ARG cc_start: 0.8438 (mtt-85) cc_final: 0.7878 (mtm-85) REVERT: B3 380 MET cc_start: 0.7954 (ptm) cc_final: 0.7747 (ptp) REVERT: b3 75 GLN cc_start: 0.9611 (tp40) cc_final: 0.9317 (tp40) REVERT: b3 136 MET cc_start: 0.9421 (mpp) cc_final: 0.9178 (mpp) REVERT: b3 137 MET cc_start: 0.9250 (mmt) cc_final: 0.8722 (mmm) REVERT: b3 144 MET cc_start: 0.9256 (tmm) cc_final: 0.8682 (tmm) REVERT: b3 188 ASN cc_start: 0.9287 (m-40) cc_final: 0.8661 (p0) REVERT: b3 215 MET cc_start: 0.3470 (pmm) cc_final: 0.2980 (pmm) REVERT: b3 324 ARG cc_start: 0.9263 (mmm-85) cc_final: 0.8768 (mmm-85) REVERT: b3 325 LEU cc_start: 0.9429 (mt) cc_final: 0.8948 (mt) REVERT: b3 349 ASN cc_start: 0.8990 (p0) cc_final: 0.8359 (p0) REVERT: b3 351 TYR cc_start: 0.9218 (t80) cc_final: 0.8740 (t80) REVERT: b3 355 GLU cc_start: 0.9702 (mm-30) cc_final: 0.9283 (mm-30) REVERT: b3 397 MET cc_start: 0.8692 (mmp) cc_final: 0.8313 (mmm) REVERT: b3 411 MET cc_start: 0.9536 (mtm) cc_final: 0.8959 (mtt) REVERT: b3 475 TYR cc_start: 0.8475 (m-80) cc_final: 0.7983 (m-80) REVERT: b3 495 ARG cc_start: 0.9309 (ttm-80) cc_final: 0.9044 (tpp80) REVERT: b3 498 MET cc_start: 0.9245 (tmm) cc_final: 0.8942 (tmm) REVERT: W4 18 MET cc_start: 0.9442 (tpp) cc_final: 0.8982 (tpp) REVERT: W4 38 THR cc_start: 0.8653 (p) cc_final: 0.8367 (p) REVERT: w4 18 MET cc_start: 0.9041 (tpp) cc_final: 0.8619 (tpp) REVERT: w4 34 GLU cc_start: 0.8492 (tm-30) cc_final: 0.8089 (tm-30) REVERT: w4 36 THR cc_start: 0.9189 (t) cc_final: 0.8988 (t) REVERT: w4 56 MET cc_start: 0.8966 (mmp) cc_final: 0.8660 (mmm) REVERT: U4 4 MET cc_start: 0.8766 (tmm) cc_final: 0.7859 (tmm) REVERT: U4 111 ASP cc_start: 0.9197 (m-30) cc_final: 0.8373 (t0) REVERT: B4 25 HIS cc_start: 0.8394 (t-90) cc_final: 0.8145 (t-90) REVERT: B4 55 ARG cc_start: 0.9396 (ttm170) cc_final: 0.8478 (mtp85) REVERT: B4 75 GLN cc_start: 0.8900 (tp-100) cc_final: 0.8302 (tp-100) REVERT: B4 78 GLN cc_start: 0.9418 (tt0) cc_final: 0.9179 (tt0) REVERT: B4 109 ARG cc_start: 0.9452 (tmt170) cc_final: 0.9024 (tpt90) REVERT: B4 115 TRP cc_start: 0.8998 (t-100) cc_final: 0.8694 (t-100) REVERT: B4 136 MET cc_start: 0.9040 (mtp) cc_final: 0.8442 (mtp) REVERT: B4 137 MET cc_start: 0.9428 (tpt) cc_final: 0.9065 (tmm) REVERT: B4 144 MET cc_start: 0.9336 (ppp) cc_final: 0.8863 (ppp) REVERT: B4 145 HIS cc_start: 0.9209 (t-90) cc_final: 0.8106 (t-90) REVERT: B4 176 ARG cc_start: 0.9072 (mmp-170) cc_final: 0.8355 (mmm-85) REVERT: B4 211 TYR cc_start: 0.8462 (t80) cc_final: 0.7995 (t80) REVERT: B4 236 VAL cc_start: 0.9445 (t) cc_final: 0.8821 (t) REVERT: B4 255 MET cc_start: 0.9571 (pmm) cc_final: 0.9329 (pmm) REVERT: B4 277 MET cc_start: 0.8952 (tpp) cc_final: 0.8264 (tpp) REVERT: B4 281 THR cc_start: 0.8609 (p) cc_final: 0.8365 (p) REVERT: B4 283 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8494 (mm-30) REVERT: B4 285 GLU cc_start: 0.9496 (tm-30) cc_final: 0.9241 (tm-30) REVERT: B4 337 ASP cc_start: 0.8787 (m-30) cc_final: 0.8533 (m-30) REVERT: B4 380 MET cc_start: 0.8163 (ttt) cc_final: 0.7865 (tpp) REVERT: B4 396 PHE cc_start: 0.9392 (m-10) cc_final: 0.9044 (m-80) REVERT: B4 397 MET cc_start: 0.9133 (mmm) cc_final: 0.8831 (mmm) REVERT: B4 401 LYS cc_start: 0.9592 (tmtt) cc_final: 0.9246 (tptp) REVERT: B4 466 MET cc_start: 0.9628 (ttp) cc_final: 0.9405 (ttp) REVERT: B4 488 GLU cc_start: 0.9304 (mt-10) cc_final: 0.9068 (mt-10) REVERT: b4 52 ASN cc_start: 0.9368 (m110) cc_final: 0.8533 (t0) REVERT: b4 69 TYR cc_start: 0.9631 (m-10) cc_final: 0.9305 (m-80) REVERT: b4 110 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8901 (mt-10) REVERT: b4 136 MET cc_start: 0.9232 (mtt) cc_final: 0.8685 (mtt) REVERT: b4 137 MET cc_start: 0.9321 (mmt) cc_final: 0.9033 (mmm) REVERT: b4 151 LEU cc_start: 0.8689 (pp) cc_final: 0.8481 (pp) REVERT: b4 152 PHE cc_start: 0.7985 (m-80) cc_final: 0.7167 (m-80) REVERT: b4 255 MET cc_start: 0.9794 (ptp) cc_final: 0.9355 (pmm) REVERT: b4 271 SER cc_start: 0.9003 (p) cc_final: 0.8636 (p) REVERT: b4 289 GLN cc_start: 0.8831 (tp-100) cc_final: 0.8581 (tp-100) REVERT: b4 340 ASN cc_start: 0.8845 (m110) cc_final: 0.8590 (m-40) REVERT: b4 397 MET cc_start: 0.8925 (mmp) cc_final: 0.8718 (mmm) REVERT: b4 410 GLN cc_start: 0.8521 (tm-30) cc_final: 0.8129 (tm-30) REVERT: b4 411 MET cc_start: 0.9555 (ptp) cc_final: 0.9347 (ptp) REVERT: b4 489 ILE cc_start: 0.9600 (mm) cc_final: 0.9292 (mm) REVERT: f5 4 PHE cc_start: 0.7094 (t80) cc_final: 0.6792 (t80) REVERT: w5 11 ARG cc_start: 0.9597 (ttm-80) cc_final: 0.9273 (ttm110) REVERT: w5 44 LYS cc_start: 0.9539 (mtmm) cc_final: 0.9151 (mtmm) REVERT: w5 45 LYS cc_start: 0.9706 (ptpp) cc_final: 0.9368 (ptpp) REVERT: w5 52 VAL cc_start: 0.9540 (t) cc_final: 0.9226 (t) REVERT: B5 67 ASN cc_start: 0.9262 (t0) cc_final: 0.8925 (t0) REVERT: B5 78 GLN cc_start: 0.9166 (mm-40) cc_final: 0.8585 (mm-40) REVERT: B5 136 MET cc_start: 0.9283 (mtt) cc_final: 0.9044 (mtt) REVERT: B5 181 ASN cc_start: 0.9750 (m-40) cc_final: 0.9334 (t0) REVERT: B5 209 ASP cc_start: 0.8988 (p0) cc_final: 0.8712 (p0) REVERT: B5 211 TYR cc_start: 0.8787 (t80) cc_final: 0.7938 (t80) REVERT: B5 238 GLU cc_start: 0.9131 (tm-30) cc_final: 0.8453 (tm-30) REVERT: B5 258 MET cc_start: 0.9628 (mmm) cc_final: 0.9361 (mmp) REVERT: B5 268 GLN cc_start: 0.9644 (tp40) cc_final: 0.9356 (tp40) REVERT: B5 283 GLU cc_start: 0.8761 (tp30) cc_final: 0.8471 (tp30) REVERT: B5 340 ASN cc_start: 0.9447 (m-40) cc_final: 0.9231 (m-40) REVERT: B5 393 TRP cc_start: 0.9519 (t-100) cc_final: 0.8860 (t-100) REVERT: B5 397 MET cc_start: 0.9450 (mtm) cc_final: 0.9170 (mtm) REVERT: B5 399 ARG cc_start: 0.9346 (mmp80) cc_final: 0.9034 (mmp80) REVERT: b5 25 HIS cc_start: 0.8981 (m90) cc_final: 0.8672 (m90) REVERT: b5 36 ARG cc_start: 0.9275 (ptp-170) cc_final: 0.8516 (ptp90) REVERT: b5 75 GLN cc_start: 0.8563 (tp-100) cc_final: 0.8329 (tp40) REVERT: b5 85 PHE cc_start: 0.9099 (p90) cc_final: 0.8664 (p90) REVERT: b5 105 ARG cc_start: 0.9492 (ptt180) cc_final: 0.9284 (ptt90) REVERT: b5 112 GLU cc_start: 0.9451 (mm-30) cc_final: 0.9091 (mm-30) REVERT: b5 122 ASP cc_start: 0.8681 (m-30) cc_final: 0.8402 (m-30) REVERT: b5 131 LYS cc_start: 0.9390 (mppt) cc_final: 0.8845 (tptp) REVERT: b5 136 MET cc_start: 0.9246 (mtp) cc_final: 0.8786 (mtp) REVERT: b5 137 MET cc_start: 0.9119 (mtm) cc_final: 0.8796 (mtm) REVERT: b5 249 ASN cc_start: 0.9447 (p0) cc_final: 0.9184 (p0) REVERT: b5 366 LEU cc_start: 0.9185 (mm) cc_final: 0.8886 (mm) REVERT: b5 411 MET cc_start: 0.9438 (mmm) cc_final: 0.9216 (mmt) REVERT: b5 453 MET cc_start: 0.8686 (ptm) cc_final: 0.8176 (ptm) REVERT: b5 499 GLU cc_start: 0.9249 (mt-10) cc_final: 0.8875 (mt-10) REVERT: A0 32 TYR cc_start: 0.8772 (m-80) cc_final: 0.8495 (m-80) REVERT: A0 34 PHE cc_start: 0.8835 (m-10) cc_final: 0.8243 (m-80) REVERT: A0 88 MET cc_start: 0.8532 (pmm) cc_final: 0.8261 (pmm) REVERT: A0 129 MET cc_start: 0.8828 (mmm) cc_final: 0.8540 (mmm) REVERT: A0 269 ASP cc_start: 0.9178 (t0) cc_final: 0.8975 (t70) REVERT: A0 328 LEU cc_start: 0.8750 (mm) cc_final: 0.8496 (mm) REVERT: A0 333 ASP cc_start: 0.9675 (m-30) cc_final: 0.9431 (m-30) REVERT: G0 32 TYR cc_start: 0.8315 (m-10) cc_final: 0.7626 (m-10) REVERT: G0 50 MET cc_start: 0.8395 (mmp) cc_final: 0.7593 (mmp) REVERT: G0 85 ASN cc_start: 0.8820 (t0) cc_final: 0.8457 (t0) REVERT: G0 96 GLU cc_start: 0.7041 (tt0) cc_final: 0.6611 (tt0) REVERT: G0 113 MET cc_start: 0.9436 (mmp) cc_final: 0.9150 (mmm) REVERT: G0 120 GLU cc_start: 0.9591 (tp30) cc_final: 0.9263 (tp30) REVERT: G0 139 LYS cc_start: 0.9128 (mmmt) cc_final: 0.8894 (mmmt) REVERT: G0 148 ASP cc_start: 0.9325 (p0) cc_final: 0.9075 (p0) REVERT: G0 154 MET cc_start: 0.7640 (mmm) cc_final: 0.7274 (mmm) REVERT: G0 244 MET cc_start: 0.8903 (tpp) cc_final: 0.8518 (tpp) REVERT: G0 272 MET cc_start: 0.8683 (ppp) cc_final: 0.7994 (ppp) REVERT: G0 320 MET cc_start: 0.8669 (tpt) cc_final: 0.7613 (mmm) REVERT: G0 322 GLN cc_start: 0.8546 (pm20) cc_final: 0.7897 (pm20) REVERT: C0 50 MET cc_start: 0.5935 (mpp) cc_final: 0.5507 (tpt) REVERT: C0 97 ASP cc_start: 0.9558 (p0) cc_final: 0.8923 (p0) REVERT: C0 109 ARG cc_start: 0.9363 (mmm-85) cc_final: 0.8775 (mmm160) REVERT: C0 113 MET cc_start: 0.9508 (ptp) cc_final: 0.7909 (ptm) REVERT: C0 123 ILE cc_start: 0.9396 (tt) cc_final: 0.9049 (tt) REVERT: C0 219 ASP cc_start: 0.9111 (m-30) cc_final: 0.8813 (p0) REVERT: C0 242 LYS cc_start: 0.9429 (mmmt) cc_final: 0.9143 (mmmt) REVERT: C0 270 ASN cc_start: 0.9176 (m-40) cc_final: 0.8905 (m-40) REVERT: C0 272 MET cc_start: 0.9079 (ttm) cc_final: 0.8804 (ttm) REVERT: C0 292 ASP cc_start: 0.9208 (t0) cc_final: 0.8802 (t0) REVERT: C0 329 LEU cc_start: 0.8667 (tp) cc_final: 0.7474 (tp) REVERT: C0 335 PHE cc_start: 0.8210 (m-80) cc_final: 0.7926 (m-10) REVERT: H0 75 PHE cc_start: 0.9425 (p90) cc_final: 0.9191 (p90) REVERT: H0 76 TYR cc_start: 0.9076 (m-10) cc_final: 0.8856 (m-10) REVERT: H0 77 LYS cc_start: 0.9342 (ptmt) cc_final: 0.9042 (ptmt) REVERT: I0 35 MET cc_start: 0.9171 (ppp) cc_final: 0.8782 (ppp) REVERT: I0 109 ILE cc_start: 0.8901 (mp) cc_final: 0.8002 (tp) REVERT: J0 35 MET cc_start: 0.8232 (mmm) cc_final: 0.7959 (mmm) REVERT: J0 62 LEU cc_start: 0.9634 (tp) cc_final: 0.9386 (tp) REVERT: J0 75 PHE cc_start: 0.9775 (p90) cc_final: 0.9198 (p90) REVERT: N0 46 LYS cc_start: 0.9413 (mmmt) cc_final: 0.9189 (tptt) REVERT: N0 50 TRP cc_start: 0.8960 (t60) cc_final: 0.8525 (t60) REVERT: N0 76 TYR cc_start: 0.8564 (m-80) cc_final: 0.8242 (m-80) REVERT: N0 81 PHE cc_start: 0.9535 (m-80) cc_final: 0.9170 (m-80) REVERT: A1 34 PHE cc_start: 0.8718 (m-10) cc_final: 0.8242 (m-80) REVERT: A1 154 MET cc_start: 0.9482 (mmt) cc_final: 0.9173 (mmt) REVERT: A1 272 MET cc_start: 0.8978 (tpt) cc_final: 0.8682 (tpp) REVERT: A1 327 MET cc_start: 0.8393 (ptp) cc_final: 0.8045 (mpp) REVERT: G1 30 GLU cc_start: 0.8335 (mp0) cc_final: 0.8012 (mp0) REVERT: G1 61 GLU cc_start: 0.9114 (pm20) cc_final: 0.8559 (pm20) REVERT: G1 64 ARG cc_start: 0.7636 (mpt90) cc_final: 0.7313 (mmt90) REVERT: G1 106 TYR cc_start: 0.9256 (t80) cc_final: 0.8983 (t80) REVERT: G1 116 MET cc_start: 0.9487 (mmp) cc_final: 0.8958 (mmm) REVERT: G1 216 GLU cc_start: 0.9406 (pp20) cc_final: 0.9182 (pp20) REVERT: G1 290 ASP cc_start: 0.8051 (t0) cc_final: 0.7647 (t0) REVERT: G1 292 ASP cc_start: 0.9178 (t0) cc_final: 0.8824 (t0) REVERT: G1 318 PHE cc_start: 0.9167 (m-10) cc_final: 0.8926 (m-10) REVERT: C1 50 MET cc_start: 0.7600 (pmm) cc_final: 0.7127 (tpt) REVERT: C1 112 ILE cc_start: 0.9799 (pt) cc_final: 0.9528 (pt) REVERT: C1 113 MET cc_start: 0.9148 (mmt) cc_final: 0.8875 (mmm) REVERT: C1 128 GLU cc_start: 0.8612 (tm-30) cc_final: 0.8206 (tm-30) REVERT: C1 139 LYS cc_start: 0.8819 (mptt) cc_final: 0.8576 (mmtt) REVERT: C1 154 MET cc_start: 0.9292 (mmt) cc_final: 0.8853 (mmt) REVERT: C1 197 ILE cc_start: 0.9193 (mt) cc_final: 0.8922 (mp) REVERT: C1 272 MET cc_start: 0.8171 (ppp) cc_final: 0.7837 (tmm) REVERT: H1 62 LEU cc_start: 0.9629 (tp) cc_final: 0.9383 (tp) REVERT: I1 39 MET cc_start: 0.8543 (ptp) cc_final: 0.8050 (ptm) REVERT: I1 76 TYR cc_start: 0.9308 (m-10) cc_final: 0.8929 (m-80) REVERT: I1 88 TRP cc_start: 0.8995 (m100) cc_final: 0.8573 (m100) REVERT: J1 62 LEU cc_start: 0.9339 (tp) cc_final: 0.9008 (tp) REVERT: N1 35 MET cc_start: 0.9636 (mpp) cc_final: 0.9370 (mpp) REVERT: N1 39 MET cc_start: 0.9305 (ptp) cc_final: 0.8940 (ptm) REVERT: N1 41 ASP cc_start: 0.8071 (t0) cc_final: 0.7646 (t0) REVERT: N1 62 LEU cc_start: 0.9422 (tp) cc_final: 0.8943 (tp) REVERT: N1 76 TYR cc_start: 0.9340 (m-80) cc_final: 0.8942 (m-80) REVERT: A2 113 MET cc_start: 0.9385 (ppp) cc_final: 0.8909 (ppp) REVERT: A2 129 MET cc_start: 0.9500 (tmm) cc_final: 0.9223 (tmm) REVERT: A2 142 MET cc_start: 0.4565 (tpt) cc_final: 0.4120 (tpt) REVERT: A2 304 TYR cc_start: 0.8687 (t80) cc_final: 0.8021 (t80) REVERT: A2 320 MET cc_start: 0.8929 (tpt) cc_final: 0.8644 (tpt) REVERT: G2 32 TYR cc_start: 0.7954 (m-80) cc_final: 0.7603 (m-10) REVERT: G2 52 LEU cc_start: 0.8225 (pp) cc_final: 0.7980 (pp) REVERT: G2 64 ARG cc_start: 0.8792 (mpp80) cc_final: 0.8425 (ptp90) REVERT: G2 116 MET cc_start: 0.9441 (mmp) cc_final: 0.9210 (mmp) REVERT: G2 153 ASP cc_start: 0.9062 (t0) cc_final: 0.8733 (t0) REVERT: G2 159 GLU cc_start: 0.8802 (pm20) cc_final: 0.8509 (pm20) REVERT: G2 265 ASN cc_start: 0.9362 (p0) cc_final: 0.8872 (p0) REVERT: G2 272 MET cc_start: 0.8304 (mtt) cc_final: 0.7947 (mtt) REVERT: C2 32 TYR cc_start: 0.8671 (m-80) cc_final: 0.8394 (m-80) REVERT: C2 34 PHE cc_start: 0.8301 (m-80) cc_final: 0.7967 (m-80) REVERT: C2 162 ILE cc_start: 0.9572 (tp) cc_final: 0.9332 (mm) REVERT: C2 187 TYR cc_start: 0.9074 (m-80) cc_final: 0.8366 (m-80) REVERT: C2 269 ASP cc_start: 0.9306 (p0) cc_final: 0.9086 (p0) REVERT: C2 272 MET cc_start: 0.8554 (tmm) cc_final: 0.8309 (tmm) REVERT: I2 62 LEU cc_start: 0.9381 (pp) cc_final: 0.9146 (pp) REVERT: I2 76 TYR cc_start: 0.8771 (m-80) cc_final: 0.8355 (m-80) REVERT: I2 84 GLU cc_start: 0.9424 (mp0) cc_final: 0.9036 (mp0) REVERT: J2 35 MET cc_start: 0.8946 (mpp) cc_final: 0.8739 (mpp) REVERT: J2 75 PHE cc_start: 0.9685 (p90) cc_final: 0.9304 (p90) REVERT: N2 76 TYR cc_start: 0.9136 (m-80) cc_final: 0.8853 (m-80) REVERT: N2 102 PHE cc_start: 0.9194 (m-80) cc_final: 0.8519 (m-80) REVERT: A3 28 PHE cc_start: 0.9230 (m-80) cc_final: 0.8861 (m-80) REVERT: A3 32 TYR cc_start: 0.8622 (m-80) cc_final: 0.8114 (m-80) REVERT: A3 111 ILE cc_start: 0.9452 (tp) cc_final: 0.9234 (pt) REVERT: A3 113 MET cc_start: 0.9466 (ppp) cc_final: 0.9091 (ppp) REVERT: A3 116 MET cc_start: 0.8934 (ptp) cc_final: 0.8616 (ptt) REVERT: A3 129 MET cc_start: 0.9477 (tmm) cc_final: 0.9269 (tmm) REVERT: A3 154 MET cc_start: 0.8544 (ppp) cc_final: 0.8272 (ppp) REVERT: A3 333 ASP cc_start: 0.9350 (p0) cc_final: 0.9075 (p0) REVERT: G3 3 MET cc_start: 0.8671 (ppp) cc_final: 0.8017 (ppp) REVERT: G3 14 GLU cc_start: 0.8472 (tm-30) cc_final: 0.8178 (tm-30) REVERT: G3 50 MET cc_start: 0.8175 (mmm) cc_final: 0.7974 (mmm) REVERT: G3 116 MET cc_start: 0.9538 (mmp) cc_final: 0.9292 (mmp) REVERT: G3 129 MET cc_start: 0.9566 (tmm) cc_final: 0.9282 (tmm) REVERT: G3 183 ASP cc_start: 0.9322 (m-30) cc_final: 0.8984 (t0) REVERT: G3 234 ASP cc_start: 0.9306 (t0) cc_final: 0.9084 (t0) REVERT: G3 272 MET cc_start: 0.7856 (mmm) cc_final: 0.7600 (mmm) REVERT: G3 308 TRP cc_start: 0.9480 (p90) cc_final: 0.8957 (p90) REVERT: G3 333 ASP cc_start: 0.9255 (m-30) cc_final: 0.8994 (m-30) REVERT: C3 34 PHE cc_start: 0.8137 (m-10) cc_final: 0.7905 (m-10) REVERT: C3 47 LEU cc_start: 0.9319 (mt) cc_final: 0.8982 (mp) REVERT: C3 50 MET cc_start: 0.1268 (ttp) cc_final: -0.0525 (tpt) REVERT: C3 142 MET cc_start: 0.9306 (ttp) cc_final: 0.9051 (ttt) REVERT: C3 212 LYS cc_start: 0.9697 (tmtt) cc_final: 0.9218 (tptp) REVERT: C3 216 GLU cc_start: 0.8770 (pp20) cc_final: 0.8335 (pp20) REVERT: C3 241 TYR cc_start: 0.8575 (m-80) cc_final: 0.8267 (m-10) REVERT: C3 269 ASP cc_start: 0.8650 (p0) cc_final: 0.8416 (p0) REVERT: C3 284 THR cc_start: 0.9038 (p) cc_final: 0.8530 (p) REVERT: C3 290 ASP cc_start: 0.8993 (t70) cc_final: 0.8757 (t70) REVERT: C3 320 MET cc_start: 0.9109 (tpt) cc_final: 0.8180 (tpt) REVERT: H3 40 LEU cc_start: 0.8463 (tp) cc_final: 0.8132 (tp) REVERT: I3 75 PHE cc_start: 0.9333 (p90) cc_final: 0.8596 (p90) REVERT: I3 76 TYR cc_start: 0.8937 (m-10) cc_final: 0.8373 (m-10) REVERT: J3 15 ASN cc_start: 0.8313 (t0) cc_final: 0.7980 (t0) REVERT: J3 48 VAL cc_start: 0.9296 (t) cc_final: 0.9014 (t) REVERT: J3 75 PHE cc_start: 0.9657 (p90) cc_final: 0.9394 (p90) REVERT: J3 102 PHE cc_start: 0.8970 (m-80) cc_final: 0.8584 (m-80) REVERT: N3 20 HIS cc_start: 0.9235 (m90) cc_final: 0.8920 (m90) REVERT: N3 35 MET cc_start: 0.9363 (mpp) cc_final: 0.9026 (mpp) REVERT: N3 40 LEU cc_start: 0.9198 (pt) cc_final: 0.8822 (pt) REVERT: N3 45 ARG cc_start: 0.8707 (mmt90) cc_final: 0.7983 (ptt90) REVERT: N3 90 GLU cc_start: 0.9551 (tp30) cc_final: 0.9302 (tm-30) REVERT: A4 34 PHE cc_start: 0.8849 (m-80) cc_final: 0.8646 (m-80) REVERT: A4 43 GLN cc_start: 0.9230 (pm20) cc_final: 0.8925 (pp30) REVERT: A4 53 TYR cc_start: 0.8436 (m-80) cc_final: 0.7879 (m-80) REVERT: A4 113 MET cc_start: 0.9731 (mmp) cc_final: 0.9487 (mmm) REVERT: A4 129 MET cc_start: 0.9533 (tpp) cc_final: 0.9223 (tpp) REVERT: A4 153 ASP cc_start: 0.9118 (t70) cc_final: 0.8575 (p0) REVERT: A4 339 GLN cc_start: 0.9341 (mm-40) cc_final: 0.8950 (mm-40) REVERT: G4 50 MET cc_start: 0.7104 (mmt) cc_final: 0.6234 (mmt) REVERT: G4 85 ASN cc_start: 0.8468 (t0) cc_final: 0.8220 (t0) REVERT: G4 88 MET cc_start: 0.9154 (ptp) cc_final: 0.8063 (ptp) REVERT: G4 106 TYR cc_start: 0.9231 (t80) cc_final: 0.8808 (t80) REVERT: G4 112 ILE cc_start: 0.9645 (mm) cc_final: 0.9418 (mm) REVERT: G4 116 MET cc_start: 0.9516 (mmp) cc_final: 0.9281 (mmp) REVERT: G4 128 GLU cc_start: 0.9208 (mm-30) cc_final: 0.8857 (tp30) REVERT: G4 132 VAL cc_start: 0.9736 (t) cc_final: 0.9268 (t) REVERT: G4 215 LYS cc_start: 0.9631 (mtmm) cc_final: 0.9126 (pttm) REVERT: G4 234 ASP cc_start: 0.7683 (t0) cc_final: 0.7429 (t0) REVERT: G4 320 MET cc_start: 0.8574 (mmm) cc_final: 0.7474 (mmm) REVERT: C4 22 LEU cc_start: 0.8744 (tt) cc_final: 0.8324 (tp) REVERT: C4 26 LEU cc_start: 0.9269 (mm) cc_final: 0.9011 (mm) REVERT: C4 34 PHE cc_start: 0.8151 (m-10) cc_final: 0.7682 (m-10) REVERT: C4 50 MET cc_start: 0.0301 (tpt) cc_final: -0.0419 (ttt) REVERT: C4 106 TYR cc_start: 0.9131 (t80) cc_final: 0.8891 (t80) REVERT: C4 113 MET cc_start: 0.9679 (mmp) cc_final: 0.9372 (mmm) REVERT: C4 154 MET cc_start: 0.9162 (ttm) cc_final: 0.8767 (ttm) REVERT: C4 233 LYS cc_start: 0.8355 (pttm) cc_final: 0.8054 (pttm) REVERT: C4 292 ASP cc_start: 0.9492 (t0) cc_final: 0.8924 (t0) REVERT: C4 306 LYS cc_start: 0.8631 (ttmt) cc_final: 0.8329 (ttmt) REVERT: H4 108 SER cc_start: 0.9601 (t) cc_final: 0.9335 (p) REVERT: I4 39 MET cc_start: 0.9134 (pmm) cc_final: 0.8687 (pmm) REVERT: I4 40 LEU cc_start: 0.8721 (tp) cc_final: 0.8193 (tp) REVERT: I4 85 ASP cc_start: 0.8807 (p0) cc_final: 0.8590 (p0) REVERT: J4 61 ILE cc_start: 0.9662 (mm) cc_final: 0.9218 (tp) REVERT: N4 39 MET cc_start: 0.9410 (ptp) cc_final: 0.9165 (ptt) REVERT: N4 76 TYR cc_start: 0.8366 (m-80) cc_final: 0.8023 (m-80) outliers start: 5 outliers final: 1 residues processed: 3070 average time/residue: 0.9961 time to fit residues: 5308.2614 Evaluate side-chains 2509 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2507 time to evaluate : 9.580 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 1375 optimal weight: 7.9990 chunk 160 optimal weight: 7.9990 chunk 813 optimal weight: 40.0000 chunk 1042 optimal weight: 3.9990 chunk 807 optimal weight: 8.9990 chunk 1201 optimal weight: 6.9990 chunk 796 optimal weight: 20.0000 chunk 1421 optimal weight: 30.0000 chunk 889 optimal weight: 3.9990 chunk 866 optimal weight: 7.9990 chunk 656 optimal weight: 7.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 407 GLN B 487 GLN ** b 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 39 ASN b 77 HIS ** b 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1 54 GLN ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 376 ASN ** b1 390 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** ** W2 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 90 HIS b2 270 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 148 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 462 GLN ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f5 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 145 HIS ** b5 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b5 376 ASN ** G0 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N0 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1 160 ASN G1 161 ASN ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1 130 GLN ** C1 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 115 ASN ** G2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 125 GLN G3 161 ASN ** C3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C3 339 GLN ** H3 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4 164 GLN ** G4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 85 ASN ** C4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4 9 HIS ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.2348 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 120983 Z= 0.254 Angle : 0.695 15.276 163895 Z= 0.357 Chirality : 0.044 0.366 17781 Planarity : 0.005 0.114 21595 Dihedral : 5.456 67.743 16731 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 24.03 Ramachandran Plot: Outliers : 0.31 % Allowed : 10.72 % Favored : 88.97 % Rotamer: Outliers : 0.06 % Allowed : 2.22 % Favored : 97.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.16 % 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: -1.20 (0.07), residues: 15056 helix: 0.75 (0.08), residues: 4741 sheet: -0.79 (0.10), residues: 2759 loop : -1.85 (0.07), residues: 7556 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRPA2 170 HIS 0.010 0.001 HIS U 66 PHE 0.064 0.002 PHE U 39 TYR 0.038 0.002 TYRA0 187 ARG 0.012 0.000 ARGC3 64 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3046 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3043 time to evaluate : 9.760 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 4 PHE cc_start: 0.8751 (m-80) cc_final: 0.8505 (p90) REVERT: W 18 MET cc_start: 0.9632 (mmp) cc_final: 0.9307 (mmm) REVERT: W 28 LYS cc_start: 0.8929 (tppt) cc_final: 0.8709 (tppt) REVERT: W 29 ASP cc_start: 0.8996 (p0) cc_final: 0.8633 (p0) REVERT: W 34 GLU cc_start: 0.9127 (tp30) cc_final: 0.8688 (tp30) REVERT: W 35 PHE cc_start: 0.9365 (m-10) cc_final: 0.8975 (m-80) REVERT: W 45 LYS cc_start: 0.9292 (mttm) cc_final: 0.9042 (mmtp) REVERT: W 49 GLU cc_start: 0.9216 (pt0) cc_final: 0.8907 (pt0) REVERT: W 67 TYR cc_start: 0.9182 (p90) cc_final: 0.8607 (p90) REVERT: w 3 ARG cc_start: 0.9656 (mmp80) cc_final: 0.9294 (mmp80) REVERT: w 16 ASP cc_start: 0.9563 (m-30) cc_final: 0.9352 (m-30) REVERT: w 47 ILE cc_start: 0.9556 (mm) cc_final: 0.9249 (mm) REVERT: w 51 GLU cc_start: 0.9252 (mt-10) cc_final: 0.9044 (mt-10) REVERT: w 56 MET cc_start: 0.8867 (ppp) cc_final: 0.8663 (ppp) REVERT: w 66 PHE cc_start: 0.9489 (m-80) cc_final: 0.8960 (m-80) REVERT: U 70 PHE cc_start: 0.8224 (m-10) cc_final: 0.7853 (m-10) REVERT: U 83 TRP cc_start: 0.8746 (m100) cc_final: 0.8480 (m100) REVERT: U 134 MET cc_start: 0.7994 (mpp) cc_final: 0.7777 (mpp) REVERT: B 43 GLU cc_start: 0.8264 (pm20) cc_final: 0.8039 (pm20) REVERT: B 61 ASP cc_start: 0.9339 (t0) cc_final: 0.9037 (t0) REVERT: B 65 ARG cc_start: 0.8895 (mtt180) cc_final: 0.8385 (mtm180) REVERT: B 67 ASN cc_start: 0.9223 (t0) cc_final: 0.8788 (t0) REVERT: B 76 LEU cc_start: 0.9594 (mp) cc_final: 0.9163 (mp) REVERT: B 79 ASP cc_start: 0.8469 (m-30) cc_final: 0.8245 (m-30) REVERT: B 80 HIS cc_start: 0.9258 (m90) cc_final: 0.8566 (m90) REVERT: B 84 SER cc_start: 0.9316 (t) cc_final: 0.8992 (m) REVERT: B 115 TRP cc_start: 0.9598 (t-100) cc_final: 0.9377 (t-100) REVERT: B 224 ARG cc_start: 0.8742 (tmm-80) cc_final: 0.8428 (tmm-80) REVERT: B 236 VAL cc_start: 0.9077 (t) cc_final: 0.8874 (t) REVERT: B 268 GLN cc_start: 0.9574 (tp40) cc_final: 0.9090 (tp-100) REVERT: B 269 LEU cc_start: 0.9507 (tt) cc_final: 0.9119 (tt) REVERT: B 273 ILE cc_start: 0.9612 (mm) cc_final: 0.9336 (mm) REVERT: B 277 MET cc_start: 0.9457 (tpt) cc_final: 0.8303 (tpp) REVERT: B 337 ASP cc_start: 0.9227 (m-30) cc_final: 0.8650 (m-30) REVERT: B 366 LEU cc_start: 0.9100 (mm) cc_final: 0.8824 (mm) REVERT: B 410 GLN cc_start: 0.9223 (mt0) cc_final: 0.8581 (mp10) REVERT: B 433 PHE cc_start: 0.9076 (m-80) cc_final: 0.8781 (m-80) REVERT: B 453 MET cc_start: 0.8772 (ptm) cc_final: 0.8486 (ptt) REVERT: B 481 LYS cc_start: 0.9055 (ptpp) cc_final: 0.8717 (pttm) REVERT: B 484 ASP cc_start: 0.9055 (m-30) cc_final: 0.8730 (m-30) REVERT: b 67 ASN cc_start: 0.9181 (t0) cc_final: 0.8618 (t0) REVERT: b 75 GLN cc_start: 0.8933 (tp-100) cc_final: 0.8156 (tp-100) REVERT: b 79 ASP cc_start: 0.8324 (m-30) cc_final: 0.7753 (m-30) REVERT: b 91 ARG cc_start: 0.8954 (mmp80) cc_final: 0.8676 (mmm160) REVERT: b 105 ARG cc_start: 0.9425 (ptp-170) cc_final: 0.9133 (ptp90) REVERT: b 136 MET cc_start: 0.9372 (mpp) cc_final: 0.8659 (mpp) REVERT: b 137 MET cc_start: 0.9512 (mmm) cc_final: 0.9239 (mmm) REVERT: b 144 MET cc_start: 0.9506 (tpp) cc_final: 0.9194 (tpp) REVERT: b 215 MET cc_start: 0.9057 (mpp) cc_final: 0.8650 (mpp) REVERT: b 241 GLU cc_start: 0.8782 (pp20) cc_final: 0.8227 (pp20) REVERT: b 360 ARG cc_start: 0.8985 (mtm-85) cc_final: 0.8719 (ttm110) REVERT: b 459 LYS cc_start: 0.9436 (mptt) cc_final: 0.9017 (mmtm) REVERT: b 462 GLN cc_start: 0.9441 (mt0) cc_final: 0.8969 (mt0) REVERT: b 463 GLU cc_start: 0.9231 (pt0) cc_final: 0.8967 (pt0) REVERT: b 477 LYS cc_start: 0.9632 (ptpp) cc_final: 0.9140 (ptpp) REVERT: b 478 GLU cc_start: 0.8748 (pt0) cc_final: 0.8196 (pt0) REVERT: b 481 LYS cc_start: 0.9459 (pttt) cc_final: 0.9100 (tppt) REVERT: W1 44 LYS cc_start: 0.9595 (mtmm) cc_final: 0.9205 (mtmm) REVERT: W1 60 ARG cc_start: 0.9291 (ttm-80) cc_final: 0.8993 (ptm160) REVERT: W1 61 ARG cc_start: 0.8894 (mtp85) cc_final: 0.8529 (ttm-80) REVERT: w1 28 LYS cc_start: 0.9510 (tppt) cc_final: 0.8956 (tppt) REVERT: w1 29 ASP cc_start: 0.9097 (m-30) cc_final: 0.8881 (m-30) REVERT: w1 32 ARG cc_start: 0.8453 (ttm-80) cc_final: 0.8220 (ttm-80) REVERT: w1 45 LYS cc_start: 0.9588 (pttm) cc_final: 0.9383 (ptpp) REVERT: U1 6 HIS cc_start: 0.9382 (m-70) cc_final: 0.8995 (m170) REVERT: U1 38 ASP cc_start: 0.7109 (t0) cc_final: 0.6834 (t0) REVERT: U1 92 MET cc_start: 0.8864 (ppp) cc_final: 0.8559 (ppp) REVERT: U1 134 MET cc_start: 0.5864 (mpp) cc_final: 0.5284 (mpp) REVERT: B1 105 ARG cc_start: 0.9162 (ptp-170) cc_final: 0.8851 (ptp-170) REVERT: B1 122 ASP cc_start: 0.8128 (m-30) cc_final: 0.7752 (m-30) REVERT: B1 144 MET cc_start: 0.9280 (tpp) cc_final: 0.8977 (tpp) REVERT: B1 145 HIS cc_start: 0.9498 (t-90) cc_final: 0.9050 (t-90) REVERT: B1 215 MET cc_start: 0.8656 (mpp) cc_final: 0.8165 (mpp) REVERT: B1 255 MET cc_start: 0.9156 (mtm) cc_final: 0.8823 (mtm) REVERT: B1 258 MET cc_start: 0.9048 (ppp) cc_final: 0.8726 (ppp) REVERT: B1 268 GLN cc_start: 0.9452 (tp-100) cc_final: 0.8840 (tp-100) REVERT: B1 349 ASN cc_start: 0.8682 (p0) cc_final: 0.8165 (p0) REVERT: B1 380 MET cc_start: 0.7864 (tpp) cc_final: 0.7612 (tpp) REVERT: B1 397 MET cc_start: 0.9314 (mmm) cc_final: 0.9024 (mmm) REVERT: B1 466 MET cc_start: 0.9617 (ttm) cc_final: 0.9259 (ttt) REVERT: B1 467 LEU cc_start: 0.9806 (mt) cc_final: 0.9438 (pp) REVERT: B1 478 GLU cc_start: 0.9354 (mm-30) cc_final: 0.9097 (mm-30) REVERT: b1 136 MET cc_start: 0.9344 (mtp) cc_final: 0.9102 (mtp) REVERT: b1 137 MET cc_start: 0.9067 (mmt) cc_final: 0.8142 (mmm) REVERT: b1 187 ARG cc_start: 0.8392 (tpp80) cc_final: 0.8132 (tpp80) REVERT: b1 204 TYR cc_start: 0.9289 (m-80) cc_final: 0.8815 (m-80) REVERT: b1 238 GLU cc_start: 0.9094 (tm-30) cc_final: 0.8624 (tm-30) REVERT: b1 241 GLU cc_start: 0.8184 (pp20) cc_final: 0.7536 (pp20) REVERT: b1 251 PHE cc_start: 0.9744 (m-80) cc_final: 0.9508 (m-80) REVERT: b1 269 LEU cc_start: 0.9450 (tt) cc_final: 0.9146 (tt) REVERT: b1 270 GLN cc_start: 0.9601 (mt0) cc_final: 0.9199 (mt0) REVERT: b1 273 ILE cc_start: 0.9633 (mm) cc_final: 0.9400 (mm) REVERT: b1 277 MET cc_start: 0.8568 (ppp) cc_final: 0.8089 (ppp) REVERT: b1 329 LYS cc_start: 0.8940 (mttt) cc_final: 0.8533 (mtpt) REVERT: b1 355 GLU cc_start: 0.9224 (tm-30) cc_final: 0.9006 (tm-30) REVERT: b1 359 LEU cc_start: 0.9384 (mp) cc_final: 0.8976 (mp) REVERT: b1 410 GLN cc_start: 0.9491 (mp10) cc_final: 0.9166 (mm-40) REVERT: b1 439 ARG cc_start: 0.8871 (mtt90) cc_final: 0.8400 (ttm110) REVERT: f2 16 ASP cc_start: 0.8785 (t70) cc_final: 0.8575 (t0) REVERT: W2 21 LYS cc_start: 0.8981 (mtmm) cc_final: 0.8487 (mtmt) REVERT: W2 47 ILE cc_start: 0.9568 (mm) cc_final: 0.9299 (mm) REVERT: W2 51 GLU cc_start: 0.9641 (pt0) cc_final: 0.9169 (pt0) REVERT: U2 105 MET cc_start: 0.9177 (tmm) cc_final: 0.8033 (tmm) REVERT: U2 134 MET cc_start: 0.7768 (pmm) cc_final: 0.7296 (pmm) REVERT: B2 136 MET cc_start: 0.9285 (ptp) cc_final: 0.8894 (ptp) REVERT: B2 137 MET cc_start: 0.9104 (mmm) cc_final: 0.8575 (mmm) REVERT: B2 144 MET cc_start: 0.9662 (tpp) cc_final: 0.9461 (tpp) REVERT: B2 277 MET cc_start: 0.9374 (ptp) cc_final: 0.9089 (ptp) REVERT: B2 278 TYR cc_start: 0.9256 (m-80) cc_final: 0.8735 (m-10) REVERT: B2 329 LYS cc_start: 0.9219 (pttm) cc_final: 0.8777 (pttp) REVERT: B2 349 ASN cc_start: 0.8504 (p0) cc_final: 0.8082 (p0) REVERT: B2 380 MET cc_start: 0.9073 (mtm) cc_final: 0.8553 (mtt) REVERT: B2 397 MET cc_start: 0.9137 (mmm) cc_final: 0.8750 (mmm) REVERT: B2 402 PHE cc_start: 0.9135 (m-80) cc_final: 0.8416 (m-10) REVERT: B2 411 MET cc_start: 0.8812 (pmm) cc_final: 0.8533 (pmm) REVERT: B2 414 CYS cc_start: 0.9216 (m) cc_final: 0.8996 (m) REVERT: B2 506 LYS cc_start: 0.9330 (tptt) cc_final: 0.9125 (mmtp) REVERT: b2 31 PHE cc_start: 0.9107 (t80) cc_final: 0.8834 (t80) REVERT: b2 52 ASN cc_start: 0.8300 (t0) cc_final: 0.7574 (t0) REVERT: b2 80 HIS cc_start: 0.9156 (m90) cc_final: 0.8708 (m-70) REVERT: b2 136 MET cc_start: 0.9500 (mtp) cc_final: 0.9086 (mtp) REVERT: b2 137 MET cc_start: 0.9127 (mmm) cc_final: 0.8797 (mmm) REVERT: b2 150 GLU cc_start: 0.8400 (pm20) cc_final: 0.7503 (pm20) REVERT: b2 169 PHE cc_start: 0.8925 (m-80) cc_final: 0.8557 (m-80) REVERT: b2 171 MET cc_start: 0.7468 (tmm) cc_final: 0.6757 (tmm) REVERT: b2 233 PHE cc_start: 0.9207 (t80) cc_final: 0.8917 (t80) REVERT: b2 249 ASN cc_start: 0.8905 (p0) cc_final: 0.8598 (p0) REVERT: b2 265 GLN cc_start: 0.8842 (pp30) cc_final: 0.8628 (pp30) REVERT: b2 268 GLN cc_start: 0.9795 (tp40) cc_final: 0.9177 (tm-30) REVERT: b2 292 MET cc_start: 0.9676 (mpp) cc_final: 0.9304 (mpp) REVERT: b2 349 ASN cc_start: 0.9219 (p0) cc_final: 0.8808 (p0) REVERT: b2 380 MET cc_start: 0.6827 (mmm) cc_final: 0.6562 (mmm) REVERT: b2 397 MET cc_start: 0.8983 (mmp) cc_final: 0.8432 (mmm) REVERT: b2 442 TRP cc_start: 0.9164 (m100) cc_final: 0.8556 (m100) REVERT: b2 453 MET cc_start: 0.8997 (ptp) cc_final: 0.8604 (ptp) REVERT: W3 51 GLU cc_start: 0.9597 (tt0) cc_final: 0.9369 (tp30) REVERT: W3 56 MET cc_start: 0.8109 (tmm) cc_final: 0.7872 (tmm) REVERT: W3 59 ARG cc_start: 0.9250 (tpt-90) cc_final: 0.8778 (mmm160) REVERT: w3 60 ARG cc_start: 0.8536 (mtp85) cc_final: 0.7789 (mtp85) REVERT: U3 92 MET cc_start: 0.8151 (ppp) cc_final: 0.7652 (ppp) REVERT: B3 80 HIS cc_start: 0.8865 (m90) cc_final: 0.8178 (m90) REVERT: B3 175 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8497 (tttt) REVERT: B3 258 MET cc_start: 0.9781 (mmm) cc_final: 0.9413 (mmm) REVERT: B3 277 MET cc_start: 0.9309 (tpp) cc_final: 0.9046 (tpp) REVERT: B3 342 GLN cc_start: 0.8594 (mp10) cc_final: 0.8268 (mp10) REVERT: B3 352 SER cc_start: 0.9517 (p) cc_final: 0.9059 (p) REVERT: B3 354 PHE cc_start: 0.9577 (t80) cc_final: 0.8944 (t80) REVERT: B3 356 GLN cc_start: 0.9459 (mm110) cc_final: 0.9122 (mm110) REVERT: B3 477 LYS cc_start: 0.9743 (mmmm) cc_final: 0.9392 (mmmm) REVERT: b3 75 GLN cc_start: 0.9626 (tp40) cc_final: 0.9353 (tp40) REVERT: b3 136 MET cc_start: 0.9324 (mpp) cc_final: 0.8929 (mpp) REVERT: b3 137 MET cc_start: 0.9221 (mmt) cc_final: 0.8761 (mmm) REVERT: b3 144 MET cc_start: 0.9239 (tmm) cc_final: 0.8688 (tmm) REVERT: b3 215 MET cc_start: 0.3499 (pmm) cc_final: 0.2920 (pmm) REVERT: b3 324 ARG cc_start: 0.9240 (mmm-85) cc_final: 0.8773 (mmm-85) REVERT: b3 325 LEU cc_start: 0.9436 (mt) cc_final: 0.8969 (mt) REVERT: b3 349 ASN cc_start: 0.9014 (p0) cc_final: 0.8384 (p0) REVERT: b3 351 TYR cc_start: 0.9221 (t80) cc_final: 0.8729 (t80) REVERT: b3 355 GLU cc_start: 0.9688 (mm-30) cc_final: 0.9273 (mm-30) REVERT: b3 399 ARG cc_start: 0.9291 (mmm-85) cc_final: 0.8955 (mmm-85) REVERT: b3 411 MET cc_start: 0.9532 (mtm) cc_final: 0.8983 (mtt) REVERT: b3 475 TYR cc_start: 0.8456 (m-80) cc_final: 0.7979 (m-80) REVERT: b3 495 ARG cc_start: 0.9311 (ttm-80) cc_final: 0.9051 (tpp80) REVERT: b3 498 MET cc_start: 0.9248 (tmm) cc_final: 0.8945 (tmm) REVERT: W4 18 MET cc_start: 0.9407 (tpp) cc_final: 0.8925 (tpp) REVERT: W4 21 LYS cc_start: 0.8682 (mppt) cc_final: 0.8448 (mppt) REVERT: W4 38 THR cc_start: 0.8945 (p) cc_final: 0.8739 (p) REVERT: w4 16 ASP cc_start: 0.9315 (t0) cc_final: 0.9008 (t0) REVERT: w4 18 MET cc_start: 0.9025 (tpp) cc_final: 0.8566 (tpp) REVERT: w4 34 GLU cc_start: 0.8547 (tm-30) cc_final: 0.8103 (tm-30) REVERT: w4 36 THR cc_start: 0.9170 (t) cc_final: 0.8949 (t) REVERT: w4 44 LYS cc_start: 0.9512 (mtmm) cc_final: 0.9311 (mtmm) REVERT: w4 56 MET cc_start: 0.8922 (mmp) cc_final: 0.8623 (mmm) REVERT: U4 4 MET cc_start: 0.8755 (tmm) cc_final: 0.7728 (tmm) REVERT: U4 111 ASP cc_start: 0.8994 (m-30) cc_final: 0.8418 (t0) REVERT: B4 25 HIS cc_start: 0.8440 (t-90) cc_final: 0.8179 (t-90) REVERT: B4 75 GLN cc_start: 0.8872 (tp-100) cc_final: 0.8342 (tp-100) REVERT: B4 78 GLN cc_start: 0.9412 (tt0) cc_final: 0.9169 (tt0) REVERT: B4 115 TRP cc_start: 0.9003 (t-100) cc_final: 0.8681 (t-100) REVERT: B4 136 MET cc_start: 0.9109 (mtp) cc_final: 0.8525 (mtp) REVERT: B4 137 MET cc_start: 0.9418 (tpt) cc_final: 0.9031 (tmm) REVERT: B4 144 MET cc_start: 0.9333 (ppp) cc_final: 0.8761 (ppp) REVERT: B4 145 HIS cc_start: 0.9200 (t-90) cc_final: 0.8460 (t-90) REVERT: B4 176 ARG cc_start: 0.9065 (mmp-170) cc_final: 0.8359 (mmm-85) REVERT: B4 211 TYR cc_start: 0.8484 (t80) cc_final: 0.8032 (t80) REVERT: B4 255 MET cc_start: 0.9562 (pmm) cc_final: 0.9361 (pmm) REVERT: B4 277 MET cc_start: 0.8972 (tpp) cc_final: 0.8290 (tpp) REVERT: B4 285 GLU cc_start: 0.9534 (tm-30) cc_final: 0.9285 (tm-30) REVERT: B4 380 MET cc_start: 0.8040 (ttt) cc_final: 0.7738 (tpp) REVERT: B4 396 PHE cc_start: 0.9382 (m-10) cc_final: 0.9049 (m-80) REVERT: B4 397 MET cc_start: 0.9121 (mmm) cc_final: 0.8853 (mmm) REVERT: B4 401 LYS cc_start: 0.9596 (tmtt) cc_final: 0.9262 (tptp) REVERT: B4 466 MET cc_start: 0.9650 (ttp) cc_final: 0.9431 (ttp) REVERT: B4 488 GLU cc_start: 0.9292 (mt-10) cc_final: 0.9065 (mt-10) REVERT: b4 52 ASN cc_start: 0.9377 (m110) cc_final: 0.8344 (t0) REVERT: b4 69 TYR cc_start: 0.9624 (m-10) cc_final: 0.9310 (m-80) REVERT: b4 80 HIS cc_start: 0.9210 (m170) cc_final: 0.8929 (m-70) REVERT: b4 136 MET cc_start: 0.9242 (mtt) cc_final: 0.8695 (mtt) REVERT: b4 137 MET cc_start: 0.9316 (mmt) cc_final: 0.9039 (mmm) REVERT: b4 152 PHE cc_start: 0.8022 (m-80) cc_final: 0.6481 (m-80) REVERT: b4 246 ARG cc_start: 0.8399 (mmm-85) cc_final: 0.7090 (mmt180) REVERT: b4 255 MET cc_start: 0.9793 (ptp) cc_final: 0.9254 (pmm) REVERT: b4 271 SER cc_start: 0.9001 (p) cc_final: 0.8613 (p) REVERT: b4 289 GLN cc_start: 0.8822 (tp-100) cc_final: 0.8579 (tp-100) REVERT: b4 340 ASN cc_start: 0.8826 (m110) cc_final: 0.8617 (m110) REVERT: b4 397 MET cc_start: 0.8929 (mmp) cc_final: 0.8715 (mmm) REVERT: b4 410 GLN cc_start: 0.8535 (tm-30) cc_final: 0.8240 (tm-30) REVERT: b4 489 ILE cc_start: 0.9534 (mm) cc_final: 0.9300 (mm) REVERT: f5 4 PHE cc_start: 0.7112 (t80) cc_final: 0.6801 (t80) REVERT: f5 56 VAL cc_start: 0.8776 (t) cc_final: 0.8361 (t) REVERT: W5 59 ARG cc_start: 0.8775 (mmm-85) cc_final: 0.8506 (mmm-85) REVERT: w5 44 LYS cc_start: 0.9526 (mtmm) cc_final: 0.9053 (mtmm) REVERT: w5 45 LYS cc_start: 0.9711 (ptpp) cc_final: 0.9352 (ptpp) REVERT: w5 52 VAL cc_start: 0.9543 (t) cc_final: 0.9272 (t) REVERT: B5 31 PHE cc_start: 0.9452 (t80) cc_final: 0.9247 (t80) REVERT: B5 61 ASP cc_start: 0.9504 (m-30) cc_final: 0.9234 (m-30) REVERT: B5 67 ASN cc_start: 0.9220 (t0) cc_final: 0.8811 (t0) REVERT: B5 78 GLN cc_start: 0.9172 (mm-40) cc_final: 0.8577 (mm-40) REVERT: B5 136 MET cc_start: 0.9252 (mtt) cc_final: 0.9016 (mtt) REVERT: B5 181 ASN cc_start: 0.9748 (m-40) cc_final: 0.9343 (t0) REVERT: B5 209 ASP cc_start: 0.8913 (p0) cc_final: 0.8553 (p0) REVERT: B5 211 TYR cc_start: 0.8771 (t80) cc_final: 0.7908 (t80) REVERT: B5 238 GLU cc_start: 0.9077 (tm-30) cc_final: 0.8506 (tm-30) REVERT: B5 268 GLN cc_start: 0.9642 (tp40) cc_final: 0.9408 (tp40) REVERT: B5 283 GLU cc_start: 0.8755 (tp30) cc_final: 0.8456 (tp30) REVERT: B5 340 ASN cc_start: 0.9445 (m-40) cc_final: 0.9238 (m-40) REVERT: B5 393 TRP cc_start: 0.9515 (t-100) cc_final: 0.8846 (t-100) REVERT: B5 397 MET cc_start: 0.9475 (mtm) cc_final: 0.9161 (mtm) REVERT: B5 407 GLN cc_start: 0.9536 (tt0) cc_final: 0.9209 (tt0) REVERT: b5 25 HIS cc_start: 0.9042 (m90) cc_final: 0.8750 (m90) REVERT: b5 36 ARG cc_start: 0.9274 (ptp-170) cc_final: 0.8504 (ptp90) REVERT: b5 75 GLN cc_start: 0.8598 (tp-100) cc_final: 0.8365 (tp40) REVERT: b5 85 PHE cc_start: 0.8936 (p90) cc_final: 0.8583 (p90) REVERT: b5 87 ARG cc_start: 0.8488 (mmt90) cc_final: 0.8279 (mmt180) REVERT: b5 105 ARG cc_start: 0.9523 (ptt180) cc_final: 0.9279 (ptt90) REVERT: b5 112 GLU cc_start: 0.9480 (mm-30) cc_final: 0.9133 (mm-30) REVERT: b5 122 ASP cc_start: 0.8771 (m-30) cc_final: 0.8493 (m-30) REVERT: b5 131 LYS cc_start: 0.9412 (mppt) cc_final: 0.8869 (tptp) REVERT: b5 136 MET cc_start: 0.9195 (mtp) cc_final: 0.8780 (mtp) REVERT: b5 137 MET cc_start: 0.9184 (mtm) cc_final: 0.8854 (mtm) REVERT: b5 150 GLU cc_start: 0.9268 (pm20) cc_final: 0.8179 (pm20) REVERT: b5 249 ASN cc_start: 0.9441 (p0) cc_final: 0.9172 (p0) REVERT: b5 396 PHE cc_start: 0.9648 (m-80) cc_final: 0.9400 (m-80) REVERT: b5 499 GLU cc_start: 0.9266 (mt-10) cc_final: 0.8909 (mt-10) REVERT: A0 32 TYR cc_start: 0.8840 (m-80) cc_final: 0.8517 (m-80) REVERT: A0 34 PHE cc_start: 0.8868 (m-10) cc_final: 0.8239 (m-80) REVERT: A0 88 MET cc_start: 0.8505 (pmm) cc_final: 0.8203 (pmm) REVERT: A0 129 MET cc_start: 0.8833 (mmm) cc_final: 0.8539 (mmm) REVERT: A0 267 LEU cc_start: 0.8759 (pt) cc_final: 0.8520 (pt) REVERT: A0 269 ASP cc_start: 0.9158 (t0) cc_final: 0.8946 (t70) REVERT: A0 328 LEU cc_start: 0.8798 (mm) cc_final: 0.8558 (mm) REVERT: A0 333 ASP cc_start: 0.9672 (m-30) cc_final: 0.9399 (m-30) REVERT: G0 32 TYR cc_start: 0.8307 (m-10) cc_final: 0.7663 (m-10) REVERT: G0 50 MET cc_start: 0.8486 (mmp) cc_final: 0.7921 (mmp) REVERT: G0 85 ASN cc_start: 0.8844 (t0) cc_final: 0.8477 (t0) REVERT: G0 96 GLU cc_start: 0.6998 (tt0) cc_final: 0.6590 (tt0) REVERT: G0 113 MET cc_start: 0.9455 (mmp) cc_final: 0.9207 (mmp) REVERT: G0 120 GLU cc_start: 0.9584 (tp30) cc_final: 0.9265 (tp30) REVERT: G0 148 ASP cc_start: 0.9319 (p0) cc_final: 0.9067 (p0) REVERT: G0 154 MET cc_start: 0.7654 (mmm) cc_final: 0.7261 (mmm) REVERT: G0 244 MET cc_start: 0.8951 (tpp) cc_final: 0.8606 (tpp) REVERT: G0 272 MET cc_start: 0.8727 (ppp) cc_final: 0.8014 (ppp) REVERT: C0 50 MET cc_start: 0.6145 (mpp) cc_final: 0.5504 (tpt) REVERT: C0 88 MET cc_start: 0.8632 (tpt) cc_final: 0.8209 (tpt) REVERT: C0 97 ASP cc_start: 0.9571 (p0) cc_final: 0.8938 (p0) REVERT: C0 109 ARG cc_start: 0.9369 (mmm-85) cc_final: 0.8754 (mmm160) REVERT: C0 110 ARG cc_start: 0.9430 (mmm-85) cc_final: 0.8920 (mmm-85) REVERT: C0 113 MET cc_start: 0.9507 (ptp) cc_final: 0.7721 (ptm) REVERT: C0 123 ILE cc_start: 0.9435 (tt) cc_final: 0.9056 (tt) REVERT: C0 219 ASP cc_start: 0.9122 (m-30) cc_final: 0.8824 (p0) REVERT: C0 242 LYS cc_start: 0.9424 (mmmt) cc_final: 0.9167 (mmmt) REVERT: C0 270 ASN cc_start: 0.9184 (m-40) cc_final: 0.8922 (m-40) REVERT: C0 272 MET cc_start: 0.9059 (ttm) cc_final: 0.8714 (ttm) REVERT: C0 292 ASP cc_start: 0.9222 (t0) cc_final: 0.8833 (t0) REVERT: C0 335 PHE cc_start: 0.8226 (m-80) cc_final: 0.7683 (m-10) REVERT: H0 75 PHE cc_start: 0.9423 (p90) cc_final: 0.9186 (p90) REVERT: H0 76 TYR cc_start: 0.9096 (m-10) cc_final: 0.8839 (m-10) REVERT: H0 77 LYS cc_start: 0.9299 (ptmt) cc_final: 0.8983 (ptmt) REVERT: I0 35 MET cc_start: 0.9177 (ppp) cc_final: 0.8896 (ppp) REVERT: I0 109 ILE cc_start: 0.8913 (mp) cc_final: 0.8018 (tp) REVERT: J0 35 MET cc_start: 0.8239 (mmm) cc_final: 0.7954 (mmm) REVERT: J0 62 LEU cc_start: 0.9657 (tp) cc_final: 0.9410 (tp) REVERT: J0 75 PHE cc_start: 0.9775 (p90) cc_final: 0.9206 (p90) REVERT: N0 46 LYS cc_start: 0.9449 (mmmt) cc_final: 0.9225 (tptt) REVERT: N0 50 TRP cc_start: 0.8963 (t60) cc_final: 0.8503 (t60) REVERT: N0 76 TYR cc_start: 0.8532 (m-80) cc_final: 0.8166 (m-80) REVERT: N0 77 LYS cc_start: 0.8451 (ptpt) cc_final: 0.8248 (mtmm) REVERT: N0 81 PHE cc_start: 0.9526 (m-80) cc_final: 0.9276 (m-80) REVERT: A1 34 PHE cc_start: 0.8748 (m-10) cc_final: 0.8271 (m-80) REVERT: A1 154 MET cc_start: 0.9469 (mmt) cc_final: 0.9171 (mmt) REVERT: A1 244 MET cc_start: 0.8520 (tpp) cc_final: 0.8310 (tpp) REVERT: A1 272 MET cc_start: 0.9092 (tpt) cc_final: 0.8764 (tpt) REVERT: A1 326 LEU cc_start: 0.9093 (mm) cc_final: 0.8775 (mm) REVERT: A1 327 MET cc_start: 0.8375 (ptp) cc_final: 0.8088 (mpp) REVERT: G1 30 GLU cc_start: 0.8359 (mp0) cc_final: 0.8037 (mp0) REVERT: G1 61 GLU cc_start: 0.9120 (pm20) cc_final: 0.8637 (pm20) REVERT: G1 64 ARG cc_start: 0.7664 (mpt90) cc_final: 0.7255 (mmt90) REVERT: G1 85 ASN cc_start: 0.9094 (t0) cc_final: 0.8663 (t0) REVERT: G1 88 MET cc_start: 0.9251 (pmm) cc_final: 0.7723 (pmm) REVERT: G1 106 TYR cc_start: 0.9266 (t80) cc_final: 0.8993 (t80) REVERT: G1 116 MET cc_start: 0.9502 (mmp) cc_final: 0.8957 (mmm) REVERT: G1 120 GLU cc_start: 0.9264 (tp30) cc_final: 0.8540 (tp30) REVERT: G1 128 GLU cc_start: 0.9165 (tp30) cc_final: 0.8859 (tp30) REVERT: G1 216 GLU cc_start: 0.9397 (pp20) cc_final: 0.9167 (pp20) REVERT: G1 290 ASP cc_start: 0.8080 (t0) cc_final: 0.7649 (t0) REVERT: G1 292 ASP cc_start: 0.9198 (t0) cc_final: 0.8849 (t0) REVERT: C1 3 MET cc_start: 0.5817 (ttp) cc_final: 0.5261 (ttp) REVERT: C1 34 PHE cc_start: 0.7614 (m-80) cc_final: 0.7045 (m-80) REVERT: C1 50 MET cc_start: 0.7570 (pmm) cc_final: 0.6976 (tpt) REVERT: C1 112 ILE cc_start: 0.9787 (pt) cc_final: 0.9517 (pt) REVERT: C1 113 MET cc_start: 0.9123 (mmt) cc_final: 0.8812 (mmm) REVERT: C1 128 GLU cc_start: 0.8642 (tm-30) cc_final: 0.8257 (tm-30) REVERT: C1 139 LYS cc_start: 0.8622 (mptt) cc_final: 0.8397 (mmtt) REVERT: C1 142 MET cc_start: 0.9021 (ttp) cc_final: 0.8811 (ttp) REVERT: C1 154 MET cc_start: 0.9248 (mmt) cc_final: 0.8760 (mmt) REVERT: C1 272 MET cc_start: 0.8115 (ppp) cc_final: 0.7743 (ppp) REVERT: H1 62 LEU cc_start: 0.9652 (tp) cc_final: 0.9347 (tp) REVERT: I1 39 MET cc_start: 0.8602 (ptp) cc_final: 0.8099 (ptm) REVERT: I1 76 TYR cc_start: 0.9313 (m-10) cc_final: 0.8903 (m-80) REVERT: I1 88 TRP cc_start: 0.9000 (m100) cc_final: 0.8600 (m100) REVERT: J1 62 LEU cc_start: 0.9328 (tp) cc_final: 0.8998 (tp) REVERT: N1 35 MET cc_start: 0.9626 (mpp) cc_final: 0.9368 (mpp) REVERT: N1 39 MET cc_start: 0.9290 (ptp) cc_final: 0.8893 (ptm) REVERT: N1 41 ASP cc_start: 0.8123 (t0) cc_final: 0.7676 (t0) REVERT: N1 67 ASP cc_start: 0.9443 (p0) cc_final: 0.9238 (p0) REVERT: N1 76 TYR cc_start: 0.9348 (m-80) cc_final: 0.8910 (m-80) REVERT: A2 113 MET cc_start: 0.9379 (ppp) cc_final: 0.9021 (ppp) REVERT: A2 129 MET cc_start: 0.9505 (tmm) cc_final: 0.9218 (tmm) REVERT: A2 142 MET cc_start: 0.4558 (tpt) cc_final: 0.4140 (tpt) REVERT: A2 304 TYR cc_start: 0.8725 (t80) cc_final: 0.8358 (t80) REVERT: A2 320 MET cc_start: 0.8884 (tpt) cc_final: 0.8661 (tpt) REVERT: G2 32 TYR cc_start: 0.8113 (m-80) cc_final: 0.7780 (m-10) REVERT: G2 52 LEU cc_start: 0.8173 (pp) cc_final: 0.7886 (pp) REVERT: G2 64 ARG cc_start: 0.8775 (mpp80) cc_final: 0.8396 (ptp90) REVERT: G2 81 LYS cc_start: 0.9079 (tptt) cc_final: 0.8701 (tptt) REVERT: G2 112 ILE cc_start: 0.9512 (pt) cc_final: 0.9277 (pt) REVERT: G2 116 MET cc_start: 0.9416 (mmp) cc_final: 0.9137 (mmm) REVERT: G2 145 GLU cc_start: 0.9066 (tp30) cc_final: 0.8626 (tp30) REVERT: G2 153 ASP cc_start: 0.9063 (t0) cc_final: 0.8823 (t0) REVERT: G2 216 GLU cc_start: 0.9311 (mp0) cc_final: 0.9015 (mp0) REVERT: G2 265 ASN cc_start: 0.9383 (p0) cc_final: 0.8885 (p0) REVERT: G2 272 MET cc_start: 0.8310 (mtt) cc_final: 0.7955 (mtt) REVERT: C2 16 LYS cc_start: 0.9103 (pttm) cc_final: 0.8799 (pttm) REVERT: C2 34 PHE cc_start: 0.8282 (m-80) cc_final: 0.7963 (m-80) REVERT: C2 162 ILE cc_start: 0.9585 (tp) cc_final: 0.9359 (mm) REVERT: C2 187 TYR cc_start: 0.9071 (m-80) cc_final: 0.8350 (m-80) REVERT: C2 244 MET cc_start: 0.8763 (tpp) cc_final: 0.8327 (tpp) REVERT: C2 269 ASP cc_start: 0.9320 (p0) cc_final: 0.9104 (p0) REVERT: I2 62 LEU cc_start: 0.9386 (pp) cc_final: 0.9134 (pp) REVERT: I2 76 TYR cc_start: 0.8758 (m-80) cc_final: 0.8344 (m-80) REVERT: I2 84 GLU cc_start: 0.9432 (mp0) cc_final: 0.9018 (mp0) REVERT: J2 35 MET cc_start: 0.8965 (mpp) cc_final: 0.8753 (mpp) REVERT: J2 75 PHE cc_start: 0.9681 (p90) cc_final: 0.9296 (p90) REVERT: N2 28 LEU cc_start: 0.9110 (pt) cc_final: 0.8901 (pt) REVERT: N2 41 ASP cc_start: 0.8496 (m-30) cc_final: 0.8249 (m-30) REVERT: N2 76 TYR cc_start: 0.9138 (m-80) cc_final: 0.8850 (m-80) REVERT: N2 88 TRP cc_start: 0.9005 (m100) cc_final: 0.8798 (m100) REVERT: N2 102 PHE cc_start: 0.9199 (m-80) cc_final: 0.8503 (m-80) REVERT: A3 28 PHE cc_start: 0.9157 (m-80) cc_final: 0.8882 (m-80) REVERT: A3 32 TYR cc_start: 0.8662 (m-80) cc_final: 0.8120 (m-80) REVERT: A3 111 ILE cc_start: 0.9486 (tp) cc_final: 0.9211 (pt) REVERT: A3 113 MET cc_start: 0.9440 (ppp) cc_final: 0.9052 (ppp) REVERT: A3 114 GLN cc_start: 0.9366 (tt0) cc_final: 0.9015 (tp40) REVERT: A3 116 MET cc_start: 0.9058 (ptp) cc_final: 0.8785 (ptt) REVERT: A3 129 MET cc_start: 0.9470 (tmm) cc_final: 0.9261 (tmm) REVERT: A3 154 MET cc_start: 0.8633 (ppp) cc_final: 0.8197 (ppp) REVERT: A3 333 ASP cc_start: 0.9314 (p0) cc_final: 0.9011 (p0) REVERT: G3 3 MET cc_start: 0.8667 (ppp) cc_final: 0.8081 (ppp) REVERT: G3 14 GLU cc_start: 0.8499 (tm-30) cc_final: 0.8182 (tm-30) REVERT: G3 32 TYR cc_start: 0.8875 (m-10) cc_final: 0.8335 (m-10) REVERT: G3 50 MET cc_start: 0.8258 (mmm) cc_final: 0.8042 (mmm) REVERT: G3 116 MET cc_start: 0.9618 (mmp) cc_final: 0.9285 (mmm) REVERT: G3 129 MET cc_start: 0.9575 (tmm) cc_final: 0.9285 (tmm) REVERT: G3 154 MET cc_start: 0.8870 (mmm) cc_final: 0.8647 (mmm) REVERT: G3 272 MET cc_start: 0.7426 (mmm) cc_final: 0.7105 (mmm) REVERT: G3 308 TRP cc_start: 0.9471 (p90) cc_final: 0.8868 (p90) REVERT: G3 333 ASP cc_start: 0.9266 (m-30) cc_final: 0.9011 (m-30) REVERT: C3 34 PHE cc_start: 0.8095 (m-10) cc_final: 0.7826 (m-10) REVERT: C3 47 LEU cc_start: 0.9322 (mt) cc_final: 0.9016 (mp) REVERT: C3 50 MET cc_start: 0.1173 (ttp) cc_final: -0.0828 (tpt) REVERT: C3 117 ARG cc_start: 0.9029 (ptt-90) cc_final: 0.8396 (ptt90) REVERT: C3 129 MET cc_start: 0.9441 (tmm) cc_final: 0.8674 (tmm) REVERT: C3 142 MET cc_start: 0.9294 (ttp) cc_final: 0.9039 (ttt) REVERT: C3 212 LYS cc_start: 0.9708 (tmtt) cc_final: 0.9233 (tptp) REVERT: C3 216 GLU cc_start: 0.8769 (pp20) cc_final: 0.8325 (pp20) REVERT: C3 241 TYR cc_start: 0.8602 (m-80) cc_final: 0.8291 (m-10) REVERT: C3 269 ASP cc_start: 0.8726 (p0) cc_final: 0.8446 (p0) REVERT: C3 284 THR cc_start: 0.9033 (p) cc_final: 0.8502 (p) REVERT: C3 320 MET cc_start: 0.9052 (tpt) cc_final: 0.8180 (tpt) REVERT: H3 40 LEU cc_start: 0.8585 (tp) cc_final: 0.8253 (tp) REVERT: I3 75 PHE cc_start: 0.9332 (p90) cc_final: 0.8560 (p90) REVERT: I3 76 TYR cc_start: 0.8978 (m-10) cc_final: 0.8378 (m-10) REVERT: J3 15 ASN cc_start: 0.8266 (t0) cc_final: 0.7914 (t0) REVERT: J3 48 VAL cc_start: 0.9304 (t) cc_final: 0.9031 (t) REVERT: J3 75 PHE cc_start: 0.9672 (p90) cc_final: 0.9397 (p90) REVERT: J3 102 PHE cc_start: 0.8959 (m-80) cc_final: 0.8605 (m-80) REVERT: N3 35 MET cc_start: 0.9375 (mpp) cc_final: 0.9029 (mpp) REVERT: N3 40 LEU cc_start: 0.9248 (pt) cc_final: 0.8884 (pt) REVERT: N3 45 ARG cc_start: 0.8756 (mmt90) cc_final: 0.8004 (ptt90) REVERT: N3 90 GLU cc_start: 0.9586 (tp30) cc_final: 0.9340 (tp30) REVERT: A4 43 GLN cc_start: 0.9235 (pm20) cc_final: 0.8933 (pp30) REVERT: A4 113 MET cc_start: 0.9705 (mmp) cc_final: 0.9473 (mmm) REVERT: A4 119 GLU cc_start: 0.9412 (mt-10) cc_final: 0.8967 (mm-30) REVERT: A4 121 LEU cc_start: 0.9132 (tt) cc_final: 0.8859 (pp) REVERT: A4 129 MET cc_start: 0.9519 (tpp) cc_final: 0.9090 (tpp) REVERT: A4 153 ASP cc_start: 0.9264 (t70) cc_final: 0.8664 (p0) REVERT: A4 257 TYR cc_start: 0.8938 (p90) cc_final: 0.7930 (p90) REVERT: A4 339 GLN cc_start: 0.9391 (mm-40) cc_final: 0.9041 (mm-40) REVERT: G4 3 MET cc_start: 0.8840 (ttp) cc_final: 0.7834 (tmm) REVERT: G4 8 GLN cc_start: 0.9019 (tt0) cc_final: 0.8556 (pt0) REVERT: G4 50 MET cc_start: 0.6536 (mmt) cc_final: 0.5798 (mmm) REVERT: G4 85 ASN cc_start: 0.8548 (t0) cc_final: 0.7557 (t0) REVERT: G4 88 MET cc_start: 0.9130 (ptp) cc_final: 0.7818 (ptp) REVERT: G4 106 TYR cc_start: 0.9238 (t80) cc_final: 0.8890 (t80) REVERT: G4 107 ARG cc_start: 0.9349 (ttm110) cc_final: 0.9061 (mtm180) REVERT: G4 112 ILE cc_start: 0.9658 (mm) cc_final: 0.9452 (mm) REVERT: G4 116 MET cc_start: 0.9526 (mmp) cc_final: 0.9275 (mmp) REVERT: G4 128 GLU cc_start: 0.9215 (mm-30) cc_final: 0.8666 (tp30) REVERT: G4 132 VAL cc_start: 0.9748 (t) cc_final: 0.9110 (t) REVERT: G4 234 ASP cc_start: 0.7665 (t0) cc_final: 0.7243 (t0) REVERT: G4 306 LYS cc_start: 0.9289 (ttpt) cc_final: 0.8993 (tmmt) REVERT: G4 333 ASP cc_start: 0.8928 (p0) cc_final: 0.8716 (p0) REVERT: C4 14 GLU cc_start: 0.9061 (tp30) cc_final: 0.8810 (tp30) REVERT: C4 22 LEU cc_start: 0.8590 (tt) cc_final: 0.8314 (tp) REVERT: C4 34 PHE cc_start: 0.8338 (m-10) cc_final: 0.7989 (m-10) REVERT: C4 50 MET cc_start: 0.0226 (tpt) cc_final: -0.0535 (ttt) REVERT: C4 106 TYR cc_start: 0.9130 (t80) cc_final: 0.8915 (t80) REVERT: C4 113 MET cc_start: 0.9683 (mmp) cc_final: 0.9370 (mmm) REVERT: C4 127 GLU cc_start: 0.9465 (pp20) cc_final: 0.9257 (pp20) REVERT: C4 170 TRP cc_start: 0.9013 (m-10) cc_final: 0.8773 (m-10) REVERT: C4 233 LYS cc_start: 0.8365 (pttm) cc_final: 0.8072 (pttm) REVERT: C4 244 MET cc_start: 0.9209 (tpp) cc_final: 0.8863 (tpp) REVERT: C4 292 ASP cc_start: 0.9494 (t0) cc_final: 0.8727 (t0) REVERT: C4 306 LYS cc_start: 0.8625 (ttmt) cc_final: 0.7969 (ttmt) REVERT: I4 39 MET cc_start: 0.9142 (pmm) cc_final: 0.8763 (pmm) REVERT: I4 40 LEU cc_start: 0.8770 (tp) cc_final: 0.8261 (tp) REVERT: I4 84 GLU cc_start: 0.9524 (mp0) cc_final: 0.9316 (mp0) REVERT: J4 61 ILE cc_start: 0.9652 (mm) cc_final: 0.9217 (tp) REVERT: N4 39 MET cc_start: 0.9403 (ptp) cc_final: 0.9151 (ptt) REVERT: N4 76 TYR cc_start: 0.8344 (m-80) cc_final: 0.8018 (m-80) outliers start: 3 outliers final: 1 residues processed: 3044 average time/residue: 0.9852 time to fit residues: 5200.4524 Evaluate side-chains 2499 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2498 time to evaluate : 9.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 879 optimal weight: 0.0770 chunk 567 optimal weight: 5.9990 chunk 849 optimal weight: 20.0000 chunk 428 optimal weight: 1.9990 chunk 279 optimal weight: 6.9990 chunk 275 optimal weight: 7.9990 chunk 903 optimal weight: 20.0000 chunk 968 optimal weight: 7.9990 chunk 702 optimal weight: 50.0000 chunk 132 optimal weight: 20.0000 chunk 1117 optimal weight: 7.9990 overall best weight: 4.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 20 HIS ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 407 GLN ** b 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 77 HIS ** b 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 77 HIS ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1 390 ASN b1 487 GLN ** 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** w2 15 HIS ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 444 ASN ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 270 GLN b2 407 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3 356 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 148 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 168 GLN ** b4 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f5 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W5 27 GLN ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U5 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 77 HIS ** b5 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b5 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G0 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N0 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2 82 HIS ** G2 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 125 GLN G3 161 ASN ** C3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 85 ASN ** C4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C4 160 ASN ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J4 13 GLN N4 9 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.2490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 120983 Z= 0.227 Angle : 0.704 16.458 163895 Z= 0.359 Chirality : 0.044 0.317 17781 Planarity : 0.005 0.119 21595 Dihedral : 5.455 67.252 16731 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 23.46 Ramachandran Plot: Outliers : 0.32 % Allowed : 10.52 % Favored : 89.16 % Rotamer: Outliers : 0.04 % Allowed : 1.37 % Favored : 98.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.16 % 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: -1.23 (0.07), residues: 15056 helix: 0.72 (0.08), residues: 4742 sheet: -1.01 (0.10), residues: 2796 loop : -1.78 (0.07), residues: 7518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRPG3 205 HIS 0.013 0.001 HIS b 77 PHE 0.067 0.002 PHE U 39 TYR 0.034 0.001 TYRG0 53 ARG 0.023 0.000 ARGb2 95 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3074 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3073 time to evaluate : 9.823 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 4 PHE cc_start: 0.8715 (m-80) cc_final: 0.8497 (p90) REVERT: W 18 MET cc_start: 0.9561 (mmp) cc_final: 0.9318 (mmm) REVERT: W 29 ASP cc_start: 0.8980 (p0) cc_final: 0.8630 (p0) REVERT: W 34 GLU cc_start: 0.9182 (tp30) cc_final: 0.8852 (tp30) REVERT: W 35 PHE cc_start: 0.9380 (m-10) cc_final: 0.9003 (m-80) REVERT: W 49 GLU cc_start: 0.9232 (pt0) cc_final: 0.8926 (pt0) REVERT: W 67 TYR cc_start: 0.9181 (p90) cc_final: 0.8568 (p90) REVERT: w 3 ARG cc_start: 0.9657 (mmp80) cc_final: 0.9299 (mmp80) REVERT: w 16 ASP cc_start: 0.9553 (m-30) cc_final: 0.9304 (m-30) REVERT: w 47 ILE cc_start: 0.9566 (mm) cc_final: 0.9259 (mm) REVERT: w 51 GLU cc_start: 0.9228 (mt-10) cc_final: 0.8965 (mt-10) REVERT: w 56 MET cc_start: 0.8876 (ppp) cc_final: 0.8656 (ppp) REVERT: w 66 PHE cc_start: 0.9494 (m-80) cc_final: 0.9205 (m-80) REVERT: U 70 PHE cc_start: 0.8348 (m-10) cc_final: 0.8004 (m-10) REVERT: B 43 GLU cc_start: 0.8247 (pm20) cc_final: 0.8007 (pm20) REVERT: B 61 ASP cc_start: 0.9323 (t0) cc_final: 0.9116 (t0) REVERT: B 67 ASN cc_start: 0.9232 (t0) cc_final: 0.8785 (t0) REVERT: B 76 LEU cc_start: 0.9585 (mp) cc_final: 0.9147 (mp) REVERT: B 79 ASP cc_start: 0.8461 (m-30) cc_final: 0.8226 (m-30) REVERT: B 80 HIS cc_start: 0.9239 (m90) cc_final: 0.8542 (m90) REVERT: B 84 SER cc_start: 0.9295 (t) cc_final: 0.8986 (m) REVERT: B 236 VAL cc_start: 0.9081 (t) cc_final: 0.8842 (t) REVERT: B 268 GLN cc_start: 0.9522 (tp40) cc_final: 0.9015 (tp-100) REVERT: B 277 MET cc_start: 0.9433 (tpt) cc_final: 0.8276 (tpp) REVERT: B 337 ASP cc_start: 0.9305 (m-30) cc_final: 0.8767 (m-30) REVERT: B 339 LEU cc_start: 0.9246 (tp) cc_final: 0.8963 (tp) REVERT: B 366 LEU cc_start: 0.9142 (mm) cc_final: 0.8807 (mm) REVERT: B 410 GLN cc_start: 0.9210 (mt0) cc_final: 0.8575 (mp10) REVERT: B 433 PHE cc_start: 0.9079 (m-80) cc_final: 0.8793 (m-80) REVERT: B 453 MET cc_start: 0.8696 (ptm) cc_final: 0.8363 (ptt) REVERT: B 484 ASP cc_start: 0.9043 (m-30) cc_final: 0.8713 (m-30) REVERT: b 67 ASN cc_start: 0.9192 (t0) cc_final: 0.8592 (t0) REVERT: b 75 GLN cc_start: 0.8931 (tp-100) cc_final: 0.8407 (tp-100) REVERT: b 91 ARG cc_start: 0.8950 (mmp80) cc_final: 0.8718 (mmm160) REVERT: b 105 ARG cc_start: 0.9424 (ptp-170) cc_final: 0.9115 (ptp90) REVERT: b 136 MET cc_start: 0.9381 (mpp) cc_final: 0.8670 (mpp) REVERT: b 137 MET cc_start: 0.9587 (mmm) cc_final: 0.9238 (mmm) REVERT: b 144 MET cc_start: 0.9511 (tpp) cc_final: 0.9183 (tpp) REVERT: b 215 MET cc_start: 0.9052 (mpp) cc_final: 0.8663 (mpp) REVERT: b 323 VAL cc_start: 0.9483 (t) cc_final: 0.9209 (m) REVERT: b 334 MET cc_start: 0.6961 (mmp) cc_final: 0.6745 (mmp) REVERT: b 354 PHE cc_start: 0.9371 (t80) cc_final: 0.9155 (t80) REVERT: b 360 ARG cc_start: 0.8947 (mtm-85) cc_final: 0.8709 (ttm110) REVERT: b 459 LYS cc_start: 0.9453 (mptt) cc_final: 0.8852 (mmmm) REVERT: b 462 GLN cc_start: 0.9399 (mt0) cc_final: 0.8746 (mt0) REVERT: b 463 GLU cc_start: 0.9230 (pt0) cc_final: 0.8939 (pt0) REVERT: b 477 LYS cc_start: 0.9644 (ptpp) cc_final: 0.9178 (ptpp) REVERT: b 481 LYS cc_start: 0.9455 (pttt) cc_final: 0.9055 (tppt) REVERT: W1 11 ARG cc_start: 0.9365 (tpp80) cc_final: 0.9036 (tpp80) REVERT: W1 44 LYS cc_start: 0.9617 (mtmm) cc_final: 0.9200 (mtmm) REVERT: W1 60 ARG cc_start: 0.9258 (ttm-80) cc_final: 0.8965 (ptm160) REVERT: W1 61 ARG cc_start: 0.8936 (mtp85) cc_final: 0.8707 (mtp85) REVERT: w1 28 LYS cc_start: 0.9494 (tppt) cc_final: 0.8946 (tppt) REVERT: w1 29 ASP cc_start: 0.9068 (m-30) cc_final: 0.8850 (m-30) REVERT: w1 32 ARG cc_start: 0.8397 (ttm-80) cc_final: 0.8188 (ttm-80) REVERT: w1 45 LYS cc_start: 0.9574 (pttm) cc_final: 0.9299 (ptpp) REVERT: w1 51 GLU cc_start: 0.8632 (tm-30) cc_final: 0.8407 (tm-30) REVERT: U1 6 HIS cc_start: 0.9369 (m-70) cc_final: 0.8981 (m170) REVERT: U1 38 ASP cc_start: 0.7031 (t0) cc_final: 0.6753 (t0) REVERT: U1 134 MET cc_start: 0.5744 (mpp) cc_final: 0.5179 (mpp) REVERT: B1 105 ARG cc_start: 0.9154 (ptp-170) cc_final: 0.8853 (ptp-170) REVERT: B1 122 ASP cc_start: 0.8078 (m-30) cc_final: 0.7721 (m-30) REVERT: B1 144 MET cc_start: 0.9268 (tpp) cc_final: 0.8998 (tpp) REVERT: B1 145 HIS cc_start: 0.9492 (t-90) cc_final: 0.9070 (t-90) REVERT: B1 215 MET cc_start: 0.8675 (mpp) cc_final: 0.7940 (mpp) REVERT: B1 255 MET cc_start: 0.9257 (mtm) cc_final: 0.8823 (mtm) REVERT: B1 258 MET cc_start: 0.9065 (ppp) cc_final: 0.8716 (ppp) REVERT: B1 268 GLN cc_start: 0.9441 (tp-100) cc_final: 0.8818 (tp-100) REVERT: B1 270 GLN cc_start: 0.9406 (tt0) cc_final: 0.9143 (tt0) REVERT: B1 349 ASN cc_start: 0.8615 (p0) cc_final: 0.8074 (p0) REVERT: B1 380 MET cc_start: 0.7896 (tpp) cc_final: 0.7643 (tpp) REVERT: B1 397 MET cc_start: 0.9317 (mmm) cc_final: 0.9010 (mmm) REVERT: B1 466 MET cc_start: 0.9665 (ttm) cc_final: 0.9260 (ttt) REVERT: B1 467 LEU cc_start: 0.9788 (mt) cc_final: 0.9434 (pp) REVERT: B1 499 GLU cc_start: 0.9512 (tm-30) cc_final: 0.9291 (tm-30) REVERT: b1 136 MET cc_start: 0.9406 (mtp) cc_final: 0.9101 (mtp) REVERT: b1 187 ARG cc_start: 0.8414 (tpp80) cc_final: 0.8082 (tpp80) REVERT: b1 204 TYR cc_start: 0.9239 (m-80) cc_final: 0.8807 (m-80) REVERT: b1 238 GLU cc_start: 0.9098 (tm-30) cc_final: 0.8624 (tm-30) REVERT: b1 241 GLU cc_start: 0.8207 (pp20) cc_final: 0.7558 (pp20) REVERT: b1 251 PHE cc_start: 0.9729 (m-80) cc_final: 0.9524 (m-80) REVERT: b1 260 MET cc_start: 0.9740 (mmt) cc_final: 0.9320 (mmm) REVERT: b1 269 LEU cc_start: 0.9450 (tt) cc_final: 0.9117 (tt) REVERT: b1 270 GLN cc_start: 0.9578 (mt0) cc_final: 0.9174 (mt0) REVERT: b1 273 ILE cc_start: 0.9633 (mm) cc_final: 0.9387 (mm) REVERT: b1 277 MET cc_start: 0.8569 (ppp) cc_final: 0.8103 (ppp) REVERT: b1 292 MET cc_start: 0.9238 (mtm) cc_final: 0.8950 (mtm) REVERT: b1 329 LYS cc_start: 0.8915 (mttt) cc_final: 0.8508 (mtpt) REVERT: b1 358 LEU cc_start: 0.9429 (mm) cc_final: 0.9201 (mm) REVERT: b1 359 LEU cc_start: 0.9365 (mp) cc_final: 0.8995 (mp) REVERT: b1 410 GLN cc_start: 0.9476 (mp10) cc_final: 0.9144 (mm-40) REVERT: b1 439 ARG cc_start: 0.8851 (mtt90) cc_final: 0.8343 (ttm110) REVERT: f2 65 LEU cc_start: 0.9232 (tp) cc_final: 0.8891 (mt) REVERT: W2 21 LYS cc_start: 0.8979 (mtmm) cc_final: 0.8473 (mtmt) REVERT: W2 34 GLU cc_start: 0.9107 (mm-30) cc_final: 0.8810 (mm-30) REVERT: W2 47 ILE cc_start: 0.9573 (mm) cc_final: 0.9298 (mm) REVERT: W2 49 GLU cc_start: 0.9089 (pp20) cc_final: 0.8884 (pp20) REVERT: W2 51 GLU cc_start: 0.9630 (pt0) cc_final: 0.9156 (pt0) REVERT: w2 34 GLU cc_start: 0.8603 (pm20) cc_final: 0.8253 (pm20) REVERT: w2 51 GLU cc_start: 0.9457 (tm-30) cc_final: 0.9027 (tm-30) REVERT: w2 56 MET cc_start: 0.8983 (mpp) cc_final: 0.8529 (mpp) REVERT: w2 59 ARG cc_start: 0.9013 (tpp80) cc_final: 0.8639 (mmm160) REVERT: U2 92 MET cc_start: 0.8755 (tmm) cc_final: 0.8525 (tmm) REVERT: U2 105 MET cc_start: 0.9098 (tmm) cc_final: 0.8519 (tmm) REVERT: U2 134 MET cc_start: 0.7910 (pmm) cc_final: 0.7434 (pmm) REVERT: B2 136 MET cc_start: 0.9276 (ptp) cc_final: 0.8798 (ptp) REVERT: B2 137 MET cc_start: 0.9045 (mmm) cc_final: 0.8566 (mmm) REVERT: B2 204 TYR cc_start: 0.8821 (m-80) cc_final: 0.8488 (m-80) REVERT: B2 211 TYR cc_start: 0.8621 (t80) cc_final: 0.8076 (t80) REVERT: B2 277 MET cc_start: 0.9378 (ptp) cc_final: 0.9076 (ptp) REVERT: B2 278 TYR cc_start: 0.9238 (m-80) cc_final: 0.8726 (m-10) REVERT: B2 329 LYS cc_start: 0.9215 (pttm) cc_final: 0.8805 (pttp) REVERT: B2 349 ASN cc_start: 0.8525 (p0) cc_final: 0.8043 (p0) REVERT: B2 380 MET cc_start: 0.8968 (mtm) cc_final: 0.8359 (mtt) REVERT: B2 402 PHE cc_start: 0.9115 (m-80) cc_final: 0.8596 (m-80) REVERT: B2 414 CYS cc_start: 0.9214 (m) cc_final: 0.8980 (m) REVERT: B2 466 MET cc_start: 0.9537 (ttp) cc_final: 0.9321 (ttt) REVERT: b2 31 PHE cc_start: 0.9096 (t80) cc_final: 0.8789 (t80) REVERT: b2 52 ASN cc_start: 0.8310 (t0) cc_final: 0.7543 (t0) REVERT: b2 76 LEU cc_start: 0.9668 (mt) cc_final: 0.9364 (mt) REVERT: b2 80 HIS cc_start: 0.9356 (m90) cc_final: 0.8754 (m90) REVERT: b2 136 MET cc_start: 0.9422 (mtp) cc_final: 0.9015 (mtp) REVERT: b2 137 MET cc_start: 0.9054 (mmm) cc_final: 0.8712 (mmm) REVERT: b2 144 MET cc_start: 0.9470 (tpp) cc_final: 0.9192 (tpp) REVERT: b2 150 GLU cc_start: 0.8429 (pm20) cc_final: 0.7413 (pm20) REVERT: b2 169 PHE cc_start: 0.8883 (m-80) cc_final: 0.8548 (m-80) REVERT: b2 233 PHE cc_start: 0.9214 (t80) cc_final: 0.8853 (t80) REVERT: b2 265 GLN cc_start: 0.8828 (pp30) cc_final: 0.8613 (pp30) REVERT: b2 268 GLN cc_start: 0.9785 (tp40) cc_final: 0.9165 (tm-30) REVERT: b2 292 MET cc_start: 0.9682 (mpp) cc_final: 0.9291 (mpp) REVERT: b2 349 ASN cc_start: 0.9205 (p0) cc_final: 0.8790 (p0) REVERT: b2 380 MET cc_start: 0.6775 (mmm) cc_final: 0.6502 (mmm) REVERT: b2 384 THR cc_start: 0.9434 (p) cc_final: 0.9230 (p) REVERT: b2 397 MET cc_start: 0.8980 (mmp) cc_final: 0.8421 (mmm) REVERT: b2 453 MET cc_start: 0.8942 (ptp) cc_final: 0.8563 (ptp) REVERT: b2 466 MET cc_start: 0.8890 (ppp) cc_final: 0.8558 (ppp) REVERT: b2 476 GLU cc_start: 0.8668 (mm-30) cc_final: 0.8201 (mm-30) REVERT: W3 21 LYS cc_start: 0.9207 (mmtm) cc_final: 0.8910 (mmtm) REVERT: W3 51 GLU cc_start: 0.9589 (tt0) cc_final: 0.9117 (tm-30) REVERT: W3 56 MET cc_start: 0.8070 (tmm) cc_final: 0.7466 (tmm) REVERT: W3 59 ARG cc_start: 0.9258 (tpt-90) cc_final: 0.8568 (mmm160) REVERT: w3 27 GLN cc_start: 0.8535 (tm-30) cc_final: 0.8308 (tm-30) REVERT: w3 60 ARG cc_start: 0.8469 (mtp85) cc_final: 0.7820 (mtp85) REVERT: U3 92 MET cc_start: 0.8175 (ppp) cc_final: 0.7670 (ppp) REVERT: B3 175 LYS cc_start: 0.9081 (mtpt) cc_final: 0.8692 (ttmt) REVERT: B3 233 PHE cc_start: 0.8919 (t80) cc_final: 0.8130 (t80) REVERT: B3 258 MET cc_start: 0.9776 (mmm) cc_final: 0.9394 (mmm) REVERT: B3 277 MET cc_start: 0.9299 (tpp) cc_final: 0.9023 (tpp) REVERT: B3 342 GLN cc_start: 0.8607 (mp10) cc_final: 0.8224 (mp10) REVERT: B3 352 SER cc_start: 0.9508 (p) cc_final: 0.9045 (p) REVERT: B3 354 PHE cc_start: 0.9568 (t80) cc_final: 0.8929 (t80) REVERT: B3 356 GLN cc_start: 0.9454 (mm110) cc_final: 0.9117 (mm110) REVERT: B3 418 GLU cc_start: 0.9391 (tt0) cc_final: 0.8953 (tm-30) REVERT: B3 477 LYS cc_start: 0.9745 (mmmm) cc_final: 0.9372 (mmmm) REVERT: b3 75 GLN cc_start: 0.9626 (tp40) cc_final: 0.9379 (tp40) REVERT: b3 137 MET cc_start: 0.9294 (mmt) cc_final: 0.8727 (mmm) REVERT: b3 144 MET cc_start: 0.9256 (tmm) cc_final: 0.8672 (tmm) REVERT: b3 188 ASN cc_start: 0.9280 (m-40) cc_final: 0.8682 (p0) REVERT: b3 215 MET cc_start: 0.3419 (pmm) cc_final: 0.2863 (pmm) REVERT: b3 226 LEU cc_start: 0.9417 (tp) cc_final: 0.9217 (tp) REVERT: b3 251 PHE cc_start: 0.9714 (m-80) cc_final: 0.9513 (m-80) REVERT: b3 324 ARG cc_start: 0.9221 (mmm-85) cc_final: 0.8728 (mmm-85) REVERT: b3 325 LEU cc_start: 0.9446 (mt) cc_final: 0.8958 (mt) REVERT: b3 349 ASN cc_start: 0.8976 (p0) cc_final: 0.8318 (p0) REVERT: b3 351 TYR cc_start: 0.9185 (t80) cc_final: 0.8693 (t80) REVERT: b3 355 GLU cc_start: 0.9689 (mm-30) cc_final: 0.9247 (mm-30) REVERT: b3 399 ARG cc_start: 0.9273 (mmm-85) cc_final: 0.8919 (mmm-85) REVERT: b3 411 MET cc_start: 0.9484 (mtm) cc_final: 0.8961 (mtt) REVERT: b3 475 TYR cc_start: 0.8478 (m-80) cc_final: 0.7975 (m-80) REVERT: b3 495 ARG cc_start: 0.9311 (ttm-80) cc_final: 0.9042 (tpp80) REVERT: W4 18 MET cc_start: 0.9418 (tpp) cc_final: 0.8957 (tpp) REVERT: w4 16 ASP cc_start: 0.9317 (t0) cc_final: 0.9018 (t0) REVERT: w4 18 MET cc_start: 0.9025 (tpp) cc_final: 0.8644 (tpp) REVERT: w4 34 GLU cc_start: 0.8578 (tm-30) cc_final: 0.8139 (tm-30) REVERT: w4 36 THR cc_start: 0.9168 (t) cc_final: 0.8931 (t) REVERT: w4 44 LYS cc_start: 0.9523 (mtmm) cc_final: 0.9229 (mtmm) REVERT: w4 49 GLU cc_start: 0.9427 (tm-30) cc_final: 0.9103 (pt0) REVERT: w4 56 MET cc_start: 0.8988 (mmp) cc_final: 0.8686 (mmm) REVERT: U4 4 MET cc_start: 0.8700 (tmm) cc_final: 0.7589 (tmm) REVERT: U4 111 ASP cc_start: 0.9162 (m-30) cc_final: 0.8433 (t0) REVERT: B4 25 HIS cc_start: 0.8406 (t-90) cc_final: 0.8129 (t-90) REVERT: B4 55 ARG cc_start: 0.9408 (ttm170) cc_final: 0.8471 (mtp85) REVERT: B4 75 GLN cc_start: 0.8928 (tp-100) cc_final: 0.8349 (tp-100) REVERT: B4 78 GLN cc_start: 0.9417 (tt0) cc_final: 0.9191 (tt0) REVERT: B4 115 TRP cc_start: 0.8993 (t-100) cc_final: 0.8670 (t-100) REVERT: B4 136 MET cc_start: 0.9085 (mtp) cc_final: 0.8488 (mtp) REVERT: B4 137 MET cc_start: 0.9391 (tpt) cc_final: 0.9025 (tmm) REVERT: B4 144 MET cc_start: 0.9327 (ppp) cc_final: 0.8842 (ppp) REVERT: B4 145 HIS cc_start: 0.9186 (t-90) cc_final: 0.8061 (t-90) REVERT: B4 176 ARG cc_start: 0.9036 (mmp-170) cc_final: 0.8593 (mmm-85) REVERT: B4 211 TYR cc_start: 0.8478 (t80) cc_final: 0.7957 (t80) REVERT: B4 236 VAL cc_start: 0.9469 (t) cc_final: 0.8931 (t) REVERT: B4 255 MET cc_start: 0.9549 (pmm) cc_final: 0.9233 (pmm) REVERT: B4 277 MET cc_start: 0.8943 (tpp) cc_final: 0.8195 (tpp) REVERT: B4 285 GLU cc_start: 0.9531 (tm-30) cc_final: 0.9234 (tm-30) REVERT: B4 380 MET cc_start: 0.7989 (ttt) cc_final: 0.7657 (tpp) REVERT: B4 396 PHE cc_start: 0.9372 (m-10) cc_final: 0.9053 (m-80) REVERT: B4 397 MET cc_start: 0.9135 (mmm) cc_final: 0.8927 (mmm) REVERT: B4 401 LYS cc_start: 0.9584 (tmtt) cc_final: 0.9244 (tptp) REVERT: B4 463 GLU cc_start: 0.9310 (mm-30) cc_final: 0.8999 (tm-30) REVERT: B4 466 MET cc_start: 0.9649 (ttp) cc_final: 0.9409 (ttp) REVERT: B4 467 LEU cc_start: 0.9572 (mt) cc_final: 0.9122 (mt) REVERT: B4 488 GLU cc_start: 0.9284 (mt-10) cc_final: 0.9056 (mt-10) REVERT: b4 52 ASN cc_start: 0.9369 (m110) cc_final: 0.8558 (t0) REVERT: b4 80 HIS cc_start: 0.9175 (m170) cc_final: 0.8891 (m-70) REVERT: b4 136 MET cc_start: 0.9237 (mtt) cc_final: 0.8683 (mtt) REVERT: b4 137 MET cc_start: 0.9301 (mmt) cc_final: 0.9026 (mmm) REVERT: b4 152 PHE cc_start: 0.8035 (m-80) cc_final: 0.7036 (m-80) REVERT: b4 246 ARG cc_start: 0.8424 (mmm-85) cc_final: 0.8055 (mmm160) REVERT: b4 255 MET cc_start: 0.9796 (ptp) cc_final: 0.9229 (pmm) REVERT: b4 271 SER cc_start: 0.8962 (p) cc_final: 0.8542 (p) REVERT: b4 289 GLN cc_start: 0.8804 (tp-100) cc_final: 0.8563 (tp-100) REVERT: b4 340 ASN cc_start: 0.8831 (m110) cc_final: 0.8591 (m-40) REVERT: b4 397 MET cc_start: 0.8953 (mmp) cc_final: 0.8728 (mmm) REVERT: b4 410 GLN cc_start: 0.8524 (tm-30) cc_final: 0.8250 (tm-30) REVERT: b4 489 ILE cc_start: 0.9534 (mm) cc_final: 0.9296 (mm) REVERT: f5 4 PHE cc_start: 0.7190 (t80) cc_final: 0.6887 (t80) REVERT: w5 21 LYS cc_start: 0.8963 (ptpp) cc_final: 0.8714 (ptpp) REVERT: w5 44 LYS cc_start: 0.9527 (mtmm) cc_final: 0.9070 (mtmm) REVERT: w5 52 VAL cc_start: 0.9521 (t) cc_final: 0.9239 (t) REVERT: B5 67 ASN cc_start: 0.9202 (t0) cc_final: 0.8719 (t0) REVERT: B5 78 GLN cc_start: 0.9150 (mm-40) cc_final: 0.8551 (mm-40) REVERT: B5 136 MET cc_start: 0.9201 (mtt) cc_final: 0.8967 (mtt) REVERT: B5 181 ASN cc_start: 0.9744 (m-40) cc_final: 0.9302 (t0) REVERT: B5 209 ASP cc_start: 0.8863 (p0) cc_final: 0.8538 (p0) REVERT: B5 211 TYR cc_start: 0.8758 (t80) cc_final: 0.7956 (t80) REVERT: B5 238 GLU cc_start: 0.9112 (tm-30) cc_final: 0.8488 (tm-30) REVERT: B5 268 GLN cc_start: 0.9622 (tp40) cc_final: 0.9413 (tp40) REVERT: B5 283 GLU cc_start: 0.8759 (tp30) cc_final: 0.8465 (tp30) REVERT: B5 340 ASN cc_start: 0.9450 (m-40) cc_final: 0.9222 (m-40) REVERT: B5 393 TRP cc_start: 0.9503 (t-100) cc_final: 0.8856 (t-100) REVERT: B5 397 MET cc_start: 0.9483 (mtm) cc_final: 0.9197 (mtm) REVERT: B5 399 ARG cc_start: 0.9320 (mmp80) cc_final: 0.9062 (mmp80) REVERT: B5 407 GLN cc_start: 0.9529 (tt0) cc_final: 0.9224 (tt0) REVERT: B5 463 GLU cc_start: 0.9642 (pp20) cc_final: 0.9400 (pp20) REVERT: b5 25 HIS cc_start: 0.9023 (m90) cc_final: 0.8755 (m90) REVERT: b5 36 ARG cc_start: 0.9257 (ptp-170) cc_final: 0.8485 (ptp90) REVERT: b5 75 GLN cc_start: 0.8579 (tp-100) cc_final: 0.8334 (tp40) REVERT: b5 112 GLU cc_start: 0.9495 (mm-30) cc_final: 0.9130 (mm-30) REVERT: b5 122 ASP cc_start: 0.8727 (m-30) cc_final: 0.8445 (m-30) REVERT: b5 136 MET cc_start: 0.9205 (mtp) cc_final: 0.8851 (mtp) REVERT: b5 137 MET cc_start: 0.9116 (mtm) cc_final: 0.8806 (mtm) REVERT: b5 150 GLU cc_start: 0.9211 (pm20) cc_final: 0.8636 (pm20) REVERT: b5 249 ASN cc_start: 0.9434 (p0) cc_final: 0.9165 (p0) REVERT: b5 396 PHE cc_start: 0.9689 (m-80) cc_final: 0.9332 (m-10) REVERT: b5 499 GLU cc_start: 0.9246 (mt-10) cc_final: 0.8906 (mt-10) REVERT: A0 32 TYR cc_start: 0.8746 (m-80) cc_final: 0.8445 (m-80) REVERT: A0 34 PHE cc_start: 0.8820 (m-10) cc_final: 0.8233 (m-80) REVERT: A0 38 LYS cc_start: 0.9028 (tppt) cc_final: 0.8499 (tppt) REVERT: A0 88 MET cc_start: 0.8580 (pmm) cc_final: 0.8271 (pmm) REVERT: A0 129 MET cc_start: 0.8842 (mmm) cc_final: 0.8570 (mmm) REVERT: A0 267 LEU cc_start: 0.8728 (pt) cc_final: 0.8490 (pt) REVERT: A0 269 ASP cc_start: 0.9221 (t0) cc_final: 0.9011 (t70) REVERT: A0 328 LEU cc_start: 0.8798 (mm) cc_final: 0.8549 (mm) REVERT: A0 333 ASP cc_start: 0.9673 (m-30) cc_final: 0.9365 (m-30) REVERT: G0 32 TYR cc_start: 0.8276 (m-10) cc_final: 0.7611 (m-10) REVERT: G0 50 MET cc_start: 0.8343 (mmp) cc_final: 0.7701 (mmp) REVERT: G0 85 ASN cc_start: 0.8817 (t0) cc_final: 0.8468 (t0) REVERT: G0 96 GLU cc_start: 0.6998 (tt0) cc_final: 0.6569 (tt0) REVERT: G0 113 MET cc_start: 0.9454 (mmp) cc_final: 0.9216 (mmp) REVERT: G0 120 GLU cc_start: 0.9572 (tp30) cc_final: 0.9269 (tp30) REVERT: G0 148 ASP cc_start: 0.9334 (p0) cc_final: 0.9099 (p0) REVERT: G0 244 MET cc_start: 0.8939 (tpp) cc_final: 0.8587 (tpp) REVERT: G0 272 MET cc_start: 0.8730 (ppp) cc_final: 0.8017 (ppp) REVERT: G0 322 GLN cc_start: 0.8752 (pm20) cc_final: 0.8527 (pm20) REVERT: G0 327 MET cc_start: 0.8060 (mmp) cc_final: 0.7781 (mmp) REVERT: C0 50 MET cc_start: 0.6091 (mpp) cc_final: 0.5434 (tpt) REVERT: C0 97 ASP cc_start: 0.9572 (p0) cc_final: 0.8944 (p0) REVERT: C0 109 ARG cc_start: 0.9363 (mmm-85) cc_final: 0.8655 (mmm160) REVERT: C0 110 ARG cc_start: 0.9429 (mmm-85) cc_final: 0.8824 (mmm-85) REVERT: C0 113 MET cc_start: 0.9527 (ptp) cc_final: 0.7415 (ptt) REVERT: C0 123 ILE cc_start: 0.9393 (tt) cc_final: 0.8996 (tt) REVERT: C0 219 ASP cc_start: 0.9123 (m-30) cc_final: 0.8826 (p0) REVERT: C0 242 LYS cc_start: 0.9416 (mmmt) cc_final: 0.9159 (mmmt) REVERT: C0 270 ASN cc_start: 0.9165 (m-40) cc_final: 0.8895 (m-40) REVERT: C0 292 ASP cc_start: 0.9202 (t0) cc_final: 0.8871 (t0) REVERT: C0 295 ARG cc_start: 0.9512 (mtp85) cc_final: 0.9026 (mmm-85) REVERT: C0 329 LEU cc_start: 0.8716 (tp) cc_final: 0.7531 (tp) REVERT: C0 335 PHE cc_start: 0.8257 (m-80) cc_final: 0.7849 (m-10) REVERT: H0 75 PHE cc_start: 0.9407 (p90) cc_final: 0.9180 (p90) REVERT: H0 76 TYR cc_start: 0.9060 (m-10) cc_final: 0.8801 (m-10) REVERT: H0 77 LYS cc_start: 0.9349 (ptmt) cc_final: 0.9043 (ptmt) REVERT: I0 109 ILE cc_start: 0.8922 (mp) cc_final: 0.8043 (tp) REVERT: J0 35 MET cc_start: 0.8224 (mmm) cc_final: 0.7912 (mmm) REVERT: J0 62 LEU cc_start: 0.9651 (tp) cc_final: 0.9404 (tp) REVERT: J0 75 PHE cc_start: 0.9775 (p90) cc_final: 0.9206 (p90) REVERT: N0 46 LYS cc_start: 0.9443 (mmmt) cc_final: 0.9222 (tptt) REVERT: N0 50 TRP cc_start: 0.8973 (t60) cc_final: 0.8470 (t60) REVERT: N0 76 TYR cc_start: 0.8481 (m-80) cc_final: 0.8089 (m-80) REVERT: N0 81 PHE cc_start: 0.9513 (m-80) cc_final: 0.9238 (m-80) REVERT: A1 34 PHE cc_start: 0.8720 (m-10) cc_final: 0.8201 (m-80) REVERT: A1 154 MET cc_start: 0.9465 (mmt) cc_final: 0.9162 (mmt) REVERT: A1 200 PHE cc_start: 0.8881 (m-10) cc_final: 0.8611 (m-10) REVERT: A1 272 MET cc_start: 0.8989 (tpt) cc_final: 0.8691 (tpp) REVERT: A1 326 LEU cc_start: 0.9080 (mm) cc_final: 0.8729 (mm) REVERT: A1 327 MET cc_start: 0.8387 (ptp) cc_final: 0.8015 (mpp) REVERT: G1 30 GLU cc_start: 0.8374 (mp0) cc_final: 0.8064 (mp0) REVERT: G1 32 TYR cc_start: 0.9070 (m-80) cc_final: 0.8812 (m-80) REVERT: G1 61 GLU cc_start: 0.9106 (pm20) cc_final: 0.8642 (pm20) REVERT: G1 85 ASN cc_start: 0.8936 (t0) cc_final: 0.8711 (t0) REVERT: G1 106 TYR cc_start: 0.9266 (t80) cc_final: 0.9004 (t80) REVERT: G1 116 MET cc_start: 0.9507 (mmp) cc_final: 0.8965 (mmm) REVERT: G1 128 GLU cc_start: 0.9090 (tp30) cc_final: 0.8824 (tp30) REVERT: G1 216 GLU cc_start: 0.9438 (pp20) cc_final: 0.9182 (pp20) REVERT: G1 290 ASP cc_start: 0.8102 (t0) cc_final: 0.7616 (t0) REVERT: G1 292 ASP cc_start: 0.9226 (t0) cc_final: 0.8848 (t0) REVERT: C1 3 MET cc_start: 0.5794 (ttp) cc_final: 0.5240 (ttp) REVERT: C1 34 PHE cc_start: 0.7584 (m-80) cc_final: 0.7037 (m-80) REVERT: C1 50 MET cc_start: 0.7077 (pmm) cc_final: 0.6845 (tpt) REVERT: C1 112 ILE cc_start: 0.9793 (pt) cc_final: 0.9544 (pt) REVERT: C1 113 MET cc_start: 0.9091 (mmt) cc_final: 0.8797 (mmm) REVERT: C1 128 GLU cc_start: 0.8562 (tm-30) cc_final: 0.8143 (tm-30) REVERT: C1 154 MET cc_start: 0.9237 (mmt) cc_final: 0.8705 (mmt) REVERT: C1 272 MET cc_start: 0.7901 (ppp) cc_final: 0.7486 (ppp) REVERT: C1 284 THR cc_start: 0.9546 (p) cc_final: 0.9308 (p) REVERT: H1 62 LEU cc_start: 0.9651 (tp) cc_final: 0.9349 (tp) REVERT: I1 39 MET cc_start: 0.8593 (ptp) cc_final: 0.8127 (ptm) REVERT: I1 76 TYR cc_start: 0.9284 (m-10) cc_final: 0.8893 (m-80) REVERT: I1 82 ARG cc_start: 0.8414 (ptp90) cc_final: 0.8064 (ptp90) REVERT: I1 88 TRP cc_start: 0.8969 (m100) cc_final: 0.8560 (m100) REVERT: J1 5 GLU cc_start: 0.9170 (pt0) cc_final: 0.8829 (pm20) REVERT: J1 39 MET cc_start: 0.8991 (pmm) cc_final: 0.8782 (pmm) REVERT: J1 62 LEU cc_start: 0.9323 (tp) cc_final: 0.9004 (tp) REVERT: N1 35 MET cc_start: 0.9636 (mpp) cc_final: 0.9381 (mpp) REVERT: N1 39 MET cc_start: 0.9340 (ptp) cc_final: 0.8987 (ptm) REVERT: N1 41 ASP cc_start: 0.8218 (t0) cc_final: 0.7790 (t0) REVERT: N1 62 LEU cc_start: 0.9372 (tp) cc_final: 0.8843 (tp) REVERT: N1 67 ASP cc_start: 0.9425 (p0) cc_final: 0.9206 (p0) REVERT: N1 76 TYR cc_start: 0.9327 (m-80) cc_final: 0.8910 (m-80) REVERT: A2 113 MET cc_start: 0.9302 (ppp) cc_final: 0.8976 (ppp) REVERT: A2 142 MET cc_start: 0.4547 (tpt) cc_final: 0.4154 (tpt) REVERT: A2 304 TYR cc_start: 0.8691 (t80) cc_final: 0.8026 (t80) REVERT: G2 64 ARG cc_start: 0.8792 (mpp80) cc_final: 0.8406 (ptp90) REVERT: G2 93 LEU cc_start: 0.9288 (mm) cc_final: 0.8987 (mt) REVERT: G2 116 MET cc_start: 0.9425 (mmp) cc_final: 0.9201 (mmp) REVERT: G2 153 ASP cc_start: 0.9075 (t0) cc_final: 0.8861 (t0) REVERT: G2 216 GLU cc_start: 0.9279 (mp0) cc_final: 0.8927 (mp0) REVERT: G2 265 ASN cc_start: 0.9363 (p0) cc_final: 0.8860 (p0) REVERT: G2 272 MET cc_start: 0.8304 (mtt) cc_final: 0.7779 (mtt) REVERT: G2 329 LEU cc_start: 0.9062 (pt) cc_final: 0.8589 (pt) REVERT: C2 16 LYS cc_start: 0.9125 (pttm) cc_final: 0.8780 (pttp) REVERT: C2 34 PHE cc_start: 0.8194 (m-80) cc_final: 0.7906 (m-80) REVERT: C2 212 LYS cc_start: 0.9001 (pttp) cc_final: 0.8663 (pttm) REVERT: C2 244 MET cc_start: 0.8733 (tpp) cc_final: 0.8282 (tpp) REVERT: C2 269 ASP cc_start: 0.9296 (p0) cc_final: 0.9092 (p0) REVERT: C2 272 MET cc_start: 0.8518 (tmm) cc_final: 0.8284 (tmm) REVERT: C2 328 LEU cc_start: 0.9024 (mm) cc_final: 0.8798 (mm) REVERT: I2 62 LEU cc_start: 0.9402 (pp) cc_final: 0.9153 (pp) REVERT: I2 76 TYR cc_start: 0.8749 (m-80) cc_final: 0.8339 (m-80) REVERT: I2 84 GLU cc_start: 0.9443 (mp0) cc_final: 0.9039 (mp0) REVERT: J2 35 MET cc_start: 0.8907 (mpp) cc_final: 0.8693 (mpp) REVERT: J2 75 PHE cc_start: 0.9680 (p90) cc_final: 0.9306 (p90) REVERT: N2 28 LEU cc_start: 0.9121 (pt) cc_final: 0.8910 (pt) REVERT: N2 41 ASP cc_start: 0.8473 (m-30) cc_final: 0.8239 (m-30) REVERT: N2 76 TYR cc_start: 0.9122 (m-80) cc_final: 0.8825 (m-80) REVERT: N2 88 TRP cc_start: 0.9008 (m100) cc_final: 0.8781 (m100) REVERT: N2 102 PHE cc_start: 0.9182 (m-80) cc_final: 0.8477 (m-80) REVERT: A3 28 PHE cc_start: 0.9152 (m-80) cc_final: 0.8879 (m-80) REVERT: A3 32 TYR cc_start: 0.8671 (m-80) cc_final: 0.8133 (m-80) REVERT: A3 111 ILE cc_start: 0.9478 (tp) cc_final: 0.9195 (pt) REVERT: A3 114 GLN cc_start: 0.9366 (tt0) cc_final: 0.9034 (tp40) REVERT: A3 129 MET cc_start: 0.9471 (tmm) cc_final: 0.9258 (tmm) REVERT: A3 154 MET cc_start: 0.8588 (ppp) cc_final: 0.8141 (ppp) REVERT: A3 333 ASP cc_start: 0.9313 (p0) cc_final: 0.9004 (p0) REVERT: G3 3 MET cc_start: 0.8662 (ppp) cc_final: 0.8119 (ppp) REVERT: G3 14 GLU cc_start: 0.8492 (tm-30) cc_final: 0.8165 (tm-30) REVERT: G3 32 TYR cc_start: 0.8865 (m-10) cc_final: 0.8301 (m-10) REVERT: G3 50 MET cc_start: 0.8189 (mmm) cc_final: 0.7969 (mmm) REVERT: G3 116 MET cc_start: 0.9622 (mmp) cc_final: 0.9297 (mmm) REVERT: G3 129 MET cc_start: 0.9573 (tmm) cc_final: 0.9278 (tmm) REVERT: G3 154 MET cc_start: 0.8906 (mmm) cc_final: 0.8660 (mmm) REVERT: G3 185 GLU cc_start: 0.9245 (mm-30) cc_final: 0.9003 (mm-30) REVERT: G3 272 MET cc_start: 0.7546 (mmm) cc_final: 0.7341 (mmm) REVERT: G3 308 TRP cc_start: 0.9475 (p90) cc_final: 0.8865 (p90) REVERT: G3 333 ASP cc_start: 0.9228 (m-30) cc_final: 0.8985 (m-30) REVERT: G3 339 GLN cc_start: 0.9603 (tp40) cc_final: 0.9273 (tp-100) REVERT: C3 47 LEU cc_start: 0.9322 (mt) cc_final: 0.9029 (mp) REVERT: C3 50 MET cc_start: 0.0764 (ttp) cc_final: -0.0524 (tpt) REVERT: C3 140 TYR cc_start: 0.4952 (t80) cc_final: 0.4720 (t80) REVERT: C3 142 MET cc_start: 0.9280 (ttp) cc_final: 0.8850 (ttt) REVERT: C3 212 LYS cc_start: 0.9710 (tmtt) cc_final: 0.9244 (tptp) REVERT: C3 216 GLU cc_start: 0.8763 (pp20) cc_final: 0.8322 (pp20) REVERT: C3 241 TYR cc_start: 0.8596 (m-80) cc_final: 0.8331 (m-10) REVERT: C3 269 ASP cc_start: 0.8692 (p0) cc_final: 0.8395 (p0) REVERT: C3 272 MET cc_start: 0.8568 (mmp) cc_final: 0.8214 (mmp) REVERT: C3 284 THR cc_start: 0.9016 (p) cc_final: 0.8450 (p) REVERT: C3 320 MET cc_start: 0.8970 (tpt) cc_final: 0.8180 (tpt) REVERT: I3 75 PHE cc_start: 0.9343 (p90) cc_final: 0.8573 (p90) REVERT: I3 76 TYR cc_start: 0.8951 (m-10) cc_final: 0.8372 (m-10) REVERT: J3 15 ASN cc_start: 0.8327 (t0) cc_final: 0.8022 (t0) REVERT: J3 48 VAL cc_start: 0.9289 (t) cc_final: 0.9028 (t) REVERT: J3 75 PHE cc_start: 0.9667 (p90) cc_final: 0.9389 (p90) REVERT: J3 102 PHE cc_start: 0.8960 (m-80) cc_final: 0.8572 (m-80) REVERT: N3 35 MET cc_start: 0.9363 (mpp) cc_final: 0.9007 (mpp) REVERT: N3 39 MET cc_start: 0.9162 (pmm) cc_final: 0.8882 (pmm) REVERT: N3 40 LEU cc_start: 0.9235 (pt) cc_final: 0.8845 (pt) REVERT: N3 45 ARG cc_start: 0.8794 (mmt90) cc_final: 0.8057 (ptt90) REVERT: N3 90 GLU cc_start: 0.9573 (tp30) cc_final: 0.9288 (tp30) REVERT: A4 41 LEU cc_start: 0.8950 (pp) cc_final: 0.8349 (pt) REVERT: A4 43 GLN cc_start: 0.9227 (pm20) cc_final: 0.8926 (pp30) REVERT: A4 113 MET cc_start: 0.9712 (mmp) cc_final: 0.9468 (mmm) REVERT: A4 121 LEU cc_start: 0.9122 (tt) cc_final: 0.8834 (pp) REVERT: A4 129 MET cc_start: 0.9503 (tpp) cc_final: 0.9056 (tpp) REVERT: A4 153 ASP cc_start: 0.9241 (t70) cc_final: 0.8602 (p0) REVERT: A4 257 TYR cc_start: 0.8887 (p90) cc_final: 0.7880 (p90) REVERT: A4 339 GLN cc_start: 0.9416 (mm-40) cc_final: 0.9072 (mm-40) REVERT: G4 3 MET cc_start: 0.8862 (ttp) cc_final: 0.8530 (ttp) REVERT: G4 8 GLN cc_start: 0.9086 (tt0) cc_final: 0.8625 (pt0) REVERT: G4 50 MET cc_start: 0.6897 (mmt) cc_final: 0.5943 (mmm) REVERT: G4 85 ASN cc_start: 0.8618 (t0) cc_final: 0.8255 (t0) REVERT: G4 88 MET cc_start: 0.9123 (ptp) cc_final: 0.8463 (ptp) REVERT: G4 106 TYR cc_start: 0.9232 (t80) cc_final: 0.9032 (t80) REVERT: G4 107 ARG cc_start: 0.9345 (ttm110) cc_final: 0.9031 (mtm180) REVERT: G4 120 GLU cc_start: 0.9493 (tm-30) cc_final: 0.9234 (pp20) REVERT: G4 128 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8674 (tp30) REVERT: G4 132 VAL cc_start: 0.9748 (t) cc_final: 0.9104 (t) REVERT: G4 137 LYS cc_start: 0.9722 (tmtt) cc_final: 0.9431 (tptm) REVERT: G4 234 ASP cc_start: 0.7623 (t0) cc_final: 0.7353 (t0) REVERT: G4 244 MET cc_start: 0.8695 (tpp) cc_final: 0.8465 (tpp) REVERT: G4 306 LYS cc_start: 0.9272 (ttpt) cc_final: 0.8949 (tmmt) REVERT: G4 333 ASP cc_start: 0.8894 (p0) cc_final: 0.8644 (p0) REVERT: C4 34 PHE cc_start: 0.8212 (m-10) cc_final: 0.7880 (m-10) REVERT: C4 50 MET cc_start: 0.0636 (tpt) cc_final: -0.0571 (ttt) REVERT: C4 106 TYR cc_start: 0.9129 (t80) cc_final: 0.8924 (t80) REVERT: C4 113 MET cc_start: 0.9675 (mmp) cc_final: 0.9365 (mmm) REVERT: C4 154 MET cc_start: 0.9134 (ttm) cc_final: 0.8782 (ttm) REVERT: C4 170 TRP cc_start: 0.9041 (m-10) cc_final: 0.8732 (m-10) REVERT: C4 233 LYS cc_start: 0.8345 (pttm) cc_final: 0.8056 (pttm) REVERT: C4 292 ASP cc_start: 0.9502 (t0) cc_final: 0.8844 (t0) REVERT: C4 306 LYS cc_start: 0.8587 (ttmt) cc_final: 0.7976 (ttmt) REVERT: H4 39 MET cc_start: 0.8684 (ptm) cc_final: 0.8285 (ptm) REVERT: I4 39 MET cc_start: 0.9145 (pmm) cc_final: 0.8767 (pmm) REVERT: I4 40 LEU cc_start: 0.8768 (tp) cc_final: 0.8240 (tp) REVERT: I4 84 GLU cc_start: 0.9536 (mp0) cc_final: 0.9334 (mp0) REVERT: J4 61 ILE cc_start: 0.9611 (mm) cc_final: 0.9202 (tp) REVERT: N4 39 MET cc_start: 0.9390 (ptp) cc_final: 0.9178 (ptt) REVERT: N4 76 TYR cc_start: 0.8334 (m-80) cc_final: 0.8014 (m-80) outliers start: 1 outliers final: 0 residues processed: 3073 average time/residue: 0.9950 time to fit residues: 5299.9496 Evaluate side-chains 2513 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2513 time to evaluate : 9.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 1293 optimal weight: 5.9990 chunk 1361 optimal weight: 5.9990 chunk 1242 optimal weight: 0.8980 chunk 1324 optimal weight: 0.0870 chunk 797 optimal weight: 1.9990 chunk 577 optimal weight: 7.9990 chunk 1040 optimal weight: 40.0000 chunk 406 optimal weight: 8.9990 chunk 1197 optimal weight: 0.0980 chunk 1252 optimal weight: 30.0000 chunk 1320 optimal weight: 2.9990 overall best weight: 1.2162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 53 GLN ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 407 GLN b 34 GLN b 77 HIS ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 194 GLN ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** 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** ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U2 20 HIS ** B2 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 148 ASN B2 249 ASN ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 90 HIS b2 148 ASN b2 270 GLN B3 356 GLN b3 181 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b3 266 ASN b3 407 GLN ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4 154 GLN ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 34 GLN ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 168 GLN b4 356 GLN ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f5 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U5 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 77 HIS B5 145 HIS b5 266 ASN ** G0 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N0 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1 161 ASN ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N1 11 GLN ** A2 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A2 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2 82 HIS ** G2 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 322 GLN ** C3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C3 322 GLN ** H3 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4 43 GLN ** A4 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4 339 GLN C4 85 ASN C4 125 GLN ** H4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8295 moved from start: 0.2662 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 120983 Z= 0.195 Angle : 0.721 19.554 163895 Z= 0.361 Chirality : 0.045 0.267 17781 Planarity : 0.005 0.119 21595 Dihedral : 5.377 65.148 16731 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 21.13 Ramachandran Plot: Outliers : 0.30 % Allowed : 9.79 % Favored : 89.91 % Rotamer: Outliers : 0.09 % Allowed : 0.86 % Favored : 99.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.16 % 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: -1.23 (0.07), residues: 15056 helix: 0.67 (0.08), residues: 4742 sheet: -1.00 (0.10), residues: 2700 loop : -1.74 (0.07), residues: 7614 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRPG3 205 HIS 0.019 0.001 HISA0 82 PHE 0.071 0.002 PHE U 39 TYR 0.031 0.001 TYRG0 53 ARG 0.016 0.000 ARGb1 495 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3204 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 3197 time to evaluate : 9.930 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 4 PHE cc_start: 0.8644 (m-80) cc_final: 0.8430 (p90) REVERT: W 16 ASP cc_start: 0.9323 (p0) cc_final: 0.9070 (p0) REVERT: W 18 MET cc_start: 0.9531 (mmp) cc_final: 0.9253 (mmm) REVERT: W 34 GLU cc_start: 0.9139 (tp30) cc_final: 0.8834 (tp30) REVERT: W 45 LYS cc_start: 0.9326 (mttm) cc_final: 0.9035 (mmtp) REVERT: W 49 GLU cc_start: 0.9248 (pt0) cc_final: 0.8939 (pt0) REVERT: W 67 TYR cc_start: 0.9116 (p90) cc_final: 0.8472 (p90) REVERT: w 3 ARG cc_start: 0.9630 (mmp80) cc_final: 0.9275 (mmp80) REVERT: w 16 ASP cc_start: 0.9511 (m-30) cc_final: 0.9266 (m-30) REVERT: w 34 GLU cc_start: 0.9326 (pt0) cc_final: 0.9115 (pt0) REVERT: w 47 ILE cc_start: 0.9532 (mm) cc_final: 0.9221 (mm) REVERT: w 51 GLU cc_start: 0.9224 (mt-10) cc_final: 0.9006 (mt-10) REVERT: w 56 MET cc_start: 0.8833 (ppp) cc_final: 0.8629 (ppp) REVERT: w 66 PHE cc_start: 0.9448 (m-80) cc_final: 0.8926 (m-80) REVERT: U 70 PHE cc_start: 0.8341 (m-10) cc_final: 0.7983 (m-10) REVERT: U 83 TRP cc_start: 0.8407 (m100) cc_final: 0.8207 (m100) REVERT: B 43 GLU cc_start: 0.8122 (pm20) cc_final: 0.7872 (pm20) REVERT: B 67 ASN cc_start: 0.9293 (t0) cc_final: 0.8864 (t0) REVERT: B 79 ASP cc_start: 0.8391 (m-30) cc_final: 0.8143 (m-30) REVERT: B 80 HIS cc_start: 0.9147 (m90) cc_final: 0.8405 (m90) REVERT: B 84 SER cc_start: 0.9221 (t) cc_final: 0.8948 (m) REVERT: B 115 TRP cc_start: 0.9337 (t-100) cc_final: 0.9130 (t-100) REVERT: B 236 VAL cc_start: 0.9114 (t) cc_final: 0.8841 (t) REVERT: B 268 GLN cc_start: 0.9481 (tp40) cc_final: 0.8936 (tp-100) REVERT: B 269 LEU cc_start: 0.9447 (tt) cc_final: 0.9201 (tt) REVERT: B 273 ILE cc_start: 0.9425 (mm) cc_final: 0.9208 (mm) REVERT: B 277 MET cc_start: 0.9379 (tpt) cc_final: 0.8356 (tpp) REVERT: B 337 ASP cc_start: 0.9241 (m-30) cc_final: 0.8606 (m-30) REVERT: B 366 LEU cc_start: 0.9146 (mm) cc_final: 0.8936 (mm) REVERT: B 410 GLN cc_start: 0.9195 (mt0) cc_final: 0.8596 (mp10) REVERT: B 433 PHE cc_start: 0.9052 (m-80) cc_final: 0.8773 (m-80) REVERT: B 453 MET cc_start: 0.8514 (ptm) cc_final: 0.8265 (ptt) REVERT: B 484 ASP cc_start: 0.8975 (m-30) cc_final: 0.8682 (m-30) REVERT: b 67 ASN cc_start: 0.9121 (t0) cc_final: 0.8548 (t0) REVERT: b 75 GLN cc_start: 0.8904 (tp-100) cc_final: 0.8057 (tp-100) REVERT: b 79 ASP cc_start: 0.8200 (m-30) cc_final: 0.7577 (m-30) REVERT: b 105 ARG cc_start: 0.9420 (ptp-170) cc_final: 0.9104 (ptp90) REVERT: b 136 MET cc_start: 0.9375 (mpp) cc_final: 0.8686 (mpp) REVERT: b 137 MET cc_start: 0.9571 (mmm) cc_final: 0.9232 (mmm) REVERT: b 144 MET cc_start: 0.9502 (tpp) cc_final: 0.9161 (tpp) REVERT: b 262 ASP cc_start: 0.9412 (t70) cc_final: 0.9197 (t0) REVERT: b 334 MET cc_start: 0.6833 (mmp) cc_final: 0.6628 (mmp) REVERT: b 354 PHE cc_start: 0.9408 (t80) cc_final: 0.9164 (t80) REVERT: b 360 ARG cc_start: 0.8959 (mtm-85) cc_final: 0.8680 (ttm110) REVERT: b 459 LYS cc_start: 0.9367 (mptt) cc_final: 0.8959 (mmtm) REVERT: b 462 GLN cc_start: 0.9471 (mt0) cc_final: 0.8949 (mt0) REVERT: b 463 GLU cc_start: 0.9237 (pt0) cc_final: 0.8988 (pt0) REVERT: b 477 LYS cc_start: 0.9676 (ptpp) cc_final: 0.9208 (ptpp) REVERT: b 481 LYS cc_start: 0.9463 (pttt) cc_final: 0.9051 (tppt) REVERT: f1 65 LEU cc_start: 0.9408 (tp) cc_final: 0.9164 (tp) REVERT: W1 60 ARG cc_start: 0.9268 (ttm-80) cc_final: 0.8951 (ptm160) REVERT: W1 61 ARG cc_start: 0.8949 (mtp85) cc_final: 0.8698 (mtp85) REVERT: w1 32 ARG cc_start: 0.8333 (ttm-80) cc_final: 0.8054 (ttm-80) REVERT: U1 6 HIS cc_start: 0.9339 (m-70) cc_final: 0.9013 (m170) REVERT: U1 92 MET cc_start: 0.8856 (ppp) cc_final: 0.8617 (ppp) REVERT: U1 111 ASP cc_start: 0.9268 (m-30) cc_final: 0.9052 (m-30) REVERT: U1 134 MET cc_start: 0.5732 (mpp) cc_final: 0.5199 (mpp) REVERT: B1 35 LEU cc_start: 0.9521 (pt) cc_final: 0.9262 (pt) REVERT: B1 63 LEU cc_start: 0.9662 (mt) cc_final: 0.9428 (mt) REVERT: B1 105 ARG cc_start: 0.9154 (ptp-170) cc_final: 0.8861 (ptp-170) REVERT: B1 122 ASP cc_start: 0.7974 (m-30) cc_final: 0.7667 (m-30) REVERT: B1 144 MET cc_start: 0.9204 (tpp) cc_final: 0.8943 (tpp) REVERT: B1 145 HIS cc_start: 0.9471 (t-90) cc_final: 0.9050 (t-90) REVERT: B1 215 MET cc_start: 0.8712 (mpp) cc_final: 0.8275 (mpp) REVERT: B1 255 MET cc_start: 0.9256 (mtm) cc_final: 0.8832 (mtm) REVERT: B1 258 MET cc_start: 0.9074 (ppp) cc_final: 0.8784 (ppp) REVERT: B1 268 GLN cc_start: 0.9434 (tp-100) cc_final: 0.8798 (tp-100) REVERT: B1 349 ASN cc_start: 0.8632 (p0) cc_final: 0.8078 (p0) REVERT: B1 355 GLU cc_start: 0.9467 (pp20) cc_final: 0.9101 (pp20) REVERT: B1 397 MET cc_start: 0.9308 (mmm) cc_final: 0.8968 (mmm) REVERT: B1 445 CYS cc_start: 0.8359 (p) cc_final: 0.8111 (p) REVERT: B1 466 MET cc_start: 0.9699 (ttm) cc_final: 0.9312 (ttt) REVERT: B1 467 LEU cc_start: 0.9785 (mt) cc_final: 0.9369 (pp) REVERT: B1 478 GLU cc_start: 0.9532 (mm-30) cc_final: 0.9281 (mm-30) REVERT: B1 499 GLU cc_start: 0.9506 (tm-30) cc_final: 0.9298 (tm-30) REVERT: b1 136 MET cc_start: 0.9449 (mtp) cc_final: 0.9236 (mtp) REVERT: b1 137 MET cc_start: 0.8861 (mmp) cc_final: 0.8081 (mmm) REVERT: b1 187 ARG cc_start: 0.8391 (tpp80) cc_final: 0.8084 (tpp80) REVERT: b1 204 TYR cc_start: 0.9147 (m-80) cc_final: 0.8797 (m-80) REVERT: b1 238 GLU cc_start: 0.9114 (tm-30) cc_final: 0.8645 (tm-30) REVERT: b1 241 GLU cc_start: 0.8188 (pp20) cc_final: 0.7525 (pp20) REVERT: b1 251 PHE cc_start: 0.9707 (m-80) cc_final: 0.9392 (m-80) REVERT: b1 260 MET cc_start: 0.9724 (mmt) cc_final: 0.9328 (mmm) REVERT: b1 269 LEU cc_start: 0.9461 (tt) cc_final: 0.9156 (tt) REVERT: b1 270 GLN cc_start: 0.9552 (mt0) cc_final: 0.9159 (mt0) REVERT: b1 273 ILE cc_start: 0.9625 (mm) cc_final: 0.9407 (mm) REVERT: b1 277 MET cc_start: 0.8561 (ppp) cc_final: 0.8119 (ppp) REVERT: b1 292 MET cc_start: 0.9211 (mtm) cc_final: 0.8883 (mtm) REVERT: b1 294 PHE cc_start: 0.9506 (m-80) cc_final: 0.9293 (m-80) REVERT: b1 358 LEU cc_start: 0.9437 (mm) cc_final: 0.9231 (mm) REVERT: b1 359 LEU cc_start: 0.9347 (mp) cc_final: 0.8750 (mp) REVERT: b1 386 ARG cc_start: 0.8745 (tpt170) cc_final: 0.8540 (mmm160) REVERT: b1 410 GLN cc_start: 0.9504 (mp10) cc_final: 0.9161 (mm-40) REVERT: b1 439 ARG cc_start: 0.8815 (mtt90) cc_final: 0.8201 (mmt-90) REVERT: f2 16 ASP cc_start: 0.8897 (t0) cc_final: 0.8645 (t0) REVERT: f2 65 LEU cc_start: 0.9189 (tp) cc_final: 0.8874 (mt) REVERT: W2 21 LYS cc_start: 0.8984 (mtmm) cc_final: 0.8465 (mtmt) REVERT: W2 34 GLU cc_start: 0.9106 (mm-30) cc_final: 0.8788 (mm-30) REVERT: W2 47 ILE cc_start: 0.9586 (mm) cc_final: 0.9290 (mm) REVERT: W2 51 GLU cc_start: 0.9631 (pt0) cc_final: 0.9230 (pt0) REVERT: W2 60 ARG cc_start: 0.9334 (mtp-110) cc_final: 0.9018 (mtp-110) REVERT: w2 51 GLU cc_start: 0.9458 (tm-30) cc_final: 0.8951 (tp30) REVERT: w2 56 MET cc_start: 0.8908 (mpp) cc_final: 0.8318 (mpp) REVERT: U2 92 MET cc_start: 0.8738 (tmm) cc_final: 0.8460 (tmm) REVERT: U2 105 MET cc_start: 0.9065 (tmm) cc_final: 0.8443 (tmm) REVERT: U2 134 MET cc_start: 0.7985 (pmm) cc_final: 0.7517 (pmm) REVERT: B2 136 MET cc_start: 0.9242 (ptp) cc_final: 0.8769 (ptp) REVERT: B2 137 MET cc_start: 0.8946 (mmm) cc_final: 0.8513 (mmm) REVERT: B2 204 TYR cc_start: 0.8736 (m-80) cc_final: 0.8442 (m-80) REVERT: B2 277 MET cc_start: 0.9375 (ptp) cc_final: 0.8755 (ptm) REVERT: B2 329 LYS cc_start: 0.9178 (pttm) cc_final: 0.8781 (pttp) REVERT: B2 349 ASN cc_start: 0.8555 (p0) cc_final: 0.8053 (p0) REVERT: B2 356 GLN cc_start: 0.9502 (mp10) cc_final: 0.9264 (mp10) REVERT: B2 360 ARG cc_start: 0.9280 (ttm110) cc_final: 0.8864 (ttm110) REVERT: B2 370 TYR cc_start: 0.8986 (t80) cc_final: 0.8437 (t80) REVERT: B2 380 MET cc_start: 0.8899 (mtm) cc_final: 0.8339 (mtt) REVERT: B2 393 TRP cc_start: 0.9371 (t60) cc_final: 0.9102 (t60) REVERT: B2 402 PHE cc_start: 0.8930 (m-80) cc_final: 0.8352 (m-80) REVERT: B2 414 CYS cc_start: 0.9145 (m) cc_final: 0.8916 (m) REVERT: B2 430 LYS cc_start: 0.8949 (mmtt) cc_final: 0.8740 (mmtp) REVERT: B2 466 MET cc_start: 0.9513 (ttp) cc_final: 0.9284 (ttt) REVERT: b2 31 PHE cc_start: 0.9073 (t80) cc_final: 0.8744 (t80) REVERT: b2 52 ASN cc_start: 0.8121 (t0) cc_final: 0.7378 (t0) REVERT: b2 67 ASN cc_start: 0.8473 (t0) cc_final: 0.7933 (t0) REVERT: b2 110 GLU cc_start: 0.9526 (tp30) cc_final: 0.9296 (tm-30) REVERT: b2 136 MET cc_start: 0.9405 (mtp) cc_final: 0.8996 (mtp) REVERT: b2 137 MET cc_start: 0.8939 (mmm) cc_final: 0.8685 (mmm) REVERT: b2 150 GLU cc_start: 0.8226 (pm20) cc_final: 0.7326 (pm20) REVERT: b2 169 PHE cc_start: 0.8738 (m-80) cc_final: 0.8335 (m-80) REVERT: b2 233 PHE cc_start: 0.9183 (t80) cc_final: 0.8751 (t80) REVERT: b2 265 GLN cc_start: 0.8797 (pp30) cc_final: 0.8579 (pp30) REVERT: b2 268 GLN cc_start: 0.9767 (tp40) cc_final: 0.9223 (tm-30) REVERT: b2 292 MET cc_start: 0.9685 (mpp) cc_final: 0.9182 (mpp) REVERT: b2 349 ASN cc_start: 0.9165 (p0) cc_final: 0.8762 (p0) REVERT: b2 380 MET cc_start: 0.6726 (mmm) cc_final: 0.6421 (mmm) REVERT: b2 384 THR cc_start: 0.9465 (p) cc_final: 0.9250 (p) REVERT: b2 397 MET cc_start: 0.8969 (mmp) cc_final: 0.8400 (mmm) REVERT: b2 411 MET cc_start: 0.9602 (ttp) cc_final: 0.9328 (ttm) REVERT: b2 413 LEU cc_start: 0.9620 (mt) cc_final: 0.9400 (mt) REVERT: b2 416 LEU cc_start: 0.9785 (tt) cc_final: 0.9502 (pp) REVERT: b2 442 TRP cc_start: 0.9089 (m100) cc_final: 0.8753 (m100) REVERT: b2 453 MET cc_start: 0.8914 (ptp) cc_final: 0.8637 (ptp) REVERT: b2 466 MET cc_start: 0.8998 (ppp) cc_final: 0.8686 (ppp) REVERT: b2 476 GLU cc_start: 0.8619 (mm-30) cc_final: 0.8161 (mm-30) REVERT: f3 7 LEU cc_start: 0.9228 (tp) cc_final: 0.8979 (tp) REVERT: W3 18 MET cc_start: 0.9281 (tpt) cc_final: 0.8976 (tpp) REVERT: W3 51 GLU cc_start: 0.9572 (tt0) cc_final: 0.9087 (tm-30) REVERT: W3 56 MET cc_start: 0.7979 (tmm) cc_final: 0.7493 (tmm) REVERT: W3 59 ARG cc_start: 0.9267 (tpt-90) cc_final: 0.8548 (mmm160) REVERT: w3 60 ARG cc_start: 0.8452 (mtp85) cc_final: 0.7714 (mtp85) REVERT: w3 67 TYR cc_start: 0.8619 (p90) cc_final: 0.8236 (p90) REVERT: U3 92 MET cc_start: 0.8119 (ppp) cc_final: 0.7620 (ppp) REVERT: B3 175 LYS cc_start: 0.9033 (mtpt) cc_final: 0.8447 (tttt) REVERT: B3 208 GLU cc_start: 0.8930 (mt-10) cc_final: 0.8018 (pt0) REVERT: B3 233 PHE cc_start: 0.8841 (t80) cc_final: 0.8089 (t80) REVERT: B3 241 GLU cc_start: 0.7046 (pm20) cc_final: 0.6817 (pm20) REVERT: B3 258 MET cc_start: 0.9768 (mmm) cc_final: 0.9346 (mmm) REVERT: B3 277 MET cc_start: 0.9277 (tpp) cc_final: 0.9038 (tpp) REVERT: B3 334 MET cc_start: 0.9308 (mtm) cc_final: 0.9037 (mtt) REVERT: B3 352 SER cc_start: 0.9522 (p) cc_final: 0.9083 (p) REVERT: B3 354 PHE cc_start: 0.9523 (t80) cc_final: 0.8856 (t80) REVERT: B3 356 GLN cc_start: 0.9457 (mm-40) cc_final: 0.9125 (mm-40) REVERT: B3 375 ARG cc_start: 0.8295 (mtt-85) cc_final: 0.7747 (mtm-85) REVERT: B3 418 GLU cc_start: 0.9402 (tt0) cc_final: 0.8940 (tm-30) REVERT: B3 477 LYS cc_start: 0.9750 (mmmm) cc_final: 0.9381 (mmmm) REVERT: b3 75 GLN cc_start: 0.9609 (tp40) cc_final: 0.9365 (tp40) REVERT: b3 136 MET cc_start: 0.9292 (mpp) cc_final: 0.8918 (mpp) REVERT: b3 137 MET cc_start: 0.9248 (mmt) cc_final: 0.8733 (mmm) REVERT: b3 144 MET cc_start: 0.9291 (tmm) cc_final: 0.8758 (tmm) REVERT: b3 158 ASP cc_start: 0.8776 (p0) cc_final: 0.8476 (p0) REVERT: b3 166 ARG cc_start: 0.8789 (mtt180) cc_final: 0.8398 (mtp85) REVERT: b3 181 ASN cc_start: 0.9329 (m-40) cc_final: 0.8245 (t0) REVERT: b3 188 ASN cc_start: 0.9268 (m-40) cc_final: 0.8641 (p0) REVERT: b3 215 MET cc_start: 0.3275 (pmm) cc_final: 0.2861 (pmm) REVERT: b3 324 ARG cc_start: 0.9267 (mmm-85) cc_final: 0.8734 (mmm-85) REVERT: b3 325 LEU cc_start: 0.9491 (mt) cc_final: 0.9032 (mt) REVERT: b3 342 GLN cc_start: 0.8625 (mp10) cc_final: 0.8372 (pm20) REVERT: b3 349 ASN cc_start: 0.9002 (p0) cc_final: 0.8327 (p0) REVERT: b3 351 TYR cc_start: 0.9122 (t80) cc_final: 0.8666 (t80) REVERT: b3 355 GLU cc_start: 0.9706 (mm-30) cc_final: 0.9250 (mm-30) REVERT: b3 362 ILE cc_start: 0.9601 (mt) cc_final: 0.9348 (tp) REVERT: b3 366 LEU cc_start: 0.9199 (mt) cc_final: 0.8942 (mt) REVERT: b3 399 ARG cc_start: 0.9241 (mmm-85) cc_final: 0.8889 (mmm-85) REVERT: b3 407 GLN cc_start: 0.9411 (OUTLIER) cc_final: 0.9171 (tt0) REVERT: b3 411 MET cc_start: 0.9454 (mtm) cc_final: 0.8903 (mtt) REVERT: b3 495 ARG cc_start: 0.9299 (ttm-80) cc_final: 0.9015 (tpp80) REVERT: W4 18 MET cc_start: 0.9352 (tpp) cc_final: 0.9089 (tpp) REVERT: W4 21 LYS cc_start: 0.8515 (mppt) cc_final: 0.8300 (mppt) REVERT: w4 16 ASP cc_start: 0.9301 (t0) cc_final: 0.9090 (t0) REVERT: w4 18 MET cc_start: 0.8994 (tpp) cc_final: 0.8521 (tpt) REVERT: w4 34 GLU cc_start: 0.8609 (tm-30) cc_final: 0.8286 (tm-30) REVERT: w4 36 THR cc_start: 0.9164 (t) cc_final: 0.8920 (t) REVERT: w4 44 LYS cc_start: 0.9495 (mtmm) cc_final: 0.9238 (mtmm) REVERT: w4 49 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9113 (pt0) REVERT: w4 56 MET cc_start: 0.9022 (mmp) cc_final: 0.8726 (mmm) REVERT: w4 61 ARG cc_start: 0.9228 (mmt180) cc_final: 0.8917 (mmt-90) REVERT: U4 4 MET cc_start: 0.8664 (tmm) cc_final: 0.7428 (tmm) REVERT: U4 111 ASP cc_start: 0.9164 (m-30) cc_final: 0.8501 (t0) REVERT: B4 25 HIS cc_start: 0.8360 (t-90) cc_final: 0.8079 (t-90) REVERT: B4 55 ARG cc_start: 0.9419 (ttm170) cc_final: 0.8970 (mtp-110) REVERT: B4 75 GLN cc_start: 0.8904 (tp-100) cc_final: 0.8391 (tp-100) REVERT: B4 78 GLN cc_start: 0.9437 (tt0) cc_final: 0.9202 (tt0) REVERT: B4 115 TRP cc_start: 0.8923 (t-100) cc_final: 0.8611 (t-100) REVERT: B4 136 MET cc_start: 0.9037 (mtp) cc_final: 0.8447 (mtp) REVERT: B4 137 MET cc_start: 0.9364 (tpt) cc_final: 0.8999 (tmm) REVERT: B4 144 MET cc_start: 0.9322 (ppp) cc_final: 0.8834 (ppp) REVERT: B4 145 HIS cc_start: 0.9217 (t-90) cc_final: 0.8117 (t-90) REVERT: B4 176 ARG cc_start: 0.9040 (mmp-170) cc_final: 0.8532 (mmm-85) REVERT: B4 211 TYR cc_start: 0.8365 (t80) cc_final: 0.7893 (t80) REVERT: B4 236 VAL cc_start: 0.9475 (t) cc_final: 0.8951 (t) REVERT: B4 255 MET cc_start: 0.9513 (pmm) cc_final: 0.9212 (pmm) REVERT: B4 277 MET cc_start: 0.8853 (tpp) cc_final: 0.8141 (tpp) REVERT: B4 285 GLU cc_start: 0.9560 (tm-30) cc_final: 0.9216 (tm-30) REVERT: B4 380 MET cc_start: 0.8085 (ttt) cc_final: 0.7757 (tpp) REVERT: B4 396 PHE cc_start: 0.9346 (m-10) cc_final: 0.9024 (m-80) REVERT: B4 397 MET cc_start: 0.9153 (mmm) cc_final: 0.8946 (mmm) REVERT: B4 401 LYS cc_start: 0.9587 (tmtt) cc_final: 0.9254 (tptp) REVERT: B4 463 GLU cc_start: 0.9228 (mm-30) cc_final: 0.8944 (tm-30) REVERT: B4 467 LEU cc_start: 0.9602 (mt) cc_final: 0.9187 (mt) REVERT: B4 479 CYS cc_start: 0.8145 (p) cc_final: 0.7933 (p) REVERT: B4 488 GLU cc_start: 0.9268 (mt-10) cc_final: 0.9016 (mt-10) REVERT: b4 52 ASN cc_start: 0.9372 (m110) cc_final: 0.8153 (t0) REVERT: b4 69 TYR cc_start: 0.9606 (m-10) cc_final: 0.9345 (m-80) REVERT: b4 84 SER cc_start: 0.9129 (p) cc_final: 0.8863 (m) REVERT: b4 136 MET cc_start: 0.9237 (mtt) cc_final: 0.8677 (mtt) REVERT: b4 137 MET cc_start: 0.9317 (mmt) cc_final: 0.9007 (mmm) REVERT: b4 152 PHE cc_start: 0.7899 (m-80) cc_final: 0.7144 (m-80) REVERT: b4 255 MET cc_start: 0.9766 (ptp) cc_final: 0.9398 (ptt) REVERT: b4 258 MET cc_start: 0.9301 (tpp) cc_final: 0.9018 (tpp) REVERT: b4 271 SER cc_start: 0.8928 (p) cc_final: 0.8474 (p) REVERT: b4 289 GLN cc_start: 0.8826 (tp-100) cc_final: 0.8580 (tp-100) REVERT: b4 340 ASN cc_start: 0.8876 (m110) cc_final: 0.8515 (m-40) REVERT: b4 396 PHE cc_start: 0.9329 (m-80) cc_final: 0.9005 (m-80) REVERT: b4 397 MET cc_start: 0.8875 (mmp) cc_final: 0.8637 (mmm) REVERT: b4 410 GLN cc_start: 0.8501 (tm-30) cc_final: 0.8189 (tm-30) REVERT: b4 453 MET cc_start: 0.8214 (ttt) cc_final: 0.7758 (ttt) REVERT: b4 489 ILE cc_start: 0.9534 (mm) cc_final: 0.9282 (mm) REVERT: f5 4 PHE cc_start: 0.7232 (t80) cc_final: 0.6993 (t80) REVERT: f5 56 VAL cc_start: 0.8657 (t) cc_final: 0.8229 (t) REVERT: w5 44 LYS cc_start: 0.9521 (mtmm) cc_final: 0.9044 (mtmm) REVERT: w5 51 GLU cc_start: 0.8983 (tm-30) cc_final: 0.8684 (tp30) REVERT: U5 134 MET cc_start: 0.8519 (ptm) cc_final: 0.8048 (ptm) REVERT: B5 61 ASP cc_start: 0.9539 (m-30) cc_final: 0.9272 (m-30) REVERT: B5 67 ASN cc_start: 0.9173 (t0) cc_final: 0.8782 (t0) REVERT: B5 78 GLN cc_start: 0.9149 (mm-40) cc_final: 0.8542 (mm-40) REVERT: B5 136 MET cc_start: 0.9219 (mtt) cc_final: 0.9005 (mtt) REVERT: B5 181 ASN cc_start: 0.9716 (m-40) cc_final: 0.9259 (t0) REVERT: B5 209 ASP cc_start: 0.8915 (p0) cc_final: 0.8583 (p0) REVERT: B5 211 TYR cc_start: 0.8729 (t80) cc_final: 0.7933 (t80) REVERT: B5 238 GLU cc_start: 0.9089 (tm-30) cc_final: 0.8491 (tm-30) REVERT: B5 268 GLN cc_start: 0.9610 (tp40) cc_final: 0.9376 (tp40) REVERT: B5 283 GLU cc_start: 0.8751 (tp30) cc_final: 0.8451 (tp30) REVERT: B5 340 ASN cc_start: 0.9450 (m-40) cc_final: 0.9205 (m-40) REVERT: B5 393 TRP cc_start: 0.9504 (t-100) cc_final: 0.9028 (t-100) REVERT: B5 397 MET cc_start: 0.9452 (mtm) cc_final: 0.9242 (mtm) REVERT: B5 399 ARG cc_start: 0.9322 (mmp80) cc_final: 0.9060 (mmp80) REVERT: B5 407 GLN cc_start: 0.9499 (tt0) cc_final: 0.9213 (tt0) REVERT: B5 463 GLU cc_start: 0.9635 (pp20) cc_final: 0.9414 (pp20) REVERT: b5 25 HIS cc_start: 0.9110 (m90) cc_final: 0.8778 (m90) REVERT: b5 36 ARG cc_start: 0.9220 (ptp-170) cc_final: 0.8428 (ptp90) REVERT: b5 75 GLN cc_start: 0.8568 (tp-100) cc_final: 0.8309 (tp40) REVERT: b5 85 PHE cc_start: 0.8809 (p90) cc_final: 0.8498 (p90) REVERT: b5 87 ARG cc_start: 0.8568 (mmt180) cc_final: 0.8303 (mmt-90) REVERT: b5 112 GLU cc_start: 0.9489 (mm-30) cc_final: 0.9145 (mm-30) REVERT: b5 122 ASP cc_start: 0.8699 (m-30) cc_final: 0.8409 (m-30) REVERT: b5 136 MET cc_start: 0.9196 (mtp) cc_final: 0.8811 (mtp) REVERT: b5 137 MET cc_start: 0.9069 (mtm) cc_final: 0.8779 (mtm) REVERT: b5 150 GLU cc_start: 0.9037 (pm20) cc_final: 0.7600 (pt0) REVERT: b5 204 TYR cc_start: 0.9022 (m-80) cc_final: 0.8762 (m-10) REVERT: b5 249 ASN cc_start: 0.9412 (p0) cc_final: 0.9142 (p0) REVERT: b5 396 PHE cc_start: 0.9711 (m-80) cc_final: 0.9307 (m-80) REVERT: b5 499 GLU cc_start: 0.9223 (mt-10) cc_final: 0.8885 (mt-10) REVERT: A0 32 TYR cc_start: 0.8788 (m-80) cc_final: 0.8510 (m-80) REVERT: A0 34 PHE cc_start: 0.8766 (m-10) cc_final: 0.8179 (m-80) REVERT: A0 38 LYS cc_start: 0.8983 (tppt) cc_final: 0.8561 (tppt) REVERT: A0 88 MET cc_start: 0.8564 (pmm) cc_final: 0.8249 (pmm) REVERT: A0 129 MET cc_start: 0.8842 (mmm) cc_final: 0.8581 (mmm) REVERT: A0 267 LEU cc_start: 0.8737 (pt) cc_final: 0.8517 (pt) REVERT: A0 269 ASP cc_start: 0.9239 (t0) cc_final: 0.9000 (t70) REVERT: A0 328 LEU cc_start: 0.8754 (mm) cc_final: 0.8498 (mm) REVERT: A0 333 ASP cc_start: 0.9648 (m-30) cc_final: 0.9323 (m-30) REVERT: G0 32 TYR cc_start: 0.8123 (m-10) cc_final: 0.7373 (m-10) REVERT: G0 50 MET cc_start: 0.8085 (mmp) cc_final: 0.7312 (mmp) REVERT: G0 85 ASN cc_start: 0.8742 (t0) cc_final: 0.8377 (t0) REVERT: G0 96 GLU cc_start: 0.7000 (tt0) cc_final: 0.6578 (tt0) REVERT: G0 244 MET cc_start: 0.8902 (tpp) cc_final: 0.8597 (tpp) REVERT: G0 272 MET cc_start: 0.8682 (ppp) cc_final: 0.7975 (ppp) REVERT: G0 320 MET cc_start: 0.8817 (mmm) cc_final: 0.8354 (mmm) REVERT: G0 322 GLN cc_start: 0.8693 (pm20) cc_final: 0.8267 (pm20) REVERT: G0 338 VAL cc_start: 0.9213 (t) cc_final: 0.9005 (t) REVERT: C0 50 MET cc_start: 0.5716 (mpp) cc_final: 0.5240 (tpt) REVERT: C0 88 MET cc_start: 0.8500 (tpt) cc_final: 0.8249 (tpt) REVERT: C0 96 GLU cc_start: 0.9327 (pt0) cc_final: 0.8993 (pt0) REVERT: C0 97 ASP cc_start: 0.9542 (p0) cc_final: 0.8940 (p0) REVERT: C0 109 ARG cc_start: 0.9348 (mmm-85) cc_final: 0.8641 (mmm160) REVERT: C0 110 ARG cc_start: 0.9386 (mmm-85) cc_final: 0.8821 (mmm-85) REVERT: C0 113 MET cc_start: 0.9532 (ptp) cc_final: 0.7369 (ptt) REVERT: C0 219 ASP cc_start: 0.9092 (m-30) cc_final: 0.8843 (p0) REVERT: C0 242 LYS cc_start: 0.9367 (mmmt) cc_final: 0.9098 (mmmt) REVERT: C0 270 ASN cc_start: 0.9161 (m-40) cc_final: 0.8950 (m-40) REVERT: C0 295 ARG cc_start: 0.9511 (mtp85) cc_final: 0.9220 (tpp80) REVERT: C0 335 PHE cc_start: 0.8209 (m-80) cc_final: 0.7582 (m-10) REVERT: H0 75 PHE cc_start: 0.9390 (p90) cc_final: 0.8969 (p90) REVERT: H0 76 TYR cc_start: 0.8986 (m-10) cc_final: 0.8713 (m-10) REVERT: H0 77 LYS cc_start: 0.9349 (ptmt) cc_final: 0.8999 (ptmt) REVERT: I0 109 ILE cc_start: 0.8930 (mp) cc_final: 0.8035 (tp) REVERT: J0 35 MET cc_start: 0.8170 (mmm) cc_final: 0.7847 (mmm) REVERT: J0 62 LEU cc_start: 0.9636 (tp) cc_final: 0.9389 (tp) REVERT: J0 75 PHE cc_start: 0.9762 (p90) cc_final: 0.9164 (p90) REVERT: J0 84 GLU cc_start: 0.9444 (mp0) cc_final: 0.9214 (pm20) REVERT: J0 95 GLU cc_start: 0.9279 (pp20) cc_final: 0.8817 (pp20) REVERT: J0 102 PHE cc_start: 0.8680 (m-80) cc_final: 0.8411 (m-80) REVERT: N0 12 PRO cc_start: 0.8421 (Cg_endo) cc_final: 0.8173 (Cg_exo) REVERT: N0 46 LYS cc_start: 0.9451 (mmmt) cc_final: 0.9116 (tppt) REVERT: N0 50 TRP cc_start: 0.8916 (t60) cc_final: 0.8459 (t60) REVERT: N0 76 TYR cc_start: 0.8394 (m-80) cc_final: 0.8089 (m-80) REVERT: N0 81 PHE cc_start: 0.9507 (m-80) cc_final: 0.9226 (m-80) REVERT: A1 34 PHE cc_start: 0.8646 (m-10) cc_final: 0.8177 (m-80) REVERT: A1 154 MET cc_start: 0.9512 (mmt) cc_final: 0.9239 (mmt) REVERT: A1 272 MET cc_start: 0.8928 (tpt) cc_final: 0.8713 (tpp) REVERT: A1 326 LEU cc_start: 0.9071 (mm) cc_final: 0.8706 (mm) REVERT: G1 30 GLU cc_start: 0.8214 (mp0) cc_final: 0.7899 (mp0) REVERT: G1 61 GLU cc_start: 0.9026 (pm20) cc_final: 0.8559 (pm20) REVERT: G1 85 ASN cc_start: 0.8873 (t0) cc_final: 0.8627 (t0) REVERT: G1 116 MET cc_start: 0.9504 (mmp) cc_final: 0.9238 (mmp) REVERT: G1 178 TYR cc_start: 0.8143 (t80) cc_final: 0.7799 (t80) REVERT: G1 187 TYR cc_start: 0.9298 (m-10) cc_final: 0.9037 (m-80) REVERT: G1 216 GLU cc_start: 0.9359 (pp20) cc_final: 0.9154 (pp20) REVERT: G1 290 ASP cc_start: 0.7963 (t0) cc_final: 0.7746 (t0) REVERT: G1 292 ASP cc_start: 0.9189 (t0) cc_final: 0.8890 (t0) REVERT: C1 3 MET cc_start: 0.5875 (ttp) cc_final: 0.5265 (ttp) REVERT: C1 34 PHE cc_start: 0.7465 (m-80) cc_final: 0.6940 (m-80) REVERT: C1 112 ILE cc_start: 0.9781 (pt) cc_final: 0.9529 (pt) REVERT: C1 113 MET cc_start: 0.9088 (mmt) cc_final: 0.8752 (mmm) REVERT: C1 128 GLU cc_start: 0.8357 (tm-30) cc_final: 0.7838 (tm-30) REVERT: C1 154 MET cc_start: 0.9240 (mmt) cc_final: 0.8641 (mmt) REVERT: C1 162 ILE cc_start: 0.9044 (tt) cc_final: 0.8597 (mt) REVERT: C1 272 MET cc_start: 0.7862 (ppp) cc_final: 0.7450 (ppp) REVERT: C1 284 THR cc_start: 0.9328 (p) cc_final: 0.9048 (p) REVERT: C1 333 ASP cc_start: 0.9343 (m-30) cc_final: 0.9126 (m-30) REVERT: H1 62 LEU cc_start: 0.9644 (tp) cc_final: 0.9313 (tp) REVERT: I1 39 MET cc_start: 0.8488 (ptp) cc_final: 0.8121 (ptm) REVERT: I1 76 TYR cc_start: 0.9248 (m-10) cc_final: 0.8830 (m-80) REVERT: I1 82 ARG cc_start: 0.8297 (ptp90) cc_final: 0.7956 (ptp90) REVERT: I1 88 TRP cc_start: 0.8909 (m100) cc_final: 0.8505 (m100) REVERT: I1 98 LYS cc_start: 0.9290 (mttt) cc_final: 0.8493 (mttm) REVERT: J1 5 GLU cc_start: 0.9112 (pt0) cc_final: 0.8748 (pm20) REVERT: J1 62 LEU cc_start: 0.9288 (tp) cc_final: 0.8995 (tp) REVERT: N1 35 MET cc_start: 0.9616 (mpp) cc_final: 0.9385 (mmm) REVERT: N1 39 MET cc_start: 0.9223 (ptp) cc_final: 0.8874 (ptm) REVERT: N1 41 ASP cc_start: 0.8183 (t0) cc_final: 0.7749 (t0) REVERT: N1 62 LEU cc_start: 0.9347 (tp) cc_final: 0.8405 (tp) REVERT: N1 67 ASP cc_start: 0.9389 (p0) cc_final: 0.9173 (p0) REVERT: N1 76 TYR cc_start: 0.9308 (m-80) cc_final: 0.8734 (m-80) REVERT: A2 32 TYR cc_start: 0.7765 (t80) cc_final: 0.7564 (t80) REVERT: A2 113 MET cc_start: 0.9300 (ppp) cc_final: 0.8959 (ppp) REVERT: A2 142 MET cc_start: 0.4688 (tpt) cc_final: 0.4346 (tpt) REVERT: A2 170 TRP cc_start: 0.8655 (m-10) cc_final: 0.8224 (m-10) REVERT: A2 320 MET cc_start: 0.8818 (tpt) cc_final: 0.8466 (tpt) REVERT: G2 32 TYR cc_start: 0.7973 (m-80) cc_final: 0.7604 (m-10) REVERT: G2 52 LEU cc_start: 0.8049 (pp) cc_final: 0.7823 (pp) REVERT: G2 64 ARG cc_start: 0.8709 (mpp80) cc_final: 0.8349 (ptp90) REVERT: G2 93 LEU cc_start: 0.9300 (mm) cc_final: 0.9029 (mt) REVERT: G2 116 MET cc_start: 0.9391 (mmp) cc_final: 0.9162 (mmp) REVERT: G2 129 MET cc_start: 0.8903 (tpp) cc_final: 0.8166 (tpp) REVERT: G2 159 GLU cc_start: 0.8731 (pm20) cc_final: 0.8396 (pm20) REVERT: G2 216 GLU cc_start: 0.9259 (mp0) cc_final: 0.8943 (mp0) REVERT: G2 257 TYR cc_start: 0.9546 (p90) cc_final: 0.9007 (p90) REVERT: G2 265 ASN cc_start: 0.9305 (p0) cc_final: 0.8772 (p0) REVERT: C2 32 TYR cc_start: 0.8619 (m-80) cc_final: 0.8404 (m-80) REVERT: C2 154 MET cc_start: 0.8938 (mmt) cc_final: 0.8736 (mmt) REVERT: C2 205 TRP cc_start: 0.8939 (t60) cc_final: 0.7987 (t60) REVERT: C2 244 MET cc_start: 0.8663 (tpp) cc_final: 0.8214 (tpp) REVERT: C2 269 ASP cc_start: 0.9286 (p0) cc_final: 0.9077 (p0) REVERT: C2 272 MET cc_start: 0.8437 (tmm) cc_final: 0.8169 (tmm) REVERT: I2 62 LEU cc_start: 0.9360 (pp) cc_final: 0.9127 (pp) REVERT: I2 76 TYR cc_start: 0.8643 (m-80) cc_final: 0.8202 (m-80) REVERT: J2 35 MET cc_start: 0.8876 (mpp) cc_final: 0.8667 (mpp) REVERT: J2 39 MET cc_start: 0.9288 (pmm) cc_final: 0.8997 (pmm) REVERT: J2 75 PHE cc_start: 0.9659 (p90) cc_final: 0.9303 (p90) REVERT: N2 13 GLN cc_start: 0.9492 (mp10) cc_final: 0.9182 (pt0) REVERT: N2 28 LEU cc_start: 0.9169 (pt) cc_final: 0.8925 (pt) REVERT: N2 41 ASP cc_start: 0.8425 (m-30) cc_final: 0.8183 (m-30) REVERT: N2 50 TRP cc_start: 0.9198 (t60) cc_final: 0.8480 (t60) REVERT: N2 76 TYR cc_start: 0.9076 (m-80) cc_final: 0.8798 (m-80) REVERT: N2 88 TRP cc_start: 0.9007 (m100) cc_final: 0.8764 (m100) REVERT: N2 102 PHE cc_start: 0.9084 (m-80) cc_final: 0.8416 (m-80) REVERT: A3 28 PHE cc_start: 0.9090 (m-80) cc_final: 0.8872 (m-80) REVERT: A3 32 TYR cc_start: 0.8677 (m-80) cc_final: 0.8200 (m-80) REVERT: A3 61 GLU cc_start: 0.8294 (pp20) cc_final: 0.8032 (pp20) REVERT: A3 111 ILE cc_start: 0.9502 (tp) cc_final: 0.9225 (pt) REVERT: A3 113 MET cc_start: 0.9396 (ppp) cc_final: 0.8958 (ppp) REVERT: A3 114 GLN cc_start: 0.9354 (tt0) cc_final: 0.9012 (tp40) REVERT: A3 127 GLU cc_start: 0.9343 (pt0) cc_final: 0.8910 (pt0) REVERT: A3 154 MET cc_start: 0.8508 (ppp) cc_final: 0.8024 (ppp) REVERT: A3 270 ASN cc_start: 0.8841 (p0) cc_final: 0.8488 (p0) REVERT: A3 333 ASP cc_start: 0.9308 (p0) cc_final: 0.8978 (p0) REVERT: G3 3 MET cc_start: 0.8746 (ppp) cc_final: 0.8194 (ppp) REVERT: G3 14 GLU cc_start: 0.8462 (tm-30) cc_final: 0.7992 (tm-30) REVERT: G3 32 TYR cc_start: 0.8855 (m-10) cc_final: 0.8441 (m-10) REVERT: G3 50 MET cc_start: 0.7982 (mmm) cc_final: 0.7740 (mmm) REVERT: G3 116 MET cc_start: 0.9622 (mmp) cc_final: 0.9287 (mmm) REVERT: G3 129 MET cc_start: 0.9580 (tmm) cc_final: 0.9258 (tmm) REVERT: G3 154 MET cc_start: 0.8901 (mmm) cc_final: 0.8650 (mmm) REVERT: G3 185 GLU cc_start: 0.9163 (mm-30) cc_final: 0.8902 (mm-30) REVERT: G3 308 TRP cc_start: 0.9465 (p90) cc_final: 0.8815 (p90) REVERT: G3 318 PHE cc_start: 0.9068 (m-80) cc_final: 0.8812 (m-80) REVERT: G3 339 GLN cc_start: 0.9604 (tp40) cc_final: 0.9124 (tp-100) REVERT: C3 34 PHE cc_start: 0.8024 (m-10) cc_final: 0.7768 (m-10) REVERT: C3 47 LEU cc_start: 0.9316 (mt) cc_final: 0.9034 (mp) REVERT: C3 50 MET cc_start: 0.0632 (ttp) cc_final: -0.0523 (tpt) REVERT: C3 57 ILE cc_start: 0.9297 (mm) cc_final: 0.9041 (mp) REVERT: C3 117 ARG cc_start: 0.8993 (ptt-90) cc_final: 0.8527 (ptt90) REVERT: C3 140 TYR cc_start: 0.5354 (t80) cc_final: 0.4707 (t80) REVERT: C3 203 LYS cc_start: 0.9371 (tmmt) cc_final: 0.8948 (ptmt) REVERT: C3 212 LYS cc_start: 0.9703 (tmtt) cc_final: 0.9238 (tptp) REVERT: C3 216 GLU cc_start: 0.8751 (pp20) cc_final: 0.8361 (pp20) REVERT: C3 241 TYR cc_start: 0.8508 (m-80) cc_final: 0.8269 (m-10) REVERT: C3 269 ASP cc_start: 0.8676 (p0) cc_final: 0.8182 (p0) REVERT: C3 272 MET cc_start: 0.8552 (mmp) cc_final: 0.8310 (mmp) REVERT: C3 284 THR cc_start: 0.9032 (p) cc_final: 0.8579 (p) REVERT: C3 320 MET cc_start: 0.8919 (tpt) cc_final: 0.8080 (tpt) REVERT: H3 40 LEU cc_start: 0.8730 (tp) cc_final: 0.8170 (tp) REVERT: I3 75 PHE cc_start: 0.9291 (p90) cc_final: 0.8637 (p90) REVERT: I3 76 TYR cc_start: 0.8889 (m-10) cc_final: 0.8629 (m-10) REVERT: J3 48 VAL cc_start: 0.9284 (t) cc_final: 0.8966 (t) REVERT: J3 75 PHE cc_start: 0.9670 (p90) cc_final: 0.9419 (p90) REVERT: J3 102 PHE cc_start: 0.8916 (m-80) cc_final: 0.8527 (m-80) REVERT: N3 28 LEU cc_start: 0.9128 (mt) cc_final: 0.8617 (tp) REVERT: N3 35 MET cc_start: 0.9367 (mpp) cc_final: 0.9013 (mpp) REVERT: N3 40 LEU cc_start: 0.9268 (pt) cc_final: 0.8885 (pt) REVERT: N3 45 ARG cc_start: 0.8768 (mmt90) cc_final: 0.8044 (ptt90) REVERT: N3 90 GLU cc_start: 0.9583 (tp30) cc_final: 0.9347 (tp30) REVERT: A4 43 GLN cc_start: 0.9183 (OUTLIER) cc_final: 0.8972 (pp30) REVERT: A4 113 MET cc_start: 0.9707 (mmp) cc_final: 0.9481 (mmm) REVERT: A4 129 MET cc_start: 0.9503 (tpp) cc_final: 0.9028 (tpp) REVERT: A4 136 LEU cc_start: 0.9303 (tt) cc_final: 0.9092 (tt) REVERT: A4 153 ASP cc_start: 0.9192 (t70) cc_final: 0.8844 (p0) REVERT: A4 257 TYR cc_start: 0.8885 (p90) cc_final: 0.7862 (p90) REVERT: A4 267 LEU cc_start: 0.9482 (mm) cc_final: 0.9082 (pt) REVERT: A4 327 MET cc_start: 0.8593 (mmm) cc_final: 0.7538 (mmm) REVERT: A4 339 GLN cc_start: 0.9314 (mm-40) cc_final: 0.8931 (mm-40) REVERT: G4 3 MET cc_start: 0.8869 (ttp) cc_final: 0.8533 (ttp) REVERT: G4 8 GLN cc_start: 0.9040 (tt0) cc_final: 0.8558 (pt0) REVERT: G4 50 MET cc_start: 0.6416 (mmt) cc_final: 0.5583 (mmm) REVERT: G4 85 ASN cc_start: 0.8665 (t0) cc_final: 0.7586 (t0) REVERT: G4 88 MET cc_start: 0.8848 (ptp) cc_final: 0.8489 (ptp) REVERT: G4 106 TYR cc_start: 0.9193 (t80) cc_final: 0.8951 (t80) REVERT: G4 107 ARG cc_start: 0.9314 (ttm110) cc_final: 0.9000 (mtm180) REVERT: G4 120 GLU cc_start: 0.9497 (tm-30) cc_final: 0.9193 (pp20) REVERT: G4 121 LEU cc_start: 0.9710 (tt) cc_final: 0.9445 (tt) REVERT: G4 137 LYS cc_start: 0.9731 (tmtt) cc_final: 0.9461 (tptm) REVERT: G4 139 LYS cc_start: 0.9354 (mmpt) cc_final: 0.9094 (mmmt) REVERT: G4 234 ASP cc_start: 0.7428 (t0) cc_final: 0.7180 (t0) REVERT: G4 306 LYS cc_start: 0.9278 (ttpt) cc_final: 0.8954 (tmmt) REVERT: G4 333 ASP cc_start: 0.8892 (p0) cc_final: 0.8636 (p0) REVERT: C4 3 MET cc_start: 0.5133 (ttp) cc_final: 0.4555 (tmm) REVERT: C4 34 PHE cc_start: 0.8220 (m-10) cc_final: 0.7896 (m-10) REVERT: C4 50 MET cc_start: 0.0795 (tpt) cc_final: -0.0261 (ttt) REVERT: C4 88 MET cc_start: 0.9304 (mtp) cc_final: 0.9063 (mtp) REVERT: C4 106 TYR cc_start: 0.9141 (t80) cc_final: 0.8929 (t80) REVERT: C4 113 MET cc_start: 0.9655 (mmp) cc_final: 0.9362 (mmm) REVERT: C4 183 ASP cc_start: 0.9758 (m-30) cc_final: 0.9492 (m-30) REVERT: C4 233 LYS cc_start: 0.8351 (pttm) cc_final: 0.8081 (pttm) REVERT: C4 244 MET cc_start: 0.8962 (tpp) cc_final: 0.8473 (tpp) REVERT: C4 292 ASP cc_start: 0.9481 (t0) cc_final: 0.8821 (t0) REVERT: C4 306 LYS cc_start: 0.8584 (ttmt) cc_final: 0.7864 (ttmt) REVERT: H4 39 MET cc_start: 0.8610 (ptm) cc_final: 0.8212 (ptm) REVERT: I4 39 MET cc_start: 0.9125 (pmm) cc_final: 0.8754 (pmm) REVERT: I4 40 LEU cc_start: 0.8791 (tp) cc_final: 0.7283 (tp) REVERT: I4 82 ARG cc_start: 0.8633 (ptt90) cc_final: 0.8213 (ptt90) REVERT: I4 84 GLU cc_start: 0.9512 (mp0) cc_final: 0.9286 (mp0) REVERT: J4 61 ILE cc_start: 0.9655 (mm) cc_final: 0.9243 (tp) REVERT: N4 75 PHE cc_start: 0.9066 (p90) cc_final: 0.8853 (p90) REVERT: N4 76 TYR cc_start: 0.8301 (m-80) cc_final: 0.7916 (m-80) outliers start: 7 outliers final: 1 residues processed: 3200 average time/residue: 1.0485 time to fit residues: 5833.9055 Evaluate side-chains 2568 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2565 time to evaluate : 9.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 869 optimal weight: 0.0070 chunk 1400 optimal weight: 20.0000 chunk 855 optimal weight: 0.3980 chunk 664 optimal weight: 5.9990 chunk 973 optimal weight: 5.9990 chunk 1469 optimal weight: 30.0000 chunk 1352 optimal weight: 0.6980 chunk 1170 optimal weight: 0.8980 chunk 121 optimal weight: 0.8980 chunk 903 optimal weight: 9.9990 chunk 717 optimal weight: 6.9990 overall best weight: 0.5798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 407 GLN b 77 HIS ** b 80 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 194 GLN B1 289 GLN ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** 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 15 HIS ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 78 GLN ** B2 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 90 HIS b2 270 GLN b2 407 GLN b3 72 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U4 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 487 GLN ** f5 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U5 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 77 HIS B5 372 GLN ** b5 145 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N0 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1 130 GLN A2 82 HIS A2 115 ASN ** A2 160 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2 82 HIS ** G2 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C3 339 GLN ** H3 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4 164 GLN C4 85 ASN C4 125 GLN ** H4 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8278 moved from start: 0.2875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.100 120983 Z= 0.198 Angle : 0.737 17.149 163895 Z= 0.368 Chirality : 0.045 0.391 17781 Planarity : 0.005 0.114 21595 Dihedral : 5.333 62.543 16731 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 20.31 Ramachandran Plot: Outliers : 0.31 % Allowed : 9.58 % Favored : 90.11 % Rotamer: Outliers : 0.04 % Allowed : 0.54 % Favored : 99.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.68 % Twisted General : 0.16 % 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: -1.24 (0.07), residues: 15056 helix: 0.63 (0.08), residues: 4720 sheet: -1.01 (0.10), residues: 2798 loop : -1.72 (0.07), residues: 7538 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRPb1 447 HIS 0.019 0.001 HIS b 77 PHE 0.066 0.002 PHE U 39 TYR 0.051 0.001 TYRW1 46 ARG 0.012 0.000 ARGA1 283 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30112 Ramachandran restraints generated. 15056 Oldfield, 0 Emsley, 15056 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3220 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3219 time to evaluate : 9.825 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: f 4 PHE cc_start: 0.8588 (m-80) cc_final: 0.8380 (p90) REVERT: W 16 ASP cc_start: 0.9313 (p0) cc_final: 0.9064 (p0) REVERT: W 18 MET cc_start: 0.9518 (mmp) cc_final: 0.9193 (mmm) REVERT: W 34 GLU cc_start: 0.9109 (tp30) cc_final: 0.8846 (tp30) REVERT: W 45 LYS cc_start: 0.9343 (mttm) cc_final: 0.9038 (mmtp) REVERT: W 49 GLU cc_start: 0.9254 (pt0) cc_final: 0.8933 (pt0) REVERT: W 67 TYR cc_start: 0.9103 (p90) cc_final: 0.8438 (p90) REVERT: w 3 ARG cc_start: 0.9618 (mmp80) cc_final: 0.9236 (mmp80) REVERT: w 16 ASP cc_start: 0.9505 (m-30) cc_final: 0.9240 (m-30) REVERT: w 34 GLU cc_start: 0.9312 (pt0) cc_final: 0.9067 (pt0) REVERT: w 47 ILE cc_start: 0.9535 (mm) cc_final: 0.9196 (mm) REVERT: w 51 GLU cc_start: 0.9205 (mt-10) cc_final: 0.8925 (mt-10) REVERT: w 56 MET cc_start: 0.8777 (ppp) cc_final: 0.8515 (ppp) REVERT: w 66 PHE cc_start: 0.9455 (m-80) cc_final: 0.9139 (m-80) REVERT: U 70 PHE cc_start: 0.8284 (m-10) cc_final: 0.7970 (m-10) REVERT: B 61 ASP cc_start: 0.9378 (t0) cc_final: 0.9165 (t0) REVERT: B 67 ASN cc_start: 0.9254 (t0) cc_final: 0.8818 (t0) REVERT: B 79 ASP cc_start: 0.8444 (m-30) cc_final: 0.8142 (m-30) REVERT: B 80 HIS cc_start: 0.9138 (m90) cc_final: 0.8346 (m90) REVERT: B 84 SER cc_start: 0.9186 (t) cc_final: 0.8937 (m) REVERT: B 115 TRP cc_start: 0.9395 (t-100) cc_final: 0.9038 (t-100) REVERT: B 236 VAL cc_start: 0.9115 (t) cc_final: 0.8875 (t) REVERT: B 268 GLN cc_start: 0.9458 (tp40) cc_final: 0.8903 (tp-100) REVERT: B 277 MET cc_start: 0.9371 (tpt) cc_final: 0.8180 (tpp) REVERT: B 278 TYR cc_start: 0.9311 (m-80) cc_final: 0.9068 (m-80) REVERT: B 337 ASP cc_start: 0.9245 (m-30) cc_final: 0.8604 (m-30) REVERT: B 372 GLN cc_start: 0.9369 (mt0) cc_final: 0.8940 (mt0) REVERT: B 410 GLN cc_start: 0.9212 (mt0) cc_final: 0.8594 (mp10) REVERT: B 433 PHE cc_start: 0.9057 (m-80) cc_final: 0.8787 (m-80) REVERT: B 453 MET cc_start: 0.8633 (ptm) cc_final: 0.8313 (ptt) REVERT: B 484 ASP cc_start: 0.8984 (m-30) cc_final: 0.8661 (m-30) REVERT: b 67 ASN cc_start: 0.9073 (t0) cc_final: 0.8426 (t0) REVERT: b 75 GLN cc_start: 0.8914 (tp-100) cc_final: 0.8066 (tp-100) REVERT: b 79 ASP cc_start: 0.8157 (m-30) cc_final: 0.7540 (m-30) REVERT: b 105 ARG cc_start: 0.9413 (ptp-170) cc_final: 0.9097 (ptp90) REVERT: b 136 MET cc_start: 0.9384 (mpp) cc_final: 0.8607 (mpp) REVERT: b 137 MET cc_start: 0.9574 (mmm) cc_final: 0.9175 (mmm) REVERT: b 144 MET cc_start: 0.9482 (tpp) cc_final: 0.9133 (tpp) REVERT: b 187 ARG cc_start: 0.9245 (ppt170) cc_final: 0.9044 (ppt170) REVERT: b 215 MET cc_start: 0.8976 (mpp) cc_final: 0.8613 (mpp) REVERT: b 354 PHE cc_start: 0.9421 (t80) cc_final: 0.9147 (t80) REVERT: b 360 ARG cc_start: 0.8943 (mtm-85) cc_final: 0.8674 (ttm110) REVERT: b 459 LYS cc_start: 0.9388 (mptt) cc_final: 0.9072 (mmtm) REVERT: b 463 GLU cc_start: 0.9270 (pt0) cc_final: 0.8973 (pt0) REVERT: b 477 LYS cc_start: 0.9680 (ptpp) cc_final: 0.9239 (ptpp) REVERT: b 478 GLU cc_start: 0.9056 (pp20) cc_final: 0.8576 (pp20) REVERT: b 481 LYS cc_start: 0.9408 (pttt) cc_final: 0.8937 (tppt) REVERT: f1 65 LEU cc_start: 0.9365 (tp) cc_final: 0.9134 (tp) REVERT: W1 32 ARG cc_start: 0.9306 (ptm-80) cc_final: 0.9053 (ptm-80) REVERT: W1 44 LYS cc_start: 0.9643 (mtmm) cc_final: 0.9306 (mtmm) REVERT: W1 60 ARG cc_start: 0.9269 (ttm-80) cc_final: 0.8941 (ttm-80) REVERT: W1 61 ARG cc_start: 0.8903 (mtp85) cc_final: 0.8681 (mtp85) REVERT: w1 28 LYS cc_start: 0.9492 (tppt) cc_final: 0.9010 (tppt) REVERT: w1 32 ARG cc_start: 0.8325 (ttm-80) cc_final: 0.8112 (ttm-80) REVERT: U1 6 HIS cc_start: 0.9328 (m-70) cc_final: 0.9017 (m170) REVERT: U1 134 MET cc_start: 0.5701 (mpp) cc_final: 0.5211 (mpp) REVERT: B1 35 LEU cc_start: 0.9442 (pt) cc_final: 0.8880 (pt) REVERT: B1 63 LEU cc_start: 0.9655 (mt) cc_final: 0.9404 (mt) REVERT: B1 105 ARG cc_start: 0.9128 (ptp-170) cc_final: 0.8824 (ptp-170) REVERT: B1 122 ASP cc_start: 0.7938 (m-30) cc_final: 0.7677 (m-30) REVERT: B1 144 MET cc_start: 0.9317 (tpp) cc_final: 0.9048 (tpp) REVERT: B1 145 HIS cc_start: 0.9455 (t-90) cc_final: 0.9064 (t-90) REVERT: B1 215 MET cc_start: 0.8878 (mpp) cc_final: 0.8360 (mpp) REVERT: B1 255 MET cc_start: 0.9183 (mtm) cc_final: 0.8781 (mtm) REVERT: B1 258 MET cc_start: 0.9015 (ppp) cc_final: 0.8773 (ppp) REVERT: B1 268 GLN cc_start: 0.9408 (tp-100) cc_final: 0.8783 (tp-100) REVERT: B1 270 GLN cc_start: 0.9406 (tt0) cc_final: 0.9005 (tt0) REVERT: B1 349 ASN cc_start: 0.8626 (p0) cc_final: 0.8078 (p0) REVERT: B1 355 GLU cc_start: 0.9471 (pp20) cc_final: 0.9132 (pp20) REVERT: B1 397 MET cc_start: 0.9296 (mmm) cc_final: 0.9011 (mmm) REVERT: B1 417 GLU cc_start: 0.9322 (tt0) cc_final: 0.8810 (tt0) REVERT: B1 466 MET cc_start: 0.9729 (ttm) cc_final: 0.9469 (ttp) REVERT: B1 467 LEU cc_start: 0.9742 (mt) cc_final: 0.9270 (pp) REVERT: B1 478 GLU cc_start: 0.9533 (mm-30) cc_final: 0.9254 (mm-30) REVERT: B1 499 GLU cc_start: 0.9512 (tm-30) cc_final: 0.9298 (tm-30) REVERT: b1 136 MET cc_start: 0.9326 (mtp) cc_final: 0.9120 (mtp) REVERT: b1 137 MET cc_start: 0.8492 (mmp) cc_final: 0.8187 (mmm) REVERT: b1 187 ARG cc_start: 0.8438 (tpp80) cc_final: 0.8103 (tpp80) REVERT: b1 204 TYR cc_start: 0.9195 (m-80) cc_final: 0.8824 (m-80) REVERT: b1 238 GLU cc_start: 0.9116 (tm-30) cc_final: 0.8664 (tm-30) REVERT: b1 241 GLU cc_start: 0.8168 (pp20) cc_final: 0.7760 (pp20) REVERT: b1 260 MET cc_start: 0.9698 (mmt) cc_final: 0.9315 (mmm) REVERT: b1 269 LEU cc_start: 0.9455 (tt) cc_final: 0.9154 (tt) REVERT: b1 273 ILE cc_start: 0.9612 (mm) cc_final: 0.9393 (mm) REVERT: b1 277 MET cc_start: 0.8486 (ppp) cc_final: 0.8076 (ppp) REVERT: b1 334 MET cc_start: 0.8782 (tpp) cc_final: 0.8116 (tmm) REVERT: b1 359 LEU cc_start: 0.9414 (mp) cc_final: 0.9051 (mp) REVERT: b1 386 ARG cc_start: 0.8764 (tpt170) cc_final: 0.8536 (mmm160) REVERT: b1 410 GLN cc_start: 0.9467 (mp10) cc_final: 0.9127 (mm-40) REVERT: b1 412 PHE cc_start: 0.9622 (t80) cc_final: 0.9417 (t80) REVERT: b1 439 ARG cc_start: 0.8816 (mtt90) cc_final: 0.8220 (mmt-90) REVERT: f2 16 ASP cc_start: 0.8856 (t0) cc_final: 0.8622 (t0) REVERT: f2 65 LEU cc_start: 0.9164 (tp) cc_final: 0.8867 (mt) REVERT: W2 21 LYS cc_start: 0.8935 (mtmm) cc_final: 0.8425 (mtmt) REVERT: W2 34 GLU cc_start: 0.9087 (mm-30) cc_final: 0.8883 (mm-30) REVERT: W2 47 ILE cc_start: 0.9608 (mm) cc_final: 0.9296 (mm) REVERT: W2 51 GLU cc_start: 0.9625 (pt0) cc_final: 0.9160 (pt0) REVERT: w2 45 LYS cc_start: 0.9257 (pttp) cc_final: 0.9006 (pttm) REVERT: w2 51 GLU cc_start: 0.9404 (tm-30) cc_final: 0.8881 (tp30) REVERT: w2 56 MET cc_start: 0.8826 (mpp) cc_final: 0.8280 (mpp) REVERT: w2 59 ARG cc_start: 0.8720 (tpp80) cc_final: 0.8330 (tpt-90) REVERT: U2 92 MET cc_start: 0.8721 (tmm) cc_final: 0.8480 (tmm) REVERT: U2 105 MET cc_start: 0.9037 (tmm) cc_final: 0.8306 (tmm) REVERT: U2 134 MET cc_start: 0.7923 (pmm) cc_final: 0.7451 (pmm) REVERT: B2 78 GLN cc_start: 0.9436 (tt0) cc_final: 0.9104 (pt0) REVERT: B2 136 MET cc_start: 0.9263 (ptp) cc_final: 0.8806 (ptp) REVERT: B2 137 MET cc_start: 0.9007 (mmm) cc_final: 0.8566 (mmm) REVERT: B2 204 TYR cc_start: 0.8698 (m-80) cc_final: 0.8410 (m-80) REVERT: B2 277 MET cc_start: 0.9367 (ptp) cc_final: 0.8822 (ptm) REVERT: B2 286 LEU cc_start: 0.8146 (mm) cc_final: 0.7627 (tp) REVERT: B2 329 LYS cc_start: 0.9129 (pttm) cc_final: 0.8722 (pttp) REVERT: B2 349 ASN cc_start: 0.8695 (p0) cc_final: 0.8200 (p0) REVERT: B2 356 GLN cc_start: 0.9427 (mp10) cc_final: 0.9160 (mp10) REVERT: B2 360 ARG cc_start: 0.9191 (ttm110) cc_final: 0.8840 (ttm110) REVERT: B2 370 TYR cc_start: 0.8970 (t80) cc_final: 0.8358 (t80) REVERT: B2 380 MET cc_start: 0.8842 (mtm) cc_final: 0.8313 (mtm) REVERT: B2 393 TRP cc_start: 0.9400 (t60) cc_final: 0.9080 (t60) REVERT: B2 402 PHE cc_start: 0.8953 (m-80) cc_final: 0.8267 (m-80) REVERT: B2 414 CYS cc_start: 0.9119 (m) cc_final: 0.8907 (m) REVERT: B2 430 LYS cc_start: 0.8936 (mmtt) cc_final: 0.8729 (mmtp) REVERT: b2 31 PHE cc_start: 0.9068 (t80) cc_final: 0.8844 (t80) REVERT: b2 36 ARG cc_start: 0.9226 (ptt90) cc_final: 0.8982 (ptt-90) REVERT: b2 52 ASN cc_start: 0.8068 (t0) cc_final: 0.7194 (t0) REVERT: b2 67 ASN cc_start: 0.8336 (t0) cc_final: 0.7724 (t0) REVERT: b2 110 GLU cc_start: 0.9518 (tp30) cc_final: 0.9287 (tm-30) REVERT: b2 136 MET cc_start: 0.9425 (mtp) cc_final: 0.9005 (mtp) REVERT: b2 137 MET cc_start: 0.8975 (mmm) cc_final: 0.8672 (mmm) REVERT: b2 150 GLU cc_start: 0.8339 (pm20) cc_final: 0.7290 (pm20) REVERT: b2 169 PHE cc_start: 0.8731 (m-80) cc_final: 0.8351 (m-80) REVERT: b2 265 GLN cc_start: 0.8815 (pp30) cc_final: 0.8582 (pp30) REVERT: b2 268 GLN cc_start: 0.9754 (tp40) cc_final: 0.9217 (tm-30) REVERT: b2 292 MET cc_start: 0.9705 (mpp) cc_final: 0.9333 (mpp) REVERT: b2 349 ASN cc_start: 0.9169 (p0) cc_final: 0.8774 (p0) REVERT: b2 380 MET cc_start: 0.6623 (mmm) cc_final: 0.6359 (mmm) REVERT: b2 384 THR cc_start: 0.9466 (p) cc_final: 0.9224 (p) REVERT: b2 397 MET cc_start: 0.8948 (mmp) cc_final: 0.8378 (mmm) REVERT: b2 411 MET cc_start: 0.9611 (ttp) cc_final: 0.9360 (ttm) REVERT: b2 442 TRP cc_start: 0.9025 (m100) cc_final: 0.8503 (m100) REVERT: b2 453 MET cc_start: 0.8873 (ptp) cc_final: 0.8635 (ptp) REVERT: b2 466 MET cc_start: 0.8995 (ppp) cc_final: 0.8687 (ppp) REVERT: b2 476 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8139 (mm-30) REVERT: W3 51 GLU cc_start: 0.9552 (tt0) cc_final: 0.9057 (tm-30) REVERT: W3 56 MET cc_start: 0.7950 (tmm) cc_final: 0.7498 (tmm) REVERT: W3 59 ARG cc_start: 0.9259 (tpt-90) cc_final: 0.8548 (mmm160) REVERT: w3 27 GLN cc_start: 0.8434 (tm-30) cc_final: 0.8129 (tm-30) REVERT: w3 67 TYR cc_start: 0.8656 (p90) cc_final: 0.8286 (p90) REVERT: U3 92 MET cc_start: 0.8109 (ppp) cc_final: 0.7607 (ppp) REVERT: U3 110 TYR cc_start: 0.6125 (t80) cc_final: 0.5412 (t80) REVERT: B3 233 PHE cc_start: 0.8809 (t80) cc_final: 0.8090 (t80) REVERT: B3 258 MET cc_start: 0.9775 (mmm) cc_final: 0.9335 (mmm) REVERT: B3 342 GLN cc_start: 0.8654 (mp10) cc_final: 0.8292 (mp10) REVERT: B3 352 SER cc_start: 0.9532 (p) cc_final: 0.9103 (p) REVERT: B3 354 PHE cc_start: 0.9521 (t80) cc_final: 0.8854 (t80) REVERT: B3 356 GLN cc_start: 0.9445 (mm-40) cc_final: 0.9101 (mm-40) REVERT: B3 375 ARG cc_start: 0.8297 (mtt-85) cc_final: 0.7863 (mtt-85) REVERT: B3 418 GLU cc_start: 0.9409 (tt0) cc_final: 0.8916 (pp20) REVERT: b3 75 GLN cc_start: 0.9615 (tp40) cc_final: 0.9405 (tp40) REVERT: b3 136 MET cc_start: 0.9307 (mpp) cc_final: 0.8882 (mpp) REVERT: b3 137 MET cc_start: 0.9294 (mmt) cc_final: 0.8790 (mmm) REVERT: b3 144 MET cc_start: 0.9313 (tmm) cc_final: 0.8738 (tmm) REVERT: b3 158 ASP cc_start: 0.8804 (p0) cc_final: 0.8495 (p0) REVERT: b3 166 ARG cc_start: 0.8738 (mtt180) cc_final: 0.8378 (mtp85) REVERT: b3 181 ASN cc_start: 0.9016 (m-40) cc_final: 0.8160 (t0) REVERT: b3 188 ASN cc_start: 0.9215 (m-40) cc_final: 0.8561 (p0) REVERT: b3 215 MET cc_start: 0.3201 (pmm) cc_final: 0.2725 (pmm) REVERT: b3 226 LEU cc_start: 0.9345 (tp) cc_final: 0.9133 (tp) REVERT: b3 258 MET cc_start: 0.9416 (ptp) cc_final: 0.9083 (ptp) REVERT: b3 324 ARG cc_start: 0.9259 (mmm-85) cc_final: 0.8726 (mmm-85) REVERT: b3 325 LEU cc_start: 0.9518 (mt) cc_final: 0.9030 (mt) REVERT: b3 340 ASN cc_start: 0.9218 (m110) cc_final: 0.9013 (m110) REVERT: b3 342 GLN cc_start: 0.8718 (mp10) cc_final: 0.8513 (mp10) REVERT: b3 349 ASN cc_start: 0.9014 (p0) cc_final: 0.8326 (p0) REVERT: b3 351 TYR cc_start: 0.9093 (t80) cc_final: 0.8647 (t80) REVERT: b3 355 GLU cc_start: 0.9682 (mm-30) cc_final: 0.9310 (mm-30) REVERT: b3 362 ILE cc_start: 0.9597 (mt) cc_final: 0.9371 (tp) REVERT: b3 366 LEU cc_start: 0.9194 (mt) cc_final: 0.8992 (mt) REVERT: b3 372 GLN cc_start: 0.9064 (mt0) cc_final: 0.8689 (mt0) REVERT: b3 380 MET cc_start: 0.6282 (mtm) cc_final: 0.5407 (mtm) REVERT: b3 399 ARG cc_start: 0.9208 (mmm-85) cc_final: 0.8876 (mmm-85) REVERT: b3 411 MET cc_start: 0.9199 (mtm) cc_final: 0.8980 (mtt) REVERT: b3 475 TYR cc_start: 0.8403 (m-80) cc_final: 0.7957 (m-80) REVERT: b3 495 ARG cc_start: 0.9304 (ttm-80) cc_final: 0.9019 (tpp80) REVERT: W4 18 MET cc_start: 0.9418 (tpp) cc_final: 0.9144 (tpp) REVERT: W4 21 LYS cc_start: 0.8556 (mppt) cc_final: 0.8322 (mppt) REVERT: w4 16 ASP cc_start: 0.9326 (t0) cc_final: 0.8992 (t0) REVERT: w4 18 MET cc_start: 0.8961 (tpp) cc_final: 0.8485 (tpp) REVERT: w4 34 GLU cc_start: 0.8709 (tm-30) cc_final: 0.8413 (tm-30) REVERT: w4 36 THR cc_start: 0.9096 (t) cc_final: 0.8849 (t) REVERT: w4 56 MET cc_start: 0.9039 (mmp) cc_final: 0.8719 (mmm) REVERT: w4 61 ARG cc_start: 0.9226 (mmt180) cc_final: 0.8969 (mmt-90) REVERT: U4 4 MET cc_start: 0.8586 (tmm) cc_final: 0.7223 (tmm) REVERT: U4 111 ASP cc_start: 0.9161 (m-30) cc_final: 0.8416 (t0) REVERT: U4 128 TYR cc_start: 0.8593 (m-80) cc_final: 0.8379 (m-80) REVERT: B4 25 HIS cc_start: 0.8365 (t-90) cc_final: 0.8053 (t-90) REVERT: B4 55 ARG cc_start: 0.9438 (ttm170) cc_final: 0.8993 (mtp-110) REVERT: B4 75 GLN cc_start: 0.8888 (tp-100) cc_final: 0.8376 (tp-100) REVERT: B4 78 GLN cc_start: 0.9432 (tt0) cc_final: 0.9199 (tt0) REVERT: B4 136 MET cc_start: 0.9033 (mtp) cc_final: 0.8452 (mtp) REVERT: B4 137 MET cc_start: 0.9356 (tpt) cc_final: 0.8985 (tmm) REVERT: B4 144 MET cc_start: 0.9322 (ppp) cc_final: 0.8829 (ppp) REVERT: B4 145 HIS cc_start: 0.9242 (t-90) cc_final: 0.8181 (t-90) REVERT: B4 176 ARG cc_start: 0.9042 (mmp-170) cc_final: 0.8551 (mmm-85) REVERT: B4 211 TYR cc_start: 0.8273 (t80) cc_final: 0.7833 (t80) REVERT: B4 236 VAL cc_start: 0.9483 (t) cc_final: 0.8969 (t) REVERT: B4 277 MET cc_start: 0.8838 (tpp) cc_final: 0.8134 (tpp) REVERT: B4 283 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8365 (mm-30) REVERT: B4 285 GLU cc_start: 0.9544 (tm-30) cc_final: 0.9324 (tm-30) REVERT: B4 337 ASP cc_start: 0.8936 (m-30) cc_final: 0.8731 (m-30) REVERT: B4 380 MET cc_start: 0.7645 (ttt) cc_final: 0.7307 (tpp) REVERT: B4 396 PHE cc_start: 0.9339 (m-10) cc_final: 0.9015 (m-80) REVERT: B4 397 MET cc_start: 0.9170 (mmm) cc_final: 0.8945 (mmm) REVERT: B4 401 LYS cc_start: 0.9608 (tmtt) cc_final: 0.9294 (tptp) REVERT: B4 466 MET cc_start: 0.9692 (ttp) cc_final: 0.9399 (tmm) REVERT: B4 488 GLU cc_start: 0.9261 (mt-10) cc_final: 0.9001 (mt-10) REVERT: b4 52 ASN cc_start: 0.9283 (m110) cc_final: 0.8200 (t0) REVERT: b4 69 TYR cc_start: 0.9598 (m-10) cc_final: 0.9361 (m-80) REVERT: b4 84 SER cc_start: 0.9092 (p) cc_final: 0.8859 (m) REVERT: b4 136 MET cc_start: 0.9206 (mtt) cc_final: 0.8646 (mtt) REVERT: b4 137 MET cc_start: 0.9318 (mmt) cc_final: 0.9004 (mmm) REVERT: b4 152 PHE cc_start: 0.7857 (m-80) cc_final: 0.7168 (m-80) REVERT: b4 211 TYR cc_start: 0.8605 (t80) cc_final: 0.8153 (t80) REVERT: b4 251 PHE cc_start: 0.9687 (m-80) cc_final: 0.9255 (m-80) REVERT: b4 255 MET cc_start: 0.9776 (ptp) cc_final: 0.9283 (pmm) REVERT: b4 258 MET cc_start: 0.9281 (tpp) cc_final: 0.9058 (tpp) REVERT: b4 267 THR cc_start: 0.8850 (t) cc_final: 0.8641 (t) REVERT: b4 271 SER cc_start: 0.8920 (p) cc_final: 0.8447 (p) REVERT: b4 289 GLN cc_start: 0.8778 (tp-100) cc_final: 0.8543 (tp-100) REVERT: b4 340 ASN cc_start: 0.8842 (m110) cc_final: 0.8558 (m-40) REVERT: b4 396 PHE cc_start: 0.9311 (m-80) cc_final: 0.9031 (m-80) REVERT: b4 397 MET cc_start: 0.8768 (mmp) cc_final: 0.8466 (mmm) REVERT: b4 453 MET cc_start: 0.8276 (ttt) cc_final: 0.8067 (ttt) REVERT: b4 489 ILE cc_start: 0.9528 (mm) cc_final: 0.9271 (mm) REVERT: f5 4 PHE cc_start: 0.7200 (t80) cc_final: 0.6963 (t80) REVERT: f5 56 VAL cc_start: 0.8604 (t) cc_final: 0.8173 (t) REVERT: W5 40 VAL cc_start: 0.9406 (m) cc_final: 0.9055 (m) REVERT: w5 51 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8759 (tp30) REVERT: U5 134 MET cc_start: 0.8467 (ptm) cc_final: 0.8257 (ptm) REVERT: B5 61 ASP cc_start: 0.9534 (m-30) cc_final: 0.9268 (m-30) REVERT: B5 67 ASN cc_start: 0.9212 (t0) cc_final: 0.8603 (t0) REVERT: B5 78 GLN cc_start: 0.9149 (mm-40) cc_final: 0.8538 (mm-40) REVERT: B5 136 MET cc_start: 0.9210 (mtt) cc_final: 0.9000 (mtt) REVERT: B5 175 LYS cc_start: 0.8970 (mtpt) cc_final: 0.8740 (mtmt) REVERT: B5 181 ASN cc_start: 0.9707 (m-40) cc_final: 0.9281 (t0) REVERT: B5 209 ASP cc_start: 0.8868 (p0) cc_final: 0.8516 (p0) REVERT: B5 211 TYR cc_start: 0.8750 (t80) cc_final: 0.7959 (t80) REVERT: B5 238 GLU cc_start: 0.9111 (tm-30) cc_final: 0.8520 (tm-30) REVERT: B5 268 GLN cc_start: 0.9592 (tp40) cc_final: 0.9339 (tp40) REVERT: B5 283 GLU cc_start: 0.8734 (tp30) cc_final: 0.8469 (tp30) REVERT: B5 340 ASN cc_start: 0.9457 (m-40) cc_final: 0.9227 (m-40) REVERT: B5 372 GLN cc_start: 0.9014 (tp40) cc_final: 0.8713 (tp-100) REVERT: B5 393 TRP cc_start: 0.9485 (t-100) cc_final: 0.9023 (t-100) REVERT: B5 397 MET cc_start: 0.9450 (mtm) cc_final: 0.9241 (mtm) REVERT: B5 399 ARG cc_start: 0.9336 (mmp80) cc_final: 0.9070 (mmp80) REVERT: B5 407 GLN cc_start: 0.9484 (tt0) cc_final: 0.9202 (tt0) REVERT: B5 460 GLU cc_start: 0.8354 (mp0) cc_final: 0.8116 (mp0) REVERT: B5 473 SER cc_start: 0.8369 (t) cc_final: 0.8098 (t) REVERT: b5 25 HIS cc_start: 0.9036 (m90) cc_final: 0.8742 (m90) REVERT: b5 36 ARG cc_start: 0.9165 (ptp-170) cc_final: 0.8342 (ptp90) REVERT: b5 85 PHE cc_start: 0.8804 (p90) cc_final: 0.8468 (p90) REVERT: b5 87 ARG cc_start: 0.8533 (mmt180) cc_final: 0.8274 (mmt-90) REVERT: b5 112 GLU cc_start: 0.9531 (mm-30) cc_final: 0.9157 (mm-30) REVERT: b5 122 ASP cc_start: 0.8665 (m-30) cc_final: 0.8376 (m-30) REVERT: b5 136 MET cc_start: 0.9205 (mtp) cc_final: 0.8803 (mtp) REVERT: b5 150 GLU cc_start: 0.8839 (pm20) cc_final: 0.7259 (pt0) REVERT: b5 204 TYR cc_start: 0.9020 (m-80) cc_final: 0.8759 (m-10) REVERT: b5 249 ASN cc_start: 0.9414 (p0) cc_final: 0.9144 (p0) REVERT: b5 324 ARG cc_start: 0.8745 (mmm-85) cc_final: 0.8447 (mmm-85) REVERT: b5 396 PHE cc_start: 0.9716 (m-80) cc_final: 0.9306 (m-80) REVERT: b5 499 GLU cc_start: 0.9202 (mt-10) cc_final: 0.8873 (mt-10) REVERT: A0 32 TYR cc_start: 0.8822 (m-80) cc_final: 0.8552 (m-80) REVERT: A0 34 PHE cc_start: 0.8725 (m-10) cc_final: 0.8120 (m-80) REVERT: A0 38 LYS cc_start: 0.8952 (tppt) cc_final: 0.8471 (tppt) REVERT: A0 88 MET cc_start: 0.8574 (pmm) cc_final: 0.8288 (pmm) REVERT: A0 129 MET cc_start: 0.8835 (mmm) cc_final: 0.8571 (mmm) REVERT: A0 267 LEU cc_start: 0.8735 (pt) cc_final: 0.8531 (pt) REVERT: A0 269 ASP cc_start: 0.9227 (t0) cc_final: 0.8977 (t70) REVERT: A0 328 LEU cc_start: 0.8612 (mm) cc_final: 0.8408 (mm) REVERT: A0 333 ASP cc_start: 0.9647 (m-30) cc_final: 0.9312 (m-30) REVERT: G0 32 TYR cc_start: 0.8132 (m-10) cc_final: 0.7487 (m-10) REVERT: G0 50 MET cc_start: 0.7982 (mmp) cc_final: 0.7383 (mmp) REVERT: G0 85 ASN cc_start: 0.8675 (t0) cc_final: 0.8294 (t0) REVERT: G0 96 GLU cc_start: 0.7056 (tt0) cc_final: 0.6647 (tt0) REVERT: G0 116 MET cc_start: 0.9594 (mmm) cc_final: 0.9355 (mmp) REVERT: G0 198 ILE cc_start: 0.9452 (pt) cc_final: 0.9224 (mm) REVERT: G0 244 MET cc_start: 0.8862 (tpp) cc_final: 0.8555 (tpp) REVERT: G0 272 MET cc_start: 0.8651 (ppp) cc_final: 0.7941 (ppp) REVERT: G0 320 MET cc_start: 0.8799 (mmm) cc_final: 0.8398 (mmm) REVERT: G0 322 GLN cc_start: 0.8702 (pm20) cc_final: 0.8219 (pm20) REVERT: G0 329 LEU cc_start: 0.9023 (pp) cc_final: 0.8759 (pp) REVERT: G0 338 VAL cc_start: 0.9283 (t) cc_final: 0.9019 (t) REVERT: C0 50 MET cc_start: 0.5405 (mpp) cc_final: 0.4913 (tpt) REVERT: C0 88 MET cc_start: 0.8450 (tpt) cc_final: 0.8230 (tpt) REVERT: C0 97 ASP cc_start: 0.9517 (p0) cc_final: 0.8912 (p0) REVERT: C0 109 ARG cc_start: 0.9346 (mmm-85) cc_final: 0.8622 (mmm160) REVERT: C0 110 ARG cc_start: 0.9384 (mmm-85) cc_final: 0.8803 (mmm-85) REVERT: C0 113 MET cc_start: 0.9540 (ptp) cc_final: 0.7350 (ptt) REVERT: C0 219 ASP cc_start: 0.9077 (m-30) cc_final: 0.8833 (p0) REVERT: C0 242 LYS cc_start: 0.9341 (mmmt) cc_final: 0.9111 (mmmt) REVERT: C0 270 ASN cc_start: 0.9159 (m-40) cc_final: 0.8917 (m-40) REVERT: C0 295 ARG cc_start: 0.9516 (mtp85) cc_final: 0.9235 (tpp80) REVERT: C0 335 PHE cc_start: 0.8256 (m-80) cc_final: 0.7519 (m-10) REVERT: H0 77 LYS cc_start: 0.9308 (ptmt) cc_final: 0.9071 (ptmt) REVERT: I0 109 ILE cc_start: 0.8947 (mp) cc_final: 0.8102 (tp) REVERT: J0 35 MET cc_start: 0.8168 (mmm) cc_final: 0.7792 (mmm) REVERT: J0 62 LEU cc_start: 0.9623 (tp) cc_final: 0.9382 (tp) REVERT: J0 75 PHE cc_start: 0.9760 (p90) cc_final: 0.9166 (p90) REVERT: J0 95 GLU cc_start: 0.9270 (pp20) cc_final: 0.8822 (pp20) REVERT: J0 102 PHE cc_start: 0.8650 (m-80) cc_final: 0.8396 (m-80) REVERT: N0 12 PRO cc_start: 0.8628 (Cg_endo) cc_final: 0.8323 (Cg_exo) REVERT: N0 46 LYS cc_start: 0.9452 (mmmt) cc_final: 0.9108 (tppt) REVERT: N0 50 TRP cc_start: 0.8886 (t60) cc_final: 0.8460 (t60) REVERT: N0 76 TYR cc_start: 0.8311 (m-80) cc_final: 0.8018 (m-80) REVERT: A1 24 LEU cc_start: 0.9193 (mt) cc_final: 0.8709 (tp) REVERT: A1 34 PHE cc_start: 0.8619 (m-10) cc_final: 0.8146 (m-80) REVERT: A1 154 MET cc_start: 0.9505 (mmt) cc_final: 0.9231 (mmt) REVERT: A1 200 PHE cc_start: 0.8640 (m-10) cc_final: 0.8224 (m-80) REVERT: A1 272 MET cc_start: 0.8930 (tpt) cc_final: 0.8631 (tpt) REVERT: A1 336 VAL cc_start: 0.9210 (t) cc_final: 0.8874 (m) REVERT: G1 30 GLU cc_start: 0.8217 (mp0) cc_final: 0.7880 (mp0) REVERT: G1 61 GLU cc_start: 0.8977 (pm20) cc_final: 0.8590 (pm20) REVERT: G1 85 ASN cc_start: 0.8887 (t0) cc_final: 0.8557 (t0) REVERT: G1 106 TYR cc_start: 0.9222 (t80) cc_final: 0.8980 (t80) REVERT: G1 116 MET cc_start: 0.9484 (mmp) cc_final: 0.9224 (mmp) REVERT: G1 159 GLU cc_start: 0.9642 (mp0) cc_final: 0.9442 (mp0) REVERT: G1 216 GLU cc_start: 0.9365 (pp20) cc_final: 0.9142 (pp20) REVERT: G1 290 ASP cc_start: 0.8146 (t0) cc_final: 0.7717 (t0) REVERT: G1 292 ASP cc_start: 0.9213 (t0) cc_final: 0.8858 (t0) REVERT: G1 335 PHE cc_start: 0.9316 (m-80) cc_final: 0.9075 (m-10) REVERT: C1 3 MET cc_start: 0.5885 (ttp) cc_final: 0.5262 (ttp) REVERT: C1 112 ILE cc_start: 0.9766 (pt) cc_final: 0.9517 (pt) REVERT: C1 113 MET cc_start: 0.9092 (mmt) cc_final: 0.8725 (mmm) REVERT: C1 128 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7771 (tm-30) REVERT: C1 154 MET cc_start: 0.9260 (mmt) cc_final: 0.8809 (mmt) REVERT: C1 162 ILE cc_start: 0.9022 (tt) cc_final: 0.8582 (mt) REVERT: C1 187 TYR cc_start: 0.9118 (m-10) cc_final: 0.8841 (m-80) REVERT: C1 272 MET cc_start: 0.7795 (ppp) cc_final: 0.7475 (ppp) REVERT: C1 333 ASP cc_start: 0.9306 (m-30) cc_final: 0.9074 (m-30) REVERT: H1 62 LEU cc_start: 0.9635 (tp) cc_final: 0.9337 (tp) REVERT: I1 39 MET cc_start: 0.8462 (ptp) cc_final: 0.8098 (ptm) REVERT: I1 76 TYR cc_start: 0.9206 (m-10) cc_final: 0.8815 (m-80) REVERT: I1 82 ARG cc_start: 0.8120 (ptp90) cc_final: 0.7853 (ptp90) REVERT: I1 88 TRP cc_start: 0.8886 (m100) cc_final: 0.8469 (m100) REVERT: J1 5 GLU cc_start: 0.9080 (pt0) cc_final: 0.8763 (pm20) REVERT: J1 62 LEU cc_start: 0.9240 (tp) cc_final: 0.8949 (tp) REVERT: N1 35 MET cc_start: 0.9585 (mpp) cc_final: 0.9372 (mmm) REVERT: N1 39 MET cc_start: 0.9194 (ptp) cc_final: 0.8870 (ptm) REVERT: N1 41 ASP cc_start: 0.8262 (t0) cc_final: 0.7847 (t0) REVERT: N1 62 LEU cc_start: 0.9332 (tp) cc_final: 0.8394 (tp) REVERT: N1 76 TYR cc_start: 0.9289 (m-80) cc_final: 0.8733 (m-80) REVERT: A2 32 TYR cc_start: 0.7602 (t80) cc_final: 0.7012 (t80) REVERT: A2 50 MET cc_start: 0.9219 (tpp) cc_final: 0.8796 (tpt) REVERT: A2 113 MET cc_start: 0.9293 (ppp) cc_final: 0.9041 (ppp) REVERT: A2 142 MET cc_start: 0.4676 (tpt) cc_final: 0.4391 (tpt) REVERT: A2 320 MET cc_start: 0.8743 (tpt) cc_final: 0.8417 (tpt) REVERT: G2 52 LEU cc_start: 0.7954 (pp) cc_final: 0.7722 (pp) REVERT: G2 93 LEU cc_start: 0.9242 (mm) cc_final: 0.8904 (mt) REVERT: G2 96 GLU cc_start: 0.8379 (pt0) cc_final: 0.8151 (pt0) REVERT: G2 116 MET cc_start: 0.9378 (mmp) cc_final: 0.9161 (mmp) REVERT: G2 127 GLU cc_start: 0.9480 (pt0) cc_final: 0.9278 (pt0) REVERT: G2 129 MET cc_start: 0.8941 (tpp) cc_final: 0.8223 (tpp) REVERT: G2 153 ASP cc_start: 0.8912 (t0) cc_final: 0.8066 (p0) REVERT: G2 159 GLU cc_start: 0.8716 (pm20) cc_final: 0.8357 (pm20) REVERT: G2 216 GLU cc_start: 0.9245 (mp0) cc_final: 0.8924 (mp0) REVERT: G2 257 TYR cc_start: 0.9505 (p90) cc_final: 0.9039 (p90) REVERT: G2 265 ASN cc_start: 0.9263 (p0) cc_final: 0.8733 (p0) REVERT: G2 320 MET cc_start: 0.9152 (mmm) cc_final: 0.8712 (mmm) REVERT: G2 321 ILE cc_start: 0.9295 (mm) cc_final: 0.8920 (tp) REVERT: C2 16 LYS cc_start: 0.9343 (pttm) cc_final: 0.9110 (pttm) REVERT: C2 34 PHE cc_start: 0.7906 (m-80) cc_final: 0.7596 (m-80) REVERT: C2 168 THR cc_start: 0.8524 (p) cc_final: 0.8242 (t) REVERT: C2 205 TRP cc_start: 0.8869 (t60) cc_final: 0.8043 (t60) REVERT: C2 244 MET cc_start: 0.8612 (tpp) cc_final: 0.8152 (tpp) REVERT: C2 269 ASP cc_start: 0.9272 (p0) cc_final: 0.9058 (p0) REVERT: C2 272 MET cc_start: 0.8395 (tmm) cc_final: 0.8167 (tmm) REVERT: I2 62 LEU cc_start: 0.9373 (pp) cc_final: 0.9089 (pp) REVERT: I2 76 TYR cc_start: 0.8614 (m-80) cc_final: 0.8127 (m-80) REVERT: J2 35 MET cc_start: 0.8856 (mpp) cc_final: 0.8637 (mpp) REVERT: J2 40 LEU cc_start: 0.8683 (tp) cc_final: 0.8480 (tp) REVERT: J2 67 ASP cc_start: 0.9246 (p0) cc_final: 0.8936 (p0) REVERT: J2 75 PHE cc_start: 0.9637 (p90) cc_final: 0.9310 (p90) REVERT: N2 11 GLN cc_start: 0.8080 (mp-120) cc_final: 0.6956 (mp10) REVERT: N2 28 LEU cc_start: 0.9141 (pt) cc_final: 0.8913 (pt) REVERT: N2 50 TRP cc_start: 0.9113 (t60) cc_final: 0.8519 (t60) REVERT: N2 61 ILE cc_start: 0.8835 (tp) cc_final: 0.8517 (tp) REVERT: N2 76 TYR cc_start: 0.9069 (m-80) cc_final: 0.8785 (m-80) REVERT: N2 88 TRP cc_start: 0.9008 (m100) cc_final: 0.8748 (m100) REVERT: N2 99 ARG cc_start: 0.9230 (mmm-85) cc_final: 0.7606 (ttt180) REVERT: N2 102 PHE cc_start: 0.9041 (m-80) cc_final: 0.8355 (m-80) REVERT: N2 109 ILE cc_start: 0.9391 (tp) cc_final: 0.9030 (tt) REVERT: A3 28 PHE cc_start: 0.9078 (m-80) cc_final: 0.8842 (m-80) REVERT: A3 32 TYR cc_start: 0.8635 (m-80) cc_final: 0.8158 (m-80) REVERT: A3 61 GLU cc_start: 0.8277 (pp20) cc_final: 0.8001 (pp20) REVERT: A3 111 ILE cc_start: 0.9508 (tp) cc_final: 0.9258 (pt) REVERT: A3 113 MET cc_start: 0.9398 (ppp) cc_final: 0.8788 (ppp) REVERT: A3 114 GLN cc_start: 0.9324 (tt0) cc_final: 0.9027 (tp40) REVERT: A3 127 GLU cc_start: 0.9327 (pt0) cc_final: 0.8884 (pt0) REVERT: A3 154 MET cc_start: 0.8469 (ppp) cc_final: 0.7972 (ppp) REVERT: A3 270 ASN cc_start: 0.8802 (p0) cc_final: 0.8323 (p0) REVERT: A3 294 GLN cc_start: 0.8252 (mt0) cc_final: 0.7879 (tm-30) REVERT: A3 333 ASP cc_start: 0.9294 (p0) cc_final: 0.8968 (p0) REVERT: G3 3 MET cc_start: 0.8718 (ppp) cc_final: 0.7556 (ppp) REVERT: G3 14 GLU cc_start: 0.8433 (tm-30) cc_final: 0.7986 (tm-30) REVERT: G3 32 TYR cc_start: 0.8848 (m-10) cc_final: 0.8610 (m-10) REVERT: G3 50 MET cc_start: 0.7819 (mmm) cc_final: 0.7589 (mmm) REVERT: G3 88 MET cc_start: 0.8001 (pmm) cc_final: 0.7643 (ttt) REVERT: G3 116 MET cc_start: 0.9626 (mmp) cc_final: 0.9293 (mmm) REVERT: G3 129 MET cc_start: 0.9575 (tmm) cc_final: 0.9286 (tmm) REVERT: G3 154 MET cc_start: 0.8935 (mmm) cc_final: 0.8642 (mmm) REVERT: G3 185 GLU cc_start: 0.9118 (mm-30) cc_final: 0.8852 (mm-30) REVERT: G3 289 GLN cc_start: 0.9029 (mp10) cc_final: 0.8787 (mp10) REVERT: G3 308 TRP cc_start: 0.9464 (p90) cc_final: 0.8811 (p90) REVERT: G3 318 PHE cc_start: 0.9074 (m-80) cc_final: 0.8789 (m-80) REVERT: G3 339 GLN cc_start: 0.9605 (tp40) cc_final: 0.9088 (tp-100) REVERT: C3 47 LEU cc_start: 0.9291 (mt) cc_final: 0.8999 (mp) REVERT: C3 50 MET cc_start: 0.0106 (ttp) cc_final: -0.1103 (tpt) REVERT: C3 117 ARG cc_start: 0.8966 (ptt-90) cc_final: 0.8533 (ptt90) REVERT: C3 142 MET cc_start: 0.9202 (ttp) cc_final: 0.8981 (ttt) REVERT: C3 203 LYS cc_start: 0.9328 (tmmt) cc_final: 0.8902 (ptmt) REVERT: C3 212 LYS cc_start: 0.9696 (tmtt) cc_final: 0.9226 (tptp) REVERT: C3 216 GLU cc_start: 0.8748 (pp20) cc_final: 0.8337 (pp20) REVERT: C3 241 TYR cc_start: 0.8480 (m-80) cc_final: 0.8262 (m-10) REVERT: C3 269 ASP cc_start: 0.8622 (p0) cc_final: 0.8119 (p0) REVERT: C3 284 THR cc_start: 0.9045 (p) cc_final: 0.8590 (p) REVERT: C3 285 TYR cc_start: 0.8436 (m-10) cc_final: 0.8021 (m-10) REVERT: C3 320 MET cc_start: 0.8839 (tpt) cc_final: 0.8010 (tpt) REVERT: I3 75 PHE cc_start: 0.9241 (p90) cc_final: 0.8591 (p90) REVERT: I3 76 TYR cc_start: 0.8829 (m-10) cc_final: 0.8586 (m-10) REVERT: J3 15 ASN cc_start: 0.8899 (t0) cc_final: 0.8486 (t0) REVERT: J3 31 LYS cc_start: 0.8975 (tptp) cc_final: 0.8726 (tptp) REVERT: J3 48 VAL cc_start: 0.9264 (t) cc_final: 0.9009 (t) REVERT: J3 59 VAL cc_start: 0.9238 (t) cc_final: 0.8848 (p) REVERT: J3 75 PHE cc_start: 0.9669 (p90) cc_final: 0.9424 (p90) REVERT: J3 102 PHE cc_start: 0.8900 (m-80) cc_final: 0.8521 (m-80) REVERT: N3 20 HIS cc_start: 0.9146 (m90) cc_final: 0.8897 (m90) REVERT: N3 28 LEU cc_start: 0.9146 (mt) cc_final: 0.8629 (tp) REVERT: N3 35 MET cc_start: 0.9374 (mpp) cc_final: 0.9021 (mpp) REVERT: N3 40 LEU cc_start: 0.9279 (pt) cc_final: 0.8940 (pt) REVERT: N3 45 ARG cc_start: 0.8587 (mmt90) cc_final: 0.7905 (ptt90) REVERT: N3 90 GLU cc_start: 0.9573 (tp30) cc_final: 0.9348 (tp30) REVERT: A4 34 PHE cc_start: 0.8489 (m-80) cc_final: 0.8145 (m-80) REVERT: A4 113 MET cc_start: 0.9704 (mmp) cc_final: 0.9472 (mmm) REVERT: A4 129 MET cc_start: 0.9472 (tpp) cc_final: 0.8975 (tpp) REVERT: A4 153 ASP cc_start: 0.9147 (t70) cc_final: 0.8662 (p0) REVERT: A4 170 TRP cc_start: 0.8356 (m-10) cc_final: 0.8144 (m-10) REVERT: A4 257 TYR cc_start: 0.8864 (p90) cc_final: 0.7814 (p90) REVERT: A4 267 LEU cc_start: 0.9474 (mm) cc_final: 0.9077 (pt) REVERT: A4 339 GLN cc_start: 0.9225 (mm-40) cc_final: 0.8845 (mm-40) REVERT: G4 50 MET cc_start: 0.6577 (mmt) cc_final: 0.5405 (mmm) REVERT: G4 85 ASN cc_start: 0.8616 (t0) cc_final: 0.8271 (t0) REVERT: G4 88 MET cc_start: 0.9220 (ptp) cc_final: 0.8248 (ptp) REVERT: G4 106 TYR cc_start: 0.9179 (t80) cc_final: 0.8913 (t80) REVERT: G4 107 ARG cc_start: 0.9289 (ttm110) cc_final: 0.9028 (mtm180) REVERT: G4 112 ILE cc_start: 0.9624 (mm) cc_final: 0.9412 (mm) REVERT: G4 120 GLU cc_start: 0.9454 (tm-30) cc_final: 0.9129 (pp20) REVERT: G4 137 LYS cc_start: 0.9744 (tmtt) cc_final: 0.9483 (tptm) REVERT: G4 139 LYS cc_start: 0.9320 (mmpt) cc_final: 0.9093 (mmmt) REVERT: G4 234 ASP cc_start: 0.7474 (t0) cc_final: 0.7221 (t0) REVERT: G4 306 LYS cc_start: 0.9286 (ttpt) cc_final: 0.9002 (tmmt) REVERT: G4 333 ASP cc_start: 0.8887 (p0) cc_final: 0.8602 (p0) REVERT: C4 3 MET cc_start: 0.5265 (ttp) cc_final: 0.4751 (tmm) REVERT: C4 34 PHE cc_start: 0.8173 (m-10) cc_final: 0.7857 (m-10) REVERT: C4 113 MET cc_start: 0.9647 (mmp) cc_final: 0.9358 (mmm) REVERT: C4 183 ASP cc_start: 0.9760 (m-30) cc_final: 0.9425 (m-30) REVERT: C4 233 LYS cc_start: 0.8339 (pttm) cc_final: 0.8084 (pttm) REVERT: C4 272 MET cc_start: 0.9236 (mmm) cc_final: 0.8941 (mmm) REVERT: C4 292 ASP cc_start: 0.9472 (t0) cc_final: 0.8715 (t0) REVERT: C4 306 LYS cc_start: 0.8597 (ttmt) cc_final: 0.7864 (ttmt) REVERT: H4 39 MET cc_start: 0.8637 (ptm) cc_final: 0.8272 (ptm) REVERT: I4 39 MET cc_start: 0.8729 (pmm) cc_final: 0.8295 (pmm) REVERT: I4 82 ARG cc_start: 0.8647 (ptt90) cc_final: 0.8196 (ptt90) REVERT: I4 84 GLU cc_start: 0.9510 (mp0) cc_final: 0.9258 (mp0) REVERT: J4 4 LYS cc_start: 0.8793 (tptt) cc_final: 0.8275 (tppt) REVERT: J4 61 ILE cc_start: 0.9666 (mm) cc_final: 0.9228 (tp) REVERT: N4 39 MET cc_start: 0.9094 (ptt) cc_final: 0.8832 (ptt) REVERT: N4 75 PHE cc_start: 0.9110 (p90) cc_final: 0.8902 (p90) REVERT: N4 76 TYR cc_start: 0.8288 (m-80) cc_final: 0.7903 (m-80) outliers start: 1 outliers final: 0 residues processed: 3220 average time/residue: 0.9927 time to fit residues: 5530.4268 Evaluate side-chains 2599 residues out of total 12401 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2599 time to evaluate : 9.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1475 random chunks: chunk 929 optimal weight: 0.9990 chunk 1246 optimal weight: 7.9990 chunk 358 optimal weight: 10.0000 chunk 1078 optimal weight: 5.9990 chunk 172 optimal weight: 20.0000 chunk 325 optimal weight: 8.9990 chunk 1172 optimal weight: 20.0000 chunk 490 optimal weight: 20.0000 chunk 1203 optimal weight: 7.9990 chunk 148 optimal weight: 9.9990 chunk 215 optimal weight: 6.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** W 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 407 GLN b 77 HIS ** b 265 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 194 GLN B1 289 GLN ** B1 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1 372 GLN ** 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** w2 15 HIS ** w2 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w2 58 GLN B2 148 ASN ** B2 249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 34 GLN ** b2 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b2 90 HIS b2 270 GLN b2 372 GLN ** W3 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w3 58 GLN b3 72 ASN b3 148 ASN ** b3 244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b3 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w4 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U4 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 407 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4 462 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b4 34 GLN ** b4 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b4 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f5 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W5 27 GLN ** W5 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U5 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B5 77 HIS B5 145 HIS ** C0 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1 161 ASN ** C1 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1 130 GLN N1 11 GLN G2 82 HIS ** G2 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N2 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A3 339 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3 161 ASN ** C3 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C3 294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C4 307 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J4 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N4 9 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.073942 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.065738 restraints weight = 463382.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.067389 restraints weight = 281283.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.067948 restraints weight = 177900.666| |-----------------------------------------------------------------------------| r_work (final): 0.3310 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3310 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3310 r_free = 0.3310 target_work(ls_wunit_k1) = 0.072 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 42 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3310 r_free = 0.3310 target_work(ls_wunit_k1) = 0.072 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 42 | |-----------------------------------------------------------------------------| r_final: 0.3310 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8315 moved from start: 0.2879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.084 120983 Z= 0.257 Angle : 0.734 16.383 163895 Z= 0.374 Chirality : 0.045 0.382 17781 Planarity : 0.005 0.129 21595 Dihedral : 5.380 60.043 16731 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 23.89 Ramachandran Plot: Outliers : 0.31 % Allowed : 10.21 % Favored : 89.49 % Rotamer: Outliers : 0.06 % Allowed : 0.64 % Favored : 99.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.79 % Cis-general : 0.00 % Twisted Proline : 2.83 % Twisted General : 0.15 % 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: -1.25 (0.07), residues: 15056 helix: 0.65 (0.08), residues: 4737 sheet: -1.04 (0.10), residues: 2782 loop : -1.73 (0.07), residues: 7537 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP U 83 HIS 0.012 0.001 HISA0 82 PHE 0.050 0.002 PHE U 39 TYR 0.084 0.002 TYRW1 46 ARG 0.032 0.001 ARGb5 105 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 63473.17 seconds wall clock time: 1087 minutes 16.08 seconds (65236.08 seconds total)