Starting phenix.real_space_refine on Tue Mar 26 17:53:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdl_21640/03_2024/6wdl_21640_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdl_21640/03_2024/6wdl_21640.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdl_21640/03_2024/6wdl_21640.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdl_21640/03_2024/6wdl_21640.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdl_21640/03_2024/6wdl_21640_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wdl_21640/03_2024/6wdl_21640_updated.pdb" } resolution = 3.7 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= 0.121 sd= 0.931 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 4803 5.49 5 S 154 5.16 5 C 75485 2.51 5 N 27961 2.21 5 O 41817 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b ASP 97": "OD1" <-> "OD2" Residue "b ASP 120": "OD1" <-> "OD2" Residue "b ASP 263": "OD1" <-> "OD2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ASP 18": "OD1" <-> "OD2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ASP 43": "OD1" <-> "OD2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c GLU 64": "OE1" <-> "OE2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c GLU 183": "OE1" <-> "OE2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "c ASP 200": "OD1" <-> "OD2" Residue "d PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d GLU 51": "OE1" <-> "OE2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 122": "OE1" <-> "OE2" Residue "d GLU 144": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ASP 168": "OD1" <-> "OD2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 176": "OD1" <-> "OD2" Residue "d ASP 184": "OD1" <-> "OD2" Residue "e GLU 31": "OE1" <-> "OE2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e GLU 97": "OE1" <-> "OE2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e GLU 133": "OE1" <-> "OE2" Residue "e ASP 141": "OD1" <-> "OD2" Residue "e ASP 152": "OD1" <-> "OD2" Residue "e ASP 162": "OD1" <-> "OD2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f GLU 154": "OE1" <-> "OE2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 53": "OE1" <-> "OE2" Residue "g GLU 60": "OE1" <-> "OE2" Residue "g ASP 86": "OD1" <-> "OD2" Residue "h ASP 7": "OD1" <-> "OD2" Residue "h GLU 14": "OE1" <-> "OE2" Residue "h ASP 36": "OD1" <-> "OD2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 107": "OE1" <-> "OE2" Residue "h ASP 124": "OD1" <-> "OD2" Residue "i GLU 36": "OE1" <-> "OE2" Residue "i ASP 46": "OD1" <-> "OD2" Residue "i ASP 63": "OD1" <-> "OD2" Residue "i ASP 115": "OD1" <-> "OD2" Residue "i ASP 120": "OD1" <-> "OD2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ASP 14": "OD1" <-> "OD2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j ASP 141": "OD1" <-> "OD2" Residue "k GLU 4": "OE1" <-> "OE2" Residue "k ASP 12": "OD1" <-> "OD2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "l GLU 10": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l GLU 115": "OE1" <-> "OE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" Residue "m ASP 25": "OD1" <-> "OD2" Residue "m ARG 40": "NH1" <-> "NH2" Residue "m ARG 44": "NH1" <-> "NH2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m ASP 70": "OD1" <-> "OD2" Residue "m ASP 106": "OD1" <-> "OD2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "m GLU 115": "OE1" <-> "OE2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o GLU 84": "OE1" <-> "OE2" Residue "o ASP 89": "OD1" <-> "OD2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ASP 23": "OD1" <-> "OD2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q ASP 90": "OD1" <-> "OD2" Residue "q ASP 96": "OD1" <-> "OD2" Residue "q ASP 101": "OD1" <-> "OD2" Residue "r TYR 2": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r GLU 23": "OE1" <-> "OE2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r GLU 70": "OE1" <-> "OE2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s ASP 62": "OD1" <-> "OD2" Residue "s ASP 68": "OD1" <-> "OD2" Residue "s PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 77": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ASP 109": "OD1" <-> "OD2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 18": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u GLU 87": "OE1" <-> "OE2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "u GLU 100": "OE1" <-> "OE2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "v ASP 90": "OD1" <-> "OD2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 75": "OE1" <-> "OE2" Residue "y GLU 8": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ASP 45": "OD1" <-> "OD2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "F GLU 30": "OE1" <-> "OE2" Residue "G ASP 81": "OD1" <-> "OD2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 126": "OD1" <-> "OD2" Residue "G GLU 132": "OE1" <-> "OE2" Residue "G GLU 144": "OE1" <-> "OE2" Residue "G ASP 191": "OD1" <-> "OD2" Residue "G ASP 196": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H GLU 57": "OE1" <-> "OE2" Residue "H GLU 81": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ASP 111": "OD1" <-> "OD2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 169": "OE1" <-> "OE2" Residue "H ASP 180": "OD1" <-> "OD2" Residue "I TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 140": "OD1" <-> "OD2" Residue "I GLU 159": "OE1" <-> "OE2" Residue "I GLU 171": "OE1" <-> "OE2" Residue "I GLU 178": "OE1" <-> "OE2" Residue "I GLU 186": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 12": "OE1" <-> "OE2" Residue "J GLU 54": "OE1" <-> "OE2" Residue "J GLU 144": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K ASP 13": "OD1" <-> "OD2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K GLU 75": "OE1" <-> "OE2" Residue "K ASP 82": "OD1" <-> "OD2" Residue "L PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L ASP 125": "OD1" <-> "OD2" Residue "M GLU 51": "OE1" <-> "OE2" Residue "M GLU 59": "OE1" <-> "OE2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "M ASP 112": "OD1" <-> "OD2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 14": "OD1" <-> "OD2" Residue "O ASP 19": "OD1" <-> "OD2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O ASP 60": "OD1" <-> "OD2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "O ASP 97": "OD1" <-> "OD2" Residue "Q GLU 24": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "R ASP 10": "OD1" <-> "OD2" Residue "S GLU 85": "OE1" <-> "OE2" Residue "S GLU 91": "OE1" <-> "OE2" Residue "T GLU 13": "OE1" <-> "OE2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ASP 69": "OD1" <-> "OD2" Residue "U GLU 77": "OE1" <-> "OE2" Residue "V GLU 25": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 11": "OD1" <-> "OD2" Residue "Z GLU 9": "OE1" <-> "OE2" Residue "Z PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 23": "OE1" <-> "OE2" Residue "Z TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ASP 22": "OD1" <-> "OD2" Residue "a GLU 25": "OE1" <-> "OE2" Residue "a ASP 56": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a ASP 179": "OD1" <-> "OD2" Residue "a ASP 181": "OD1" <-> "OD2" Residue "a ASP 183": "OD1" <-> "OD2" Residue "a GLU 187": "OE1" <-> "OE2" Residue "7 PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 150220 Number of models: 1 Model: "" Number of chains: 60 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 91, 'rna2p_pyr': 49, 'rna3p_pur': 783, 'rna3p_pyr': 616} Link IDs: {'rna2p': 140, 'rna3p': 1398} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 211, 'rna2p_pyr': 92, 'rna3p_pur': 1463, 'rna3p_pyr': 1137} Link IDs: {'rna2p': 303, 'rna3p': 2599} Chain: "2" Number of atoms: 2568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2568 Classifications: {'RNA': 120} Modifications used: {'5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 61, 'rna3p_pyr': 53} Link IDs: {'rna2p': 6, 'rna3p': 113} Chain: "5" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "6" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 5, 'rna2p_pyr': 3, 'rna3p_pur': 34, 'rna3p_pyr': 35} Link IDs: {'rna2p': 8, 'rna3p': 68} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 7, 'rna3p_pur': 33, 'rna3p_pyr': 30} Link IDs: {'rna2p': 13, 'rna3p': 62} Chain: "1" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'FME:plan-2': 1, 'FME:plan-1': 1} Unresolved non-hydrogen planarities: 3 Chain: "7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Residues with excluded nonbonded symmetry interactions: 2 residue: pdb=" N FME 13001 " occ=0.70 ... (6 atoms not shown) pdb=" CE FME 13001 " occ=0.70 residue: pdb=" N PHE 7 101 " occ=0.94 ... (9 atoms not shown) pdb=" CZ PHE 7 101 " occ=0.75 Time building chain proxies: 58.21, per 1000 atoms: 0.39 Number of scatterers: 150220 At special positions: 0 Unit cell: (279.93, 269.266, 243.939, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 154 16.00 P 4803 15.00 O 41817 8.00 N 27961 7.00 C 75485 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 62.84 Conformation dependent library (CDL) restraints added in 7.1 seconds 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11076 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 185 helices and 70 sheets defined 38.9% alpha, 17.0% beta 1432 base pairs and 2912 stacking pairs defined. Time for finding SS restraints: 75.93 Creating SS restraints... Processing helix chain 'b' and resid 10 through 16 removed outlier: 7.860A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 10 through 16' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.802A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 206 through 214 removed outlier: 4.879A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG b 211 " --> pdb=" O ALA b 207 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.906A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N ASN b 225 " --> pdb=" O GLY b 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 220 through 225' Processing helix chain 'b' and resid 259 through 267 removed outlier: 6.210A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.391A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE b 266 " --> pdb=" O THR b 262 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 267' Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.772A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 105 removed outlier: 4.618A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N VAL c 104 " --> pdb=" O LEU c 100 " (cutoff:3.500A) removed outlier: 5.487A pdb=" N LYS c 105 " --> pdb=" O PHE c 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 105' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'd' and resid 15 through 20 removed outlier: 3.589A pdb=" N GLY d 20 " --> pdb=" O GLU d 16 " (cutoff:3.500A) Processing helix chain 'd' and resid 24 through 41 removed outlier: 3.513A pdb=" N ALA d 39 " --> pdb=" O TYR d 35 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N GLN d 41 " --> pdb=" O ALA d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 53 removed outlier: 7.942A pdb=" N THR d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.538A pdb=" N LEU d 109 " --> pdb=" O LEU d 105 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.640A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 3.834A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALA d 161 " --> pdb=" O LEU d 157 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 183 removed outlier: 3.854A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE d 181 " --> pdb=" O PRO d 177 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.661A pdb=" N GLU d 198 " --> pdb=" O LYS d 194 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ALA d 201 " --> pdb=" O GLU d 197 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.830A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LYS e 13 " --> pdb=" O ASP e 9 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLU e 18 " --> pdb=" O LYS e 14 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASN e 20 " --> pdb=" O MET e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 46 removed outlier: 3.630A pdb=" N ASP e 45 " --> pdb=" O GLU e 41 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LYS e 46 " --> pdb=" O ALA e 42 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 41 through 46' Processing helix chain 'e' and resid 47 through 60 removed outlier: 3.549A pdb=" N LEU e 56 " --> pdb=" O ALA e 52 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA e 58 " --> pdb=" O ALA e 54 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 4.162A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 5.523A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 161 through 173 removed outlier: 3.860A pdb=" N ALA e 171 " --> pdb=" O ALA e 167 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'e' and resid 23 through 28 removed outlier: 3.747A pdb=" N VAL e 27 " --> pdb=" O VAL e 24 " (cutoff:3.500A) Proline residue: e 28 - end of helix Processing helix chain 'e' and resid 133 through 138 removed outlier: 5.143A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N PHE e 137 " --> pdb=" O GLN e 134 " (cutoff:3.500A) Proline residue: e 138 - end of helix No H-bonds generated for 'chain 'e' and resid 133 through 138' Processing helix chain 'f' and resid 1 through 7 removed outlier: 4.031A pdb=" N ALA f 6 " --> pdb=" O ARG f 2 " (cutoff:3.500A) Proline residue: f 7 - end of helix Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.594A pdb=" N ALA f 69 " --> pdb=" O GLY f 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL f 78 " --> pdb=" O MET f 74 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.596A pdb=" N ILE f 140 " --> pdb=" O ASP f 136 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR f 150 " --> pdb=" O ASP f 146 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.561A pdb=" N PHE g 29 " --> pdb=" O TYR g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.538A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG g 50 " --> pdb=" O PHE g 46 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 73 removed outlier: 5.201A pdb=" N ALA g 56 " --> pdb=" O ALA g 52 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU g 58 " --> pdb=" O LEU g 54 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA g 59 " --> pdb=" O GLU g 55 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 3.987A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL g 103 " --> pdb=" O ILE g 99 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.830A pdb=" N ALA h 10 " --> pdb=" O GLN h 6 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE h 11 " --> pdb=" O ASP h 7 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.707A pdb=" N THR h 39 " --> pdb=" O VAL h 35 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLU h 40 " --> pdb=" O ASP h 36 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS h 43 " --> pdb=" O THR h 39 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 68 removed outlier: 3.560A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix No H-bonds generated for 'chain 'h' and resid 62 through 68' Processing helix chain 'h' and resid 94 through 106 removed outlier: 3.859A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 71 through 78 removed outlier: 3.602A pdb=" N ASP h 74 " --> pdb=" O CYS h 71 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLY h 78 " --> pdb=" O ALA h 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 71 through 78' Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.403A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 31 removed outlier: 4.719A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 49 removed outlier: 3.540A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP i 46 " --> pdb=" O ASN i 42 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N SER i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ILE i 48 " --> pdb=" O LYS i 44 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N GLU i 49 " --> pdb=" O THR i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.724A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS i 81 " --> pdb=" O VAL i 77 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 114 removed outlier: 3.630A pdb=" N GLU i 107 " --> pdb=" O ALA i 103 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 Processing helix chain 'j' and resid 24 through 38 Processing helix chain 'j' and resid 67 through 72 Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.659A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 123 removed outlier: 3.676A pdb=" N ARG j 120 " --> pdb=" O ARG j 116 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 119 removed outlier: 5.862A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Processing helix chain 'l' and resid 37 through 42 removed outlier: 5.821A pdb=" N SER l 42 " --> pdb=" O GLN l 38 " (cutoff:3.500A) Processing helix chain 'l' and resid 56 through 62 removed outlier: 3.542A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 3.873A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 68 through 75' Processing helix chain 'l' and resid 78 through 83 removed outlier: 3.656A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 78 through 83' Processing helix chain 'l' and resid 93 through 99 removed outlier: 6.142A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.788A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ALA l 134 " --> pdb=" O GLY l 130 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU l 136 " --> pdb=" O ARG l 132 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.979A pdb=" N ARG m 55 " --> pdb=" O ARG m 51 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.510A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU m 124 " --> pdb=" O ALA m 120 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 Processing helix chain 'n' and resid 37 through 58 removed outlier: 3.841A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 4.321A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 3.998A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 80 removed outlier: 4.519A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) Processing helix chain 'n' and resid 81 through 88 Proline residue: n 85 - end of helix removed outlier: 3.851A pdb=" N ALA n 88 " --> pdb=" O GLY n 84 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 81 through 88' Processing helix chain 'o' and resid 2 through 22 removed outlier: 3.564A pdb=" N ILE o 8 " --> pdb=" O LYS o 4 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ARG o 9 " --> pdb=" O SER o 5 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 3.642A pdb=" N ALA o 59 " --> pdb=" O GLU o 55 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 68 through 86 removed outlier: 3.656A pdb=" N ALA o 79 " --> pdb=" O GLY o 75 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLU o 84 " --> pdb=" O GLU o 80 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY o 86 " --> pdb=" O ALA o 82 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 Processing helix chain 'p' and resid 1 through 13 removed outlier: 3.505A pdb=" N LEU p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N MET p 12 " --> pdb=" O GLU p 8 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LYS p 13 " --> pdb=" O GLN p 9 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 103 removed outlier: 4.143A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 98 through 103' Processing helix chain 'q' and resid 5 through 21 removed outlier: 4.119A pdb=" N ALA q 9 " --> pdb=" O ARG q 5 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG q 10 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.170A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 31 through 36 removed outlier: 4.542A pdb=" N GLN q 36 " --> pdb=" O ARG q 32 " (cutoff:3.500A) Processing helix chain 'q' and resid 38 through 72 removed outlier: 4.074A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA q 62 " --> pdb=" O GLN q 58 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG q 63 " --> pdb=" O LEU q 59 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASN q 71 " --> pdb=" O ALA q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 Processing helix chain 'q' and resid 90 through 101 removed outlier: 3.519A pdb=" N ASP q 96 " --> pdb=" O LYS q 92 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL q 99 " --> pdb=" O ALA q 95 " (cutoff:3.500A) Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 25 removed outlier: 3.801A pdb=" N VAL s 20 " --> pdb=" O LYS s 16 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 39 removed outlier: 3.680A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 Processing helix chain 't' and resid 2 through 11 removed outlier: 4.416A pdb=" N ARG t 6 " --> pdb=" O ILE t 2 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 26 Processing helix chain 't' and resid 39 through 50 Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.891A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N ALA u 70 " --> pdb=" O VAL u 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 65 through 70' Processing helix chain 'v' and resid 13 through 24 removed outlier: 3.854A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 53 removed outlier: 4.182A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 54 through 59 removed outlier: 4.005A pdb=" N SER v 58 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 1 through 9 removed outlier: 5.575A pdb=" N ARG y 7 " --> pdb=" O ALA y 3 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLU y 8 " --> pdb=" O LYS y 4 " (cutoff:3.500A) removed outlier: 5.893A pdb=" N LYS y 9 " --> pdb=" O GLU y 5 " (cutoff:3.500A) Processing helix chain 'y' and resid 10 through 23 removed outlier: 3.541A pdb=" N ASN y 15 " --> pdb=" O VAL y 11 " (cutoff:3.500A) Processing helix chain 'y' and resid 25 through 35 removed outlier: 3.769A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA y 32 " --> pdb=" O LEU y 28 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N SER y 34 " --> pdb=" O MET y 30 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 62 removed outlier: 4.085A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLN y 45 " --> pdb=" O HIS y 41 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N THR y 55 " --> pdb=" O ALA y 51 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 removed outlier: 3.648A pdb=" N LEU z 24 " --> pdb=" O LYS z 20 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.522A pdb=" N ALA z 49 " --> pdb=" O GLY z 45 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL z 50 " --> pdb=" O MET z 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 3.535A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 Processing helix chain 'D' and resid 17 through 25 removed outlier: 3.896A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N LYS D 25 " --> pdb=" O ARG D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 38 removed outlier: 3.502A pdb=" N ARG D 35 " --> pdb=" O LEU D 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.633A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 45 removed outlier: 3.948A pdb=" N HIS E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ARG E 44 " --> pdb=" O LYS E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix Processing helix chain 'E' and resid 50 through 62 removed outlier: 3.836A pdb=" N LEU E 54 " --> pdb=" O SER E 50 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 Processing helix chain 'G' and resid 41 through 63 removed outlier: 3.573A pdb=" N THR G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.711A pdb=" N ARG G 62 " --> pdb=" O LYS G 58 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N LYS G 63 " --> pdb=" O ILE G 59 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 87 removed outlier: 3.577A pdb=" N ALA G 83 " --> pdb=" O VAL G 79 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N SER G 85 " --> pdb=" O ASP G 81 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 3.729A pdb=" N VAL G 106 " --> pdb=" O ASN G 102 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASP G 122 " --> pdb=" O THR G 118 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 3.602A pdb=" N LEU G 128 " --> pdb=" O THR G 124 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N THR G 129 " --> pdb=" O PHE G 125 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 124 through 129' Processing helix chain 'G' and resid 130 through 147 removed outlier: 3.570A pdb=" N LEU G 134 " --> pdb=" O LYS G 130 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N LEU G 140 " --> pdb=" O ARG G 136 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU G 141 " --> pdb=" O THR G 137 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU G 147 " --> pdb=" O LEU G 143 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.611A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 191 through 196 removed outlier: 4.542A pdb=" N VAL G 195 " --> pdb=" O ASP G 191 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N ASP G 196 " --> pdb=" O PRO G 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 191 through 196' Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.739A pdb=" N LEU G 211 " --> pdb=" O ARG G 207 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLY G 223 " --> pdb=" O THR G 219 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 11 removed outlier: 3.751A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 47 removed outlier: 3.507A pdb=" N LYS H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.555A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.530A pdb=" N VAL H 90 " --> pdb=" O LEU H 86 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.783A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.677A pdb=" N ARG H 135 " --> pdb=" O ARG H 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.267A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLU I 14 " --> pdb=" O LEU I 10 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY I 15 " --> pdb=" O SER I 11 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.600A pdb=" N GLN I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU I 56 " --> pdb=" O VAL I 52 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE I 63 " --> pdb=" O LYS I 59 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N TYR I 64 " --> pdb=" O VAL I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 5.369A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.532A pdb=" N LEU I 93 " --> pdb=" O LEU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 removed outlier: 3.542A pdb=" N TYR I 102 " --> pdb=" O ASP I 98 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.568A pdb=" N VAL I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 164 removed outlier: 6.558A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA I 157 " --> pdb=" O ARG I 153 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 3.575A pdb=" N LEU I 190 " --> pdb=" O GLU I 186 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N SER I 191 " --> pdb=" O ARG I 187 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 186 through 191' Processing helix chain 'I' and resid 195 through 205 removed outlier: 5.310A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL I 200 " --> pdb=" O GLU I 196 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.944A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ASN J 69 " --> pdb=" O LYS J 65 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.391A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.554A pdb=" N VAL J 136 " --> pdb=" O PRO J 132 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP J 141 " --> pdb=" O ARG J 137 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.580A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.756A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLY J 165 " --> pdb=" O GLU J 161 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 18 removed outlier: 3.717A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 19 through 33 removed outlier: 3.510A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.531A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N THR K 77 " --> pdb=" O GLU K 73 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.628A pdb=" N PHE L 25 " --> pdb=" O LEU L 21 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.795A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE L 41 " --> pdb=" O THR L 37 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.797A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.607A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.558A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.553A pdb=" N LYS L 135 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG L 137 " --> pdb=" O ALA L 133 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA L 146 " --> pdb=" O ARG L 142 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASN L 147 " --> pdb=" O MET L 143 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.514A pdb=" N LEU M 39 " --> pdb=" O ILE M 35 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 removed outlier: 3.657A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 43 through 55 removed outlier: 5.386A pdb=" N VAL N 47 " --> pdb=" O ALA N 43 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ARG N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 3.820A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N VAL N 54 " --> pdb=" O PRO N 50 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ASP N 55 " --> pdb=" O LEU N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 87 removed outlier: 3.638A pdb=" N LEU N 86 " --> pdb=" O ILE N 82 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N MET N 87 " --> pdb=" O THR N 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 5.344A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 33 removed outlier: 4.021A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU O 27 " --> pdb=" O ALA O 23 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N THR O 28 " --> pdb=" O GLU O 24 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 90 removed outlier: 4.216A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 Processing helix chain 'P' and resid 53 through 58 removed outlier: 4.600A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N THR P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 53 through 58' Processing helix chain 'P' and resid 59 through 74 removed outlier: 3.845A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.189A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU P 99 " --> pdb=" O THR P 95 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 21 through 26 removed outlier: 7.629A pdb=" N ALA Q 25 " --> pdb=" O PRO Q 21 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N CYS Q 26 " --> pdb=" O ALA Q 22 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 21 through 26' Processing helix chain 'Q' and resid 112 through 117 removed outlier: 4.637A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLY Q 117 " --> pdb=" O ARG Q 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 112 through 117' Processing helix chain 'R' and resid 13 through 21 removed outlier: 3.753A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.544A pdb=" N ALA R 31 " --> pdb=" O THR R 27 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.779A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 3.660A pdb=" N ASP R 53 " --> pdb=" O GLU R 49 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 83 removed outlier: 3.580A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 Processing helix chain 'R' and resid 105 through 110 Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.502A pdb=" N LYS S 6 " --> pdb=" O LYS S 2 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG S 12 " --> pdb=" O ARG S 8 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ALA S 16 " --> pdb=" O ARG S 12 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N PHE S 20 " --> pdb=" O ALA S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 Processing helix chain 'S' and resid 37 through 51 removed outlier: 4.152A pdb=" N TRP S 41 " --> pdb=" O ASP S 37 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 79 through 90 removed outlier: 3.579A pdb=" N ARG S 89 " --> pdb=" O GLU S 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.510A pdb=" N SER T 12 " --> pdb=" O ALA T 8 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.512A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU T 44 " --> pdb=" O GLY T 40 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 48 through 73 removed outlier: 3.542A pdb=" N ARG T 53 " --> pdb=" O HIS T 49 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 Processing helix chain 'U' and resid 53 through 64 Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.660A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.149A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 3.520A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.634A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.614A pdb=" N SER W 65 " --> pdb=" O ALA W 61 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.571A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.635A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 5 through 41 removed outlier: 5.046A pdb=" N ARG Y 9 " --> pdb=" O SER Y 5 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA Y 16 " --> pdb=" O GLN Y 12 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 64 Proline residue: Y 55 - end of helix removed outlier: 3.848A pdb=" N ARG Y 59 " --> pdb=" O PRO Y 55 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 5.426A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS Y 75 " --> pdb=" O ALA Y 71 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU Y 78 " --> pdb=" O HIS Y 74 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.209A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 26 through 34 removed outlier: 4.646A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ARG Z 34 " --> pdb=" O GLU Z 30 " (cutoff:3.500A) Processing helix chain 'Z' and resid 36 through 61 Proline residue: Z 40 - end of helix removed outlier: 3.777A pdb=" N LYS Z 45 " --> pdb=" O THR Z 41 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N HIS Z 55 " --> pdb=" O ALA Z 51 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.514A pdb=" N GLU a 13 " --> pdb=" O ARG a 9 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LYS a 14 " --> pdb=" O VAL a 10 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 23 through 34 removed outlier: 4.003A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.668A pdb=" N ASN a 188 " --> pdb=" O LYS a 184 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 72 through 77 removed outlier: 4.631A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE b 115 " --> pdb=" O ALA b 75 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.561A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 161 through 164 removed outlier: 3.512A pdb=" N GLN b 162 " --> pdb=" O ARG b 174 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'c' and resid 3 through 7 removed outlier: 6.809A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 11 through 16 removed outlier: 4.282A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ILE c 27 " --> pdb=" O LEU c 187 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASP c 181 " --> pdb=" O LEU c 186 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 36 through 39 removed outlier: 6.676A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 46 through 51 removed outlier: 5.488A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'd' and resid 1 through 5 removed outlier: 3.659A pdb=" N LEU d 3 " --> pdb=" O LEU d 12 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU d 12 " --> pdb=" O LEU d 3 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N LEU d 5 " --> pdb=" O SER d 10 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N SER d 10 " --> pdb=" O LEU d 5 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'd' and resid 117 through 120 removed outlier: 5.613A pdb=" N ARG d 117 " --> pdb=" O ASP d 184 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N MET d 188 " --> pdb=" O ILE d 119 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU d 147 " --> pdb=" O LYS d 185 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL d 187 " --> pdb=" O LEU d 147 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL d 146 " --> pdb=" O LYS d 166 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR d 150 " --> pdb=" O ARG d 170 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'e' and resid 64 through 67 removed outlier: 4.298A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'e' and resid 71 through 74 removed outlier: 5.330A pdb=" N SER e 72 " --> pdb=" O ARG e 79 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N ARG e 79 " --> pdb=" O SER e 72 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ALA e 74 " --> pdb=" O LYS e 77 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'f' and resid 14 through 18 removed outlier: 3.512A pdb=" N LYS f 26 " --> pdb=" O ASP f 15 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY f 30 " --> pdb=" O GLY f 27 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'f' and resid 93 through 97 removed outlier: 3.559A pdb=" N ARG f 94 " --> pdb=" O SER f 105 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASN f 103 " --> pdb=" O ALA f 96 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 120 through 124 removed outlier: 5.770A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'g' and resid 3 through 6 removed outlier: 7.039A pdb=" N LYS g 35 " --> pdb=" O LEU g 6 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'g' and resid 76 through 82 removed outlier: 5.935A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL g 78 " --> pdb=" O ILE g 143 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ILE g 80 " --> pdb=" O ASN g 145 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER g 82 " --> pdb=" O VAL g 147 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N PHE g 132 " --> pdb=" O ALA g 140 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'h' and resid 24 through 28 removed outlier: 3.562A pdb=" N ALA h 25 " --> pdb=" O SER h 85 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'i' and resid 55 through 61 removed outlier: 3.646A pdb=" N LYS i 71 " --> pdb=" O PRO i 55 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VAL i 57 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL i 69 " --> pdb=" O VAL i 57 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N THR i 59 " --> pdb=" O THR i 67 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR i 67 " --> pdb=" O THR i 59 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER i 65 " --> pdb=" O TYR i 61 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'j' and resid 74 through 78 removed outlier: 3.642A pdb=" N ALA j 87 " --> pdb=" O TYR j 74 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'k' and resid 6 through 9 removed outlier: 3.887A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL k 19 " --> pdb=" O LEU k 8 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'k' and resid 39 through 42 Processing sheet with id= 22, first strand: chain 'm' and resid 37 through 40 No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'm' and resid 99 through 102 removed outlier: 3.526A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.406A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'n' and resid 33 through 36 removed outlier: 5.707A pdb=" N ARG n 103 " --> pdb=" O ASN n 107 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N GLY n 101 " --> pdb=" O PRO n 109 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N ALA n 111 " --> pdb=" O LYS n 99 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N LYS n 99 " --> pdb=" O ALA n 111 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N ILE n 113 " --> pdb=" O ILE n 97 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N ILE n 97 " --> pdb=" O ILE n 113 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N LEU n 115 " --> pdb=" O THR n 95 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N THR n 95 " --> pdb=" O LEU n 115 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'o' and resid 49 through 52 removed outlier: 3.841A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N HIS o 29 " --> pdb=" O TYR o 36 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG o 25 " --> pdb=" O ILE o 40 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N ALA o 23 " --> pdb=" O PRO o 42 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'p' and resid 24 through 32 Processing sheet with id= 28, first strand: chain 'p' and resid 48 through 52 removed outlier: 3.810A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'r' and resid 2 through 6 Processing sheet with id= 30, first strand: chain 'r' and resid 18 through 24 removed outlier: 4.328A pdb=" N GLN r 18 " --> pdb=" O ILE r 98 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS r 24 " --> pdb=" O TRP r 92 " (cutoff:3.500A) removed outlier: 8.219A pdb=" N TRP r 92 " --> pdb=" O LYS r 24 " (cutoff:3.500A) removed outlier: 6.915A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 71 through 78 removed outlier: 3.721A pdb=" N ARG r 78 " --> pdb=" O TYR r 83 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 's' and resid 2 through 8 removed outlier: 4.203A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 's' and resid 80 through 88 removed outlier: 4.273A pdb=" N ARG s 92 " --> pdb=" O ARG s 88 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 't' and resid 12 through 15 removed outlier: 3.517A pdb=" N ALA t 13 " --> pdb=" O LYS t 33 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N VAL t 31 " --> pdb=" O HIS t 15 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL t 57 " --> pdb=" O THR t 86 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.975A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS u 43 " --> pdb=" O VAL u 58 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL u 58 " --> pdb=" O LYS u 43 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'u' and resid 82 through 85 Processing sheet with id= 37, first strand: chain 'v' and resid 68 through 73 removed outlier: 5.446A pdb=" N PHE v 2 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE v 30 " --> pdb=" O LEU v 38 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASP v 76 " --> pdb=" O ASP v 90 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'w' and resid 41 through 44 removed outlier: 6.897A pdb=" N ILE w 78 " --> pdb=" O GLY w 44 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'w' and resid 47 through 50 removed outlier: 6.060A pdb=" N GLY w 48 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LEU w 55 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N GLY w 50 " --> pdb=" O HIS w 53 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'x' and resid 11 through 18 removed outlier: 4.198A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 42, first strand: chain 'z' and resid 34 through 38 removed outlier: 3.517A pdb=" N LYS z 5 " --> pdb=" O GLU z 57 " (cutoff:3.500A) removed outlier: 7.966A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'B' and resid 28 through 31 removed outlier: 4.622A pdb=" N GLU B 35 " --> pdb=" O ASP B 30 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'C' and resid 5 through 11 No H-bonds generated for sheet with id= 44 Processing sheet with id= 45, first strand: chain 'C' and resid 33 through 38 removed outlier: 6.312A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'E' and resid 21 through 24 removed outlier: 5.959A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'F' and resid 14 through 18 Processing sheet with id= 48, first strand: chain 'G' and resid 88 through 91 removed outlier: 3.525A pdb=" N GLY G 70 " --> pdb=" O VAL G 91 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'H' and resid 53 through 58 Processing sheet with id= 50, first strand: chain 'H' and resid 163 through 169 removed outlier: 3.676A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 139 through 144 removed outlier: 6.654A pdb=" N MET I 177 " --> pdb=" O ILE I 144 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'J' and resid 11 through 15 removed outlier: 3.825A pdb=" N GLN J 11 " --> pdb=" O GLY J 39 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY J 39 " --> pdb=" O GLN J 11 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 82 through 87 removed outlier: 7.172A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU J 123 " --> pdb=" O GLN J 96 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N ALA J 98 " --> pdb=" O ASN J 121 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N ASN J 121 " --> pdb=" O ALA J 98 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'J' and resid 32 through 39 removed outlier: 4.672A pdb=" N GLY J 50 " --> pdb=" O ALA J 34 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 38 through 43 removed outlier: 3.660A pdb=" N ARG K 38 " --> pdb=" O ASN K 63 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL K 60 " --> pdb=" O PHE K 8 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'K' and resid 44 through 47 removed outlier: 5.873A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 7.824A pdb=" N HIS K 55 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'L' and resid 72 through 76 removed outlier: 3.582A pdb=" N VAL L 86 " --> pdb=" O LYS L 75 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'M' and resid 22 through 27 removed outlier: 7.228A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N THR M 61 " --> pdb=" O ASP M 47 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N ASP M 47 " --> pdb=" O THR M 61 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'M' and resid 73 through 76 removed outlier: 3.725A pdb=" N ILE M 100 " --> pdb=" O VAL M 128 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'N' and resid 4 through 10 removed outlier: 3.799A pdb=" N GLY N 7 " --> pdb=" O VAL N 18 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 42 through 52 removed outlier: 5.373A pdb=" N LEU O 71 " --> pdb=" O PRO O 43 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER O 101 " --> pdb=" O ARG O 7 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ARG O 9 " --> pdb=" O GLN O 99 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN O 99 " --> pdb=" O ARG O 9 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 29 through 34 Processing sheet with id= 63, first strand: chain 'Q' and resid 28 through 31 removed outlier: 3.606A pdb=" N GLY Q 31 " --> pdb=" O ILE Q 79 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Q' and resid 35 through 40 removed outlier: 4.982A pdb=" N ARG Q 35 " --> pdb=" O ARG Q 53 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG Q 53 " --> pdb=" O ARG Q 35 " (cutoff:3.500A) removed outlier: 5.203A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'U' and resid 4 through 10 removed outlier: 3.771A pdb=" N ALA U 7 " --> pdb=" O GLN U 18 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN U 18 " --> pdb=" O ALA U 7 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 6 through 10 removed outlier: 4.116A pdb=" N GLY V 9 " --> pdb=" O VAL V 58 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N GLU V 59 " --> pdb=" O VAL V 75 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'V' and resid 19 through 29 No H-bonds generated for sheet with id= 67 Processing sheet with id= 68, first strand: chain 'X' and resid 47 through 51 removed outlier: 3.758A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'a' and resid 43 through 48 removed outlier: 4.614A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'a' and resid 59 through 62 removed outlier: 6.236A pdb=" N VAL a 59 " --> pdb=" O ASN a 165 " (cutoff:3.500A) 1651 hydrogen bonds defined for protein. 4872 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3571 hydrogen bonds 5842 hydrogen bond angles 0 basepair planarities 1432 basepair parallelities 2912 stacking parallelities Total time for adding SS restraints: 281.79 Time building geometry restraints manager: 68.19 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: 33812 1.34 - 1.47: 66533 1.47 - 1.59: 52995 1.59 - 1.71: 9599 1.71 - 1.84: 278 Bond restraints: 163217 Sorted by residual: bond pdb=" CA VAL e 107 " pdb=" CB VAL e 107 " ideal model delta sigma weight residual 1.534 1.553 -0.019 6.80e-03 2.16e+04 7.68e+00 bond pdb=" CA VAL r 51 " pdb=" CB VAL r 51 " ideal model delta sigma weight residual 1.540 1.561 -0.021 7.70e-03 1.69e+04 7.38e+00 bond pdb=" CA PRO i 21 " pdb=" C PRO i 21 " ideal model delta sigma weight residual 1.517 1.542 -0.025 9.30e-03 1.16e+04 7.03e+00 bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.539 1.553 -0.014 5.40e-03 3.43e+04 6.44e+00 bond pdb=" N GLY C 3 " pdb=" CA GLY C 3 " ideal model delta sigma weight residual 1.451 1.491 -0.040 1.60e-02 3.91e+03 6.40e+00 ... (remaining 163212 not shown) Histogram of bond angle deviations from ideal: 99.57 - 106.45: 30232 106.45 - 113.34: 93480 113.34 - 120.22: 61859 120.22 - 127.11: 46688 127.11 - 133.99: 11941 Bond angle restraints: 244200 Sorted by residual: angle pdb=" N ILE J 163 " pdb=" CA ILE J 163 " pdb=" C ILE J 163 " ideal model delta sigma weight residual 110.42 120.96 -10.54 9.60e-01 1.09e+00 1.21e+02 angle pdb=" N ILE d 73 " pdb=" CA ILE d 73 " pdb=" C ILE d 73 " ideal model delta sigma weight residual 113.10 103.77 9.33 9.70e-01 1.06e+00 9.25e+01 angle pdb=" N GLY r 50 " pdb=" CA GLY r 50 " pdb=" C GLY r 50 " ideal model delta sigma weight residual 112.77 102.62 10.15 1.28e+00 6.10e-01 6.29e+01 angle pdb=" N LYS L 16 " pdb=" CA LYS L 16 " pdb=" C LYS L 16 " ideal model delta sigma weight residual 114.62 105.78 8.84 1.14e+00 7.69e-01 6.02e+01 angle pdb=" N VAL J 55 " pdb=" CA VAL J 55 " pdb=" C VAL J 55 " ideal model delta sigma weight residual 112.35 121.54 -9.19 1.20e+00 6.94e-01 5.86e+01 ... (remaining 244195 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.78: 93731 35.78 - 71.56: 9618 71.56 - 107.34: 1268 107.34 - 143.12: 15 143.12 - 178.90: 15 Dihedral angle restraints: 104647 sinusoidal: 87485 harmonic: 17162 Sorted by residual: dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 29.01 170.99 1 1.50e+01 4.44e-03 8.48e+01 dihedral pdb=" O4' U 11915 " pdb=" C1' U 11915 " pdb=" N1 U 11915 " pdb=" C2 U 11915 " ideal model delta sinusoidal sigma weight residual 200.00 40.34 159.66 1 1.50e+01 4.44e-03 8.27e+01 dihedral pdb=" O4' U 5 55 " pdb=" C1' U 5 55 " pdb=" N1 U 5 55 " pdb=" C2 U 5 55 " ideal model delta sinusoidal sigma weight residual 200.00 43.49 156.51 1 1.50e+01 4.44e-03 8.18e+01 ... (remaining 104644 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.089: 21328 0.089 - 0.179: 9265 0.179 - 0.268: 573 0.268 - 0.357: 65 0.357 - 0.446: 5 Chirality restraints: 31236 Sorted by residual: chirality pdb=" CA ASN Z 8 " pdb=" N ASN Z 8 " pdb=" C ASN Z 8 " pdb=" CB ASN Z 8 " both_signs ideal model delta sigma weight residual False 2.51 2.06 0.45 2.00e-01 2.50e+01 4.98e+00 chirality pdb=" CA LYS Q 43 " pdb=" N LYS Q 43 " pdb=" C LYS Q 43 " pdb=" CB LYS Q 43 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.12e+00 chirality pdb=" CA LYS P 125 " pdb=" N LYS P 125 " pdb=" C LYS P 125 " pdb=" CB LYS P 125 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 4.09e+00 ... (remaining 31233 not shown) Planarity restraints: 13083 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' U 1 683 " -0.088 2.00e-02 2.50e+03 4.79e-02 5.15e+01 pdb=" N1 U 1 683 " 0.004 2.00e-02 2.50e+03 pdb=" C2 U 1 683 " 0.017 2.00e-02 2.50e+03 pdb=" O2 U 1 683 " 0.034 2.00e-02 2.50e+03 pdb=" N3 U 1 683 " 0.015 2.00e-02 2.50e+03 pdb=" C4 U 1 683 " 0.015 2.00e-02 2.50e+03 pdb=" O4 U 1 683 " -0.084 2.00e-02 2.50e+03 pdb=" C5 U 1 683 " 0.046 2.00e-02 2.50e+03 pdb=" C6 U 1 683 " 0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 11647 " -0.079 2.00e-02 2.50e+03 4.53e-02 4.63e+01 pdb=" N1 U 11647 " -0.000 2.00e-02 2.50e+03 pdb=" C2 U 11647 " 0.014 2.00e-02 2.50e+03 pdb=" O2 U 11647 " 0.031 2.00e-02 2.50e+03 pdb=" N3 U 11647 " 0.016 2.00e-02 2.50e+03 pdb=" C4 U 11647 " 0.019 2.00e-02 2.50e+03 pdb=" O4 U 11647 " -0.083 2.00e-02 2.50e+03 pdb=" C5 U 11647 " 0.046 2.00e-02 2.50e+03 pdb=" C6 U 11647 " 0.036 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 12629 " 0.075 2.00e-02 2.50e+03 4.15e-02 3.87e+01 pdb=" N1 U 12629 " -0.003 2.00e-02 2.50e+03 pdb=" C2 U 12629 " -0.015 2.00e-02 2.50e+03 pdb=" O2 U 12629 " -0.026 2.00e-02 2.50e+03 pdb=" N3 U 12629 " -0.017 2.00e-02 2.50e+03 pdb=" C4 U 12629 " -0.016 2.00e-02 2.50e+03 pdb=" O4 U 12629 " 0.076 2.00e-02 2.50e+03 pdb=" C5 U 12629 " -0.039 2.00e-02 2.50e+03 pdb=" C6 U 12629 " -0.035 2.00e-02 2.50e+03 ... (remaining 13080 not shown) Histogram of nonbonded interaction distances: 1.31 - 2.03: 1 2.03 - 2.75: 16137 2.75 - 3.46: 192364 3.46 - 4.18: 470445 4.18 - 4.90: 645885 Nonbonded interactions: 1324832 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.312 3.270 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.229 2.440 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.244 3.040 nonbonded pdb=" O2' C 12326 " pdb=" OP1 A 12327 " model vdw 2.252 2.440 nonbonded pdb=" O PRO K 12 " pdb=" OG SER K 15 " model vdw 2.266 2.440 ... (remaining 1324827 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 '5' selection = chain '6' } 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=0.50 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: 1.250 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: 0.100 Extract box with map and model: 11.630 Check model and map are aligned: 1.660 Set scattering table: 1.050 Process input model: 589.450 Find NCS groups from input model: 3.000 Set up NCS constraints: 0.490 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 611.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 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 : 0.006 0.044 163217 Z= 0.346 Angle : 0.972 14.185 244200 Z= 0.639 Chirality : 0.080 0.446 31236 Planarity : 0.006 0.084 13083 Dihedral : 21.936 178.904 93571 Min Nonbonded Distance : 1.312 Molprobity Statistics. All-atom Clashscore : 9.22 Ramachandran Plot: Outliers : 1.86 % Allowed : 10.66 % Favored : 87.48 % Rotamer: Outliers : 0.41 % Allowed : 5.91 % Favored : 93.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.85 (0.08), residues: 5919 helix: -3.62 (0.08), residues: 1789 sheet: -2.89 (0.15), residues: 932 loop : -3.11 (0.09), residues: 3198 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.004 TRP q 60 HIS 0.002 0.000 HIS E 30 PHE 0.034 0.004 PHE Z 36 TYR 0.059 0.006 TYR N 5 ARG 0.007 0.001 ARG b 216 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2287 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 2267 time to evaluate : 6.594 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 51 ARG cc_start: 0.8521 (mtm180) cc_final: 0.8165 (ptp-170) REVERT: b 186 ASP cc_start: 0.7583 (m-30) cc_final: 0.7329 (m-30) REVERT: b 202 ARG cc_start: 0.8708 (ttm170) cc_final: 0.8304 (ttp80) REVERT: b 204 LEU cc_start: 0.8386 (mt) cc_final: 0.8113 (mt) REVERT: b 238 ASN cc_start: 0.8258 (m-40) cc_final: 0.8057 (m-40) REVERT: c 39 ASP cc_start: 0.8341 (p0) cc_final: 0.7973 (p0) REVERT: c 126 ASN cc_start: 0.8421 (m-40) cc_final: 0.7810 (t0) REVERT: c 149 ASN cc_start: 0.8062 (t0) cc_final: 0.7767 (t0) REVERT: c 164 GLN cc_start: 0.8327 (tp-100) cc_final: 0.8023 (tp40) REVERT: c 169 ARG cc_start: 0.8266 (ttt180) cc_final: 0.8059 (ttm-80) REVERT: c 200 ASP cc_start: 0.7704 (m-30) cc_final: 0.7475 (m-30) REVERT: d 16 GLU cc_start: 0.8862 (tt0) cc_final: 0.8588 (tp30) REVERT: d 46 GLN cc_start: 0.8428 (mp10) cc_final: 0.8104 (mt0) REVERT: d 78 TRP cc_start: 0.8412 (m-10) cc_final: 0.8145 (m-10) REVERT: d 111 GLU cc_start: 0.8520 (tp30) cc_final: 0.7957 (tp30) REVERT: d 122 GLU cc_start: 0.8675 (tm-30) cc_final: 0.8082 (tm-30) REVERT: d 143 LEU cc_start: 0.8376 (mt) cc_final: 0.8110 (mt) REVERT: d 152 GLU cc_start: 0.8224 (pp20) cc_final: 0.7915 (pm20) REVERT: d 166 LYS cc_start: 0.8209 (mttt) cc_final: 0.7963 (mmtt) REVERT: d 183 PHE cc_start: 0.8196 (m-80) cc_final: 0.7769 (m-80) REVERT: d 191 ASP cc_start: 0.8614 (t70) cc_final: 0.8228 (t0) REVERT: d 195 GLN cc_start: 0.8493 (mt0) cc_final: 0.7986 (mt0) REVERT: e 6 TYR cc_start: 0.8753 (t80) cc_final: 0.8491 (t80) REVERT: e 10 GLU cc_start: 0.9347 (mp0) cc_final: 0.8939 (mp0) REVERT: e 18 GLU cc_start: 0.8660 (mt-10) cc_final: 0.8449 (mm-30) REVERT: e 21 TYR cc_start: 0.8700 (m-80) cc_final: 0.8196 (m-80) REVERT: e 31 GLU cc_start: 0.8173 (tt0) cc_final: 0.7896 (tt0) REVERT: e 33 ILE cc_start: 0.9261 (mt) cc_final: 0.8819 (mt) REVERT: e 82 TYR cc_start: 0.8153 (t80) cc_final: 0.7801 (t80) REVERT: e 87 LYS cc_start: 0.7720 (tttp) cc_final: 0.7406 (tptt) REVERT: e 99 PHE cc_start: 0.8954 (t80) cc_final: 0.8353 (t80) REVERT: e 100 GLU cc_start: 0.8861 (tt0) cc_final: 0.8154 (tp30) REVERT: e 103 ILE cc_start: 0.9131 (pt) cc_final: 0.8763 (pt) REVERT: e 139 GLU cc_start: 0.8600 (mp0) cc_final: 0.8337 (pm20) REVERT: e 154 THR cc_start: 0.8845 (m) cc_final: 0.8398 (t) REVERT: e 162 ASP cc_start: 0.7970 (p0) cc_final: 0.7762 (p0) REVERT: f 59 ASP cc_start: 0.8318 (t0) cc_final: 0.7884 (t0) REVERT: f 61 TRP cc_start: 0.8654 (m100) cc_final: 0.8378 (m100) REVERT: f 82 PHE cc_start: 0.7451 (m-80) cc_final: 0.7086 (m-80) REVERT: f 86 LEU cc_start: 0.8941 (mp) cc_final: 0.8160 (mt) REVERT: f 88 LEU cc_start: 0.9133 (mp) cc_final: 0.8611 (mp) REVERT: f 93 TYR cc_start: 0.8094 (m-80) cc_final: 0.7623 (m-80) REVERT: f 94 ARG cc_start: 0.8276 (mmt-90) cc_final: 0.7449 (ttp-170) REVERT: f 106 LEU cc_start: 0.8293 (mt) cc_final: 0.7770 (mt) REVERT: f 130 ILE cc_start: 0.8063 (mt) cc_final: 0.7266 (mt) REVERT: f 142 GLN cc_start: 0.8292 (tp40) cc_final: 0.8003 (mm110) REVERT: f 151 ARG cc_start: 0.8250 (tpp-160) cc_final: 0.7494 (mmm-85) REVERT: g 7 ASP cc_start: 0.8227 (t70) cc_final: 0.7954 (p0) REVERT: g 90 LEU cc_start: 0.7807 (tp) cc_final: 0.7360 (mm) REVERT: g 103 VAL cc_start: 0.3723 (t) cc_final: 0.3373 (t) REVERT: g 114 GLU cc_start: 0.6847 (tm-30) cc_final: 0.6588 (tm-30) REVERT: h 1 MET cc_start: 0.1975 (pmm) cc_final: -0.0874 (ptm) REVERT: j 2 LYS cc_start: 0.8771 (mtpt) cc_final: 0.8044 (mtpt) REVERT: j 44 TYR cc_start: 0.9152 (t80) cc_final: 0.8908 (t80) REVERT: j 80 HIS cc_start: 0.7709 (t-90) cc_final: 0.7158 (t-90) REVERT: j 95 ARG cc_start: 0.8027 (ttm-80) cc_final: 0.7826 (ttm-80) REVERT: j 97 PRO cc_start: 0.8647 (Cg_endo) cc_final: 0.8401 (Cg_exo) REVERT: j 98 GLU cc_start: 0.7607 (mp0) cc_final: 0.7283 (mm-30) REVERT: j 138 GLN cc_start: 0.8693 (pt0) cc_final: 0.8242 (pm20) REVERT: j 140 LEU cc_start: 0.8009 (tp) cc_final: 0.7683 (tp) REVERT: k 53 LYS cc_start: 0.8867 (tmtt) cc_final: 0.8538 (tmtt) REVERT: k 54 LYS cc_start: 0.8933 (ttpp) cc_final: 0.8690 (tttm) REVERT: k 109 SER cc_start: 0.8044 (p) cc_final: 0.7764 (p) REVERT: k 111 LYS cc_start: 0.8450 (ptmt) cc_final: 0.8224 (pttt) REVERT: l 6 LEU cc_start: 0.8986 (mt) cc_final: 0.8722 (mp) REVERT: l 38 GLN cc_start: 0.8011 (tm-30) cc_final: 0.7663 (tm-30) REVERT: l 58 TYR cc_start: 0.7920 (p90) cc_final: 0.7449 (p90) REVERT: l 64 PHE cc_start: 0.8672 (p90) cc_final: 0.8438 (p90) REVERT: l 110 VAL cc_start: 0.8707 (t) cc_final: 0.8423 (p) REVERT: l 111 ILE cc_start: 0.8950 (mm) cc_final: 0.8588 (mm) REVERT: m 18 ARG cc_start: 0.8363 (mtp-110) cc_final: 0.8121 (ttt90) REVERT: m 104 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7694 (mt-10) REVERT: m 105 MET cc_start: 0.8199 (ttm) cc_final: 0.7996 (tmm) REVERT: n 13 ASN cc_start: 0.8792 (p0) cc_final: 0.8436 (p0) REVERT: n 40 LYS cc_start: 0.8936 (mttt) cc_final: 0.8731 (mttp) REVERT: n 67 PHE cc_start: 0.8820 (t80) cc_final: 0.8400 (t80) REVERT: n 74 GLU cc_start: 0.8762 (tt0) cc_final: 0.8270 (tp30) REVERT: n 96 ARG cc_start: 0.7952 (ttm170) cc_final: 0.7240 (ttp80) REVERT: o 16 ARG cc_start: 0.8251 (mmt-90) cc_final: 0.8018 (ttm110) REVERT: o 31 THR cc_start: 0.8540 (m) cc_final: 0.7960 (p) REVERT: o 33 ARG cc_start: 0.8488 (ttm170) cc_final: 0.8252 (ttm-80) REVERT: o 34 HIS cc_start: 0.8159 (m-70) cc_final: 0.7951 (m-70) REVERT: o 56 LYS cc_start: 0.8907 (pttp) cc_final: 0.8355 (tppt) REVERT: o 58 ILE cc_start: 0.9010 (mm) cc_final: 0.8740 (tp) REVERT: o 94 ARG cc_start: 0.8680 (mtm110) cc_final: 0.8419 (mtm110) REVERT: o 98 GLN cc_start: 0.8477 (tp-100) cc_final: 0.7784 (tm-30) REVERT: o 99 TYR cc_start: 0.9360 (t80) cc_final: 0.8697 (t80) REVERT: o 103 VAL cc_start: 0.8617 (t) cc_final: 0.8392 (p) REVERT: p 2 ASN cc_start: 0.7732 (m-40) cc_final: 0.7070 (p0) REVERT: p 10 GLU cc_start: 0.8883 (pt0) cc_final: 0.8341 (pp20) REVERT: p 28 LYS cc_start: 0.8739 (mttt) cc_final: 0.8405 (mmtp) REVERT: q 27 ARG cc_start: 0.8747 (mtt-85) cc_final: 0.8328 (mtt-85) REVERT: q 29 ARG cc_start: 0.8437 (mtt90) cc_final: 0.8114 (mtt90) REVERT: q 31 TYR cc_start: 0.8804 (t80) cc_final: 0.8069 (t80) REVERT: q 60 TRP cc_start: 0.8235 (m-10) cc_final: 0.7974 (m-10) REVERT: q 100 PHE cc_start: 0.8283 (m-80) cc_final: 0.8004 (m-10) REVERT: r 13 ARG cc_start: 0.8239 (ttp80) cc_final: 0.7565 (ttp80) REVERT: r 16 GLU cc_start: 0.7728 (tt0) cc_final: 0.7522 (tt0) REVERT: r 24 LYS cc_start: 0.7753 (ttpt) cc_final: 0.7532 (tmmt) REVERT: r 37 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7662 (mm-30) REVERT: r 39 LEU cc_start: 0.8805 (mp) cc_final: 0.7858 (mp) REVERT: r 60 LYS cc_start: 0.8291 (mttp) cc_final: 0.8064 (pttp) REVERT: r 90 ARG cc_start: 0.8547 (mtp180) cc_final: 0.8088 (mtp180) REVERT: r 97 LYS cc_start: 0.8638 (tttt) cc_final: 0.8301 (tttm) REVERT: s 1 MET cc_start: 0.5008 (mmt) cc_final: 0.4587 (mmt) REVERT: s 8 ARG cc_start: 0.8901 (mtp-110) cc_final: 0.8699 (mtp-110) REVERT: s 15 GLN cc_start: 0.8661 (tt0) cc_final: 0.8308 (tt0) REVERT: s 49 LYS cc_start: 0.8937 (ttmm) cc_final: 0.8503 (tptt) REVERT: s 77 ASP cc_start: 0.8298 (p0) cc_final: 0.7924 (p0) REVERT: s 109 ASP cc_start: 0.7923 (p0) cc_final: 0.7534 (p0) REVERT: t 6 ARG cc_start: 0.7922 (tpt170) cc_final: 0.7282 (mpt180) REVERT: t 28 ASN cc_start: 0.8683 (t0) cc_final: 0.8088 (t0) REVERT: t 32 LEU cc_start: 0.8363 (mm) cc_final: 0.7768 (pt) REVERT: t 42 GLU cc_start: 0.8463 (mt-10) cc_final: 0.7960 (tt0) REVERT: t 56 GLU cc_start: 0.8264 (mm-30) cc_final: 0.7798 (mm-30) REVERT: t 87 LEU cc_start: 0.9043 (mt) cc_final: 0.8285 (mt) REVERT: u 26 ASN cc_start: 0.7944 (p0) cc_final: 0.7674 (p0) REVERT: u 32 LYS cc_start: 0.8904 (mttt) cc_final: 0.8425 (mtmm) REVERT: v 53 LYS cc_start: 0.8798 (mttt) cc_final: 0.8530 (mttp) REVERT: v 57 TYR cc_start: 0.7122 (m-80) cc_final: 0.6839 (m-80) REVERT: v 91 PHE cc_start: 0.7981 (m-80) cc_final: 0.7201 (m-10) REVERT: w 10 ARG cc_start: 0.8820 (mtm-85) cc_final: 0.7813 (mtm-85) REVERT: w 47 VAL cc_start: 0.8503 (m) cc_final: 0.7988 (m) REVERT: w 64 LYS cc_start: 0.8755 (tptm) cc_final: 0.8439 (tppp) REVERT: w 66 GLU cc_start: 0.8659 (mm-30) cc_final: 0.7967 (mm-30) REVERT: x 59 ASP cc_start: 0.9218 (m-30) cc_final: 0.8876 (m-30) REVERT: x 69 GLU cc_start: 0.8937 (tm-30) cc_final: 0.7929 (tm-30) REVERT: x 70 LEU cc_start: 0.9268 (mt) cc_final: 0.8737 (mt) REVERT: y 5 GLU cc_start: 0.8753 (mt-10) cc_final: 0.8180 (mt-10) REVERT: y 8 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8787 (mp0) REVERT: y 17 GLU cc_start: 0.9298 (tt0) cc_final: 0.9032 (tt0) REVERT: y 42 LEU cc_start: 0.8934 (mt) cc_final: 0.8000 (mt) REVERT: y 44 LYS cc_start: 0.9071 (tttp) cc_final: 0.8625 (tptp) REVERT: y 47 ARG cc_start: 0.8113 (ttp-110) cc_final: 0.7782 (mtp-110) REVERT: y 58 ASN cc_start: 0.8867 (t0) cc_final: 0.8330 (t0) REVERT: z 8 GLN cc_start: 0.8574 (tt0) cc_final: 0.8311 (tt0) REVERT: z 30 ARG cc_start: 0.8896 (ptt90) cc_final: 0.8291 (ptt90) REVERT: z 31 ILE cc_start: 0.9054 (mt) cc_final: 0.8545 (mm) REVERT: z 44 ARG cc_start: 0.8961 (mmm160) cc_final: 0.8673 (tpp-160) REVERT: B 37 HIS cc_start: 0.8668 (p90) cc_final: 0.7990 (p90) REVERT: B 38 LEU cc_start: 0.9157 (mt) cc_final: 0.8937 (mp) REVERT: D 1 MET cc_start: 0.8546 (ptm) cc_final: 0.8232 (ppp) REVERT: D 4 THR cc_start: 0.8230 (p) cc_final: 0.7918 (t) REVERT: D 5 PHE cc_start: 0.8604 (t80) cc_final: 0.8358 (t80) REVERT: E 6 VAL cc_start: 0.9418 (t) cc_final: 0.9062 (p) REVERT: E 29 ARG cc_start: 0.8776 (mmt180) cc_final: 0.8478 (mmm160) REVERT: E 34 LYS cc_start: 0.8030 (mmmt) cc_final: 0.7270 (ptmm) REVERT: G 18 GLN cc_start: 0.8704 (mt0) cc_final: 0.8220 (tp40) REVERT: G 67 LEU cc_start: 0.8488 (tp) cc_final: 0.8139 (tp) REVERT: G 77 GLU cc_start: 0.8676 (tp30) cc_final: 0.8432 (tp30) REVERT: G 90 PHE cc_start: 0.8512 (p90) cc_final: 0.8007 (p90) REVERT: G 91 VAL cc_start: 0.9338 (p) cc_final: 0.9081 (m) REVERT: G 92 ASN cc_start: 0.8510 (p0) cc_final: 0.7954 (p0) REVERT: G 95 TRP cc_start: 0.8180 (t-100) cc_final: 0.7604 (t-100) REVERT: G 101 THR cc_start: 0.8796 (p) cc_final: 0.8580 (p) REVERT: G 108 GLN cc_start: 0.8977 (mp10) cc_final: 0.8646 (mp10) REVERT: G 112 ARG cc_start: 0.9144 (tpt90) cc_final: 0.8331 (tpp-160) REVERT: G 115 ASP cc_start: 0.8871 (m-30) cc_final: 0.8446 (m-30) REVERT: G 116 LEU cc_start: 0.9293 (mt) cc_final: 0.9052 (mt) REVERT: G 136 ARG cc_start: 0.9092 (mtm180) cc_final: 0.8600 (mtm110) REVERT: G 150 ILE cc_start: 0.8905 (pt) cc_final: 0.8681 (pt) REVERT: G 153 MET cc_start: 0.7269 (mtp) cc_final: 0.7003 (mtp) REVERT: G 167 HIS cc_start: 0.8466 (t70) cc_final: 0.8133 (t-90) REVERT: G 169 HIS cc_start: 0.9016 (p-80) cc_final: 0.8517 (p-80) REVERT: G 178 LEU cc_start: 0.9248 (tt) cc_final: 0.9045 (tt) REVERT: G 185 ILE cc_start: 0.8144 (mm) cc_final: 0.7590 (tt) REVERT: G 187 ASP cc_start: 0.6396 (OUTLIER) cc_final: 0.6159 (m-30) REVERT: H 57 GLU cc_start: 0.7797 (pm20) cc_final: 0.7388 (pm20) REVERT: H 104 GLU cc_start: 0.7887 (pt0) cc_final: 0.7090 (pp20) REVERT: H 131 ARG cc_start: 0.8742 (tpt170) cc_final: 0.8097 (tpp80) REVERT: H 163 ARG cc_start: 0.7892 (ptt180) cc_final: 0.7235 (ptt90) REVERT: H 183 TYR cc_start: 0.8163 (t80) cc_final: 0.7591 (t80) REVERT: H 187 GLU cc_start: 0.7238 (pt0) cc_final: 0.6404 (pt0) REVERT: H 201 ILE cc_start: 0.8905 (mt) cc_final: 0.8564 (tt) REVERT: I 9 LYS cc_start: 0.7787 (mmmt) cc_final: 0.7413 (mmtt) REVERT: I 81 LEU cc_start: 0.8510 (tp) cc_final: 0.8147 (tp) REVERT: I 85 THR cc_start: 0.7231 (m) cc_final: 0.6964 (t) REVERT: I 93 LEU cc_start: 0.8953 (mm) cc_final: 0.8735 (mm) REVERT: I 104 MET cc_start: 0.5606 (tpt) cc_final: 0.5049 (tpp) REVERT: I 201 GLU cc_start: 0.8545 (tp30) cc_final: 0.8255 (tp30) REVERT: J 9 GLU cc_start: 0.7123 (pm20) cc_final: 0.6043 (tp30) REVERT: J 11 GLN cc_start: 0.9058 (tp-100) cc_final: 0.8788 (tp-100) REVERT: J 19 ARG cc_start: 0.8115 (ptm-80) cc_final: 0.6456 (mtt180) REVERT: J 42 ASN cc_start: 0.8896 (m110) cc_final: 0.8420 (m-40) REVERT: J 81 GLN cc_start: 0.8572 (mm-40) cc_final: 0.7226 (mp10) REVERT: J 96 GLN cc_start: 0.9071 (tt0) cc_final: 0.8426 (mt0) REVERT: K 4 TYR cc_start: 0.7328 (m-80) cc_final: 0.6984 (m-10) REVERT: K 90 MET cc_start: 0.7812 (mtt) cc_final: 0.7259 (mtt) REVERT: L 27 ASN cc_start: 0.8893 (m-40) cc_final: 0.8301 (m-40) REVERT: L 35 LYS cc_start: 0.8191 (ttmt) cc_final: 0.7975 (ttmt) REVERT: L 49 LEU cc_start: 0.8925 (tp) cc_final: 0.8694 (tp) REVERT: L 77 ARG cc_start: 0.7811 (ttt180) cc_final: 0.7514 (ttt180) REVERT: L 96 ASN cc_start: 0.8707 (p0) cc_final: 0.7193 (p0) REVERT: L 117 LEU cc_start: 0.8582 (tp) cc_final: 0.8335 (tp) REVERT: L 139 ASP cc_start: 0.8849 (m-30) cc_final: 0.8576 (m-30) REVERT: L 141 HIS cc_start: 0.8756 (m90) cc_final: 0.8497 (m-70) REVERT: L 147 ASN cc_start: 0.8240 (t0) cc_final: 0.7915 (t0) REVERT: L 150 PHE cc_start: 0.6320 (m-80) cc_final: 0.6093 (m-10) REVERT: M 4 ASP cc_start: 0.8936 (t70) cc_final: 0.8695 (t0) REVERT: M 9 MET cc_start: 0.8764 (ttt) cc_final: 0.8055 (tpt) REVERT: M 13 ILE cc_start: 0.8811 (mt) cc_final: 0.8537 (mt) REVERT: M 26 MET cc_start: 0.7855 (ptp) cc_final: 0.6533 (ptp) REVERT: M 42 GLU cc_start: 0.8161 (tp30) cc_final: 0.7815 (tp30) REVERT: M 55 LYS cc_start: 0.8656 (mtpt) cc_final: 0.8449 (mttt) REVERT: M 88 LYS cc_start: 0.8835 (tmtt) cc_final: 0.8022 (ptpp) REVERT: M 126 CYS cc_start: 0.8156 (OUTLIER) cc_final: 0.7764 (m) REVERT: N 20 ILE cc_start: 0.8382 (tt) cc_final: 0.7947 (tp) REVERT: N 49 GLN cc_start: 0.9401 (mt0) cc_final: 0.8950 (mt0) REVERT: N 60 LEU cc_start: 0.7989 (mt) cc_final: 0.7709 (mt) REVERT: N 123 ARG cc_start: 0.8345 (mmt90) cc_final: 0.7920 (mtp85) REVERT: N 128 LYS cc_start: 0.8762 (mtmt) cc_final: 0.8561 (mtmt) REVERT: O 52 LEU cc_start: 0.7036 (tp) cc_final: 0.6785 (tp) REVERT: O 65 TYR cc_start: 0.9252 (m-80) cc_final: 0.8950 (m-80) REVERT: P 67 GLU cc_start: 0.9365 (mt-10) cc_final: 0.9002 (mt-10) REVERT: P 76 TYR cc_start: 0.7689 (m-80) cc_final: 0.7288 (m-80) REVERT: P 80 ASN cc_start: 0.8144 (p0) cc_final: 0.7603 (p0) REVERT: P 113 THR cc_start: 0.9117 (p) cc_final: 0.8861 (p) REVERT: Q 4 ASN cc_start: 0.8721 (t0) cc_final: 0.8435 (t0) REVERT: Q 13 ARG cc_start: 0.6937 (tmm160) cc_final: 0.6699 (mmm160) REVERT: Q 14 LYS cc_start: 0.7860 (mtmm) cc_final: 0.6395 (mtmm) REVERT: Q 60 PHE cc_start: 0.7512 (m-80) cc_final: 0.7260 (m-80) REVERT: Q 65 TYR cc_start: 0.7761 (t80) cc_final: 0.7521 (t80) REVERT: R 6 ILE cc_start: 0.7728 (mm) cc_final: 0.7153 (mm) REVERT: R 7 ASN cc_start: 0.6912 (t0) cc_final: 0.6577 (p0) REVERT: R 82 LEU cc_start: 0.8780 (tp) cc_final: 0.8365 (mt) REVERT: R 97 ARG cc_start: 0.7291 (mmt90) cc_final: 0.6778 (mmm-85) REVERT: S 2 LYS cc_start: 0.9315 (tttt) cc_final: 0.9075 (ttmt) REVERT: S 15 LEU cc_start: 0.8580 (tp) cc_final: 0.8297 (tp) REVERT: S 25 GLU cc_start: 0.8887 (pp20) cc_final: 0.8647 (pp20) REVERT: S 46 LYS cc_start: 0.8498 (tptm) cc_final: 0.8288 (tptm) REVERT: S 78 LEU cc_start: 0.9153 (tp) cc_final: 0.8625 (tp) REVERT: S 82 LYS cc_start: 0.8674 (mmmt) cc_final: 0.7963 (mmmm) REVERT: S 85 GLU cc_start: 0.9107 (tm-30) cc_final: 0.8791 (tm-30) REVERT: S 88 MET cc_start: 0.6691 (ppp) cc_final: 0.6323 (ppp) REVERT: T 39 GLN cc_start: 0.7751 (mm-40) cc_final: 0.7485 (mm-40) REVERT: T 47 LYS cc_start: 0.7387 (mmtm) cc_final: 0.7092 (tptt) REVERT: T 53 ARG cc_start: 0.8772 (ttt-90) cc_final: 0.8443 (ttt-90) REVERT: T 57 ARG cc_start: 0.8347 (ttp80) cc_final: 0.7933 (ttp80) REVERT: T 61 GLN cc_start: 0.9154 (tp40) cc_final: 0.8760 (tp40) REVERT: T 63 ARG cc_start: 0.8580 (tpt-90) cc_final: 0.8059 (tpp80) REVERT: T 72 LYS cc_start: 0.9195 (tptp) cc_final: 0.8878 (tppp) REVERT: U 1 MET cc_start: 0.8428 (tmm) cc_final: 0.7173 (tmm) REVERT: U 9 HIS cc_start: 0.7264 (m90) cc_final: 0.6475 (m90) REVERT: U 31 ARG cc_start: 0.8025 (ttp-170) cc_final: 0.7716 (ttp-170) REVERT: U 38 PHE cc_start: 0.8471 (p90) cc_final: 0.8113 (p90) REVERT: U 77 GLU cc_start: 0.8874 (mt-10) cc_final: 0.8205 (mt-10) REVERT: U 79 ASN cc_start: 0.8587 (m110) cc_final: 0.7879 (t0) REVERT: V 14 ASP cc_start: 0.7594 (t70) cc_final: 0.6838 (t0) REVERT: V 62 GLU cc_start: 0.7599 (tp30) cc_final: 0.6945 (tm-30) REVERT: V 64 ARG cc_start: 0.8048 (ttp-110) cc_final: 0.7732 (mtm-85) REVERT: W 37 LYS cc_start: 0.8045 (mmtm) cc_final: 0.7640 (mmtm) REVERT: W 52 ARG cc_start: 0.8467 (mtm-85) cc_final: 0.8259 (mtm110) REVERT: W 60 ARG cc_start: 0.9038 (mtt180) cc_final: 0.8253 (mtt180) REVERT: X 9 PHE cc_start: 0.7527 (t80) cc_final: 0.7282 (t80) REVERT: X 11 ASP cc_start: 0.8027 (t0) cc_final: 0.7686 (t0) REVERT: X 20 LYS cc_start: 0.9472 (mttm) cc_final: 0.9089 (mttm) REVERT: X 47 THR cc_start: 0.7990 (p) cc_final: 0.7719 (p) REVERT: X 68 HIS cc_start: 0.7152 (m90) cc_final: 0.6167 (m170) REVERT: Y 15 LYS cc_start: 0.8699 (ptmm) cc_final: 0.8136 (ptmm) REVERT: Y 52 GLU cc_start: 0.8784 (tp30) cc_final: 0.8544 (tp30) REVERT: Y 53 MET cc_start: 0.9237 (ppp) cc_final: 0.8846 (ppp) REVERT: Y 54 GLN cc_start: 0.8481 (tt0) cc_final: 0.7555 (tp-100) REVERT: Y 68 LYS cc_start: 0.8945 (tttm) cc_final: 0.8728 (ttpt) REVERT: a 8 MET cc_start: 0.7210 (ptp) cc_final: 0.7008 (mpp) outliers start: 20 outliers final: 7 residues processed: 2272 average time/residue: 1.4374 time to fit residues: 5478.9218 Evaluate side-chains 1771 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1762 time to evaluate : 6.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain h residue 76 PHE Chi-restraints excluded: chain j residue 141 ASP Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain G residue 187 ASP Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain M residue 126 CYS Chi-restraints excluded: chain U residue 36 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 892 optimal weight: 10.0000 chunk 801 optimal weight: 10.0000 chunk 444 optimal weight: 20.0000 chunk 273 optimal weight: 0.1980 chunk 540 optimal weight: 8.9990 chunk 428 optimal weight: 5.9990 chunk 828 optimal weight: 10.0000 chunk 320 optimal weight: 8.9990 chunk 503 optimal weight: 10.0000 chunk 616 optimal weight: 10.0000 chunk 959 optimal weight: 10.0000 overall best weight: 6.8390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 59 GLN b 89 ASN ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 164 GLN d 41 GLN d 115 GLN ** d 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 4 HIS e 51 ASN f 37 ASN f 63 GLN g 11 ASN g 145 ASN h 88 HIS h 103 ASN k 29 HIS m 13 HIS n 23 ASN p 11 GLN p 14 GLN ** p 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 51 ASN q 19 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 73 ASN v 49 ASN v 51 GLN ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 8 ASN w 53 HIS x 15 ASN x 22 ASN ** x 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 15 ASN ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 4 GLN D 29 GLN E 27 ASN G 38 HIS ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 167 HIS G 177 ASN H 139 ASN H 189 HIS I 58 GLN I 115 GLN I 139 ASN I 151 GLN ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 HIS J 42 ASN J 81 GLN J 88 HIS ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 145 ASN ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 36 GLN O 20 GLN ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 118 ASN ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 ASN Q 95 HIS Q 111 GLN ** R 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 3 GLN S 59 GLN S 70 HIS T 27 GLN ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 26 ASN U 29 ASN U 63 GLN V 30 HIS Y 12 GLN ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 58 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8109 moved from start: 0.2654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.126 163217 Z= 0.354 Angle : 0.774 13.941 244200 Z= 0.397 Chirality : 0.041 0.330 31236 Planarity : 0.006 0.064 13083 Dihedral : 22.870 179.789 81780 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 20.34 Ramachandran Plot: Outliers : 0.25 % Allowed : 9.22 % Favored : 90.52 % Rotamer: Outliers : 5.52 % Allowed : 18.54 % Favored : 75.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.38 (0.10), residues: 5919 helix: -1.57 (0.11), residues: 1865 sheet: -2.41 (0.15), residues: 1004 loop : -2.64 (0.10), residues: 3050 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.003 TRP I 169 HIS 0.016 0.002 HIS d 165 PHE 0.032 0.003 PHE g 46 TYR 0.021 0.002 TYR H 167 ARG 0.056 0.001 ARG H 106 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2164 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 1893 time to evaluate : 6.541 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: b 131 MET cc_start: 0.8909 (mpp) cc_final: 0.8617 (mpp) REVERT: b 160 TYR cc_start: 0.8813 (p90) cc_final: 0.8601 (p90) REVERT: b 202 ARG cc_start: 0.8869 (ttm170) cc_final: 0.8480 (ttp80) REVERT: c 39 ASP cc_start: 0.8376 (p0) cc_final: 0.8070 (p0) REVERT: c 84 LEU cc_start: 0.8952 (mp) cc_final: 0.8726 (mp) REVERT: c 149 ASN cc_start: 0.7832 (t0) cc_final: 0.7527 (t0) REVERT: c 187 LEU cc_start: 0.9041 (tp) cc_final: 0.8825 (tp) REVERT: d 7 ASP cc_start: 0.7346 (t0) cc_final: 0.6947 (t0) REVERT: d 9 GLN cc_start: 0.7677 (tm-30) cc_final: 0.7204 (mp10) REVERT: d 16 GLU cc_start: 0.8902 (tt0) cc_final: 0.8517 (tp30) REVERT: d 46 GLN cc_start: 0.8766 (mp10) cc_final: 0.8277 (mt0) REVERT: d 111 GLU cc_start: 0.8667 (tp30) cc_final: 0.7956 (tp30) REVERT: d 152 GLU cc_start: 0.8267 (pp20) cc_final: 0.7774 (pm20) REVERT: d 183 PHE cc_start: 0.8556 (m-80) cc_final: 0.7734 (m-80) REVERT: d 185 LYS cc_start: 0.6973 (mmtp) cc_final: 0.6519 (mmtt) REVERT: d 191 ASP cc_start: 0.8855 (t70) cc_final: 0.8480 (t0) REVERT: d 195 GLN cc_start: 0.8491 (mt0) cc_final: 0.8182 (mt0) REVERT: e 6 TYR cc_start: 0.8745 (t80) cc_final: 0.8471 (t80) REVERT: e 10 GLU cc_start: 0.9198 (mp0) cc_final: 0.8678 (mp0) REVERT: e 18 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8681 (mm-30) REVERT: e 21 TYR cc_start: 0.8634 (m-80) cc_final: 0.8290 (m-80) REVERT: e 31 GLU cc_start: 0.7919 (tt0) cc_final: 0.7594 (tt0) REVERT: e 33 ILE cc_start: 0.9091 (mt) cc_final: 0.8720 (mt) REVERT: e 87 LYS cc_start: 0.8130 (tttp) cc_final: 0.7689 (tttp) REVERT: e 99 PHE cc_start: 0.8959 (t80) cc_final: 0.8559 (t80) REVERT: e 121 PHE cc_start: 0.7928 (m-80) cc_final: 0.7632 (m-10) REVERT: e 163 GLU cc_start: 0.8468 (mm-30) cc_final: 0.8234 (mm-30) REVERT: f 59 ASP cc_start: 0.8240 (t70) cc_final: 0.7610 (t0) REVERT: f 82 PHE cc_start: 0.7260 (m-80) cc_final: 0.6653 (m-80) REVERT: f 93 TYR cc_start: 0.8237 (m-10) cc_final: 0.7707 (m-80) REVERT: f 94 ARG cc_start: 0.8120 (mmt-90) cc_final: 0.7357 (ttp-170) REVERT: f 142 GLN cc_start: 0.8355 (tp40) cc_final: 0.7987 (mm110) REVERT: f 151 ARG cc_start: 0.8237 (tpp-160) cc_final: 0.7812 (mmt90) REVERT: g 7 ASP cc_start: 0.8627 (t70) cc_final: 0.8288 (p0) REVERT: g 46 PHE cc_start: 0.9366 (m-80) cc_final: 0.8926 (m-80) REVERT: g 90 LEU cc_start: 0.7915 (tp) cc_final: 0.7239 (mt) REVERT: g 122 LEU cc_start: 0.7560 (OUTLIER) cc_final: 0.7299 (mt) REVERT: h 1 MET cc_start: 0.2209 (pmm) cc_final: -0.0826 (ptm) REVERT: h 38 MET cc_start: 0.6654 (mmt) cc_final: 0.6426 (mmt) REVERT: h 52 MET cc_start: -0.0412 (mmm) cc_final: -0.2446 (tpt) REVERT: j 135 GLN cc_start: 0.8070 (mp10) cc_final: 0.7817 (mp10) REVERT: j 138 GLN cc_start: 0.8794 (pt0) cc_final: 0.8246 (pm20) REVERT: j 140 LEU cc_start: 0.7909 (tp) cc_final: 0.7644 (tp) REVERT: k 44 LYS cc_start: 0.8995 (mmtt) cc_final: 0.8773 (mmmt) REVERT: k 87 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8220 (mt) REVERT: k 93 GLN cc_start: 0.8669 (mp10) cc_final: 0.8408 (mp10) REVERT: l 38 GLN cc_start: 0.8372 (tm-30) cc_final: 0.7829 (tm-30) REVERT: l 58 TYR cc_start: 0.8210 (p90) cc_final: 0.7634 (p90) REVERT: m 18 ARG cc_start: 0.8449 (mtp-110) cc_final: 0.8058 (ttt90) REVERT: m 55 ARG cc_start: 0.7729 (mmm160) cc_final: 0.7381 (tpp80) REVERT: m 73 ILE cc_start: 0.9168 (OUTLIER) cc_final: 0.8856 (tp) REVERT: m 90 GLU cc_start: 0.6086 (mp0) cc_final: 0.5081 (mp0) REVERT: m 104 GLU cc_start: 0.8082 (mt-10) cc_final: 0.7656 (mt-10) REVERT: n 13 ASN cc_start: 0.8925 (p0) cc_final: 0.8632 (p0) REVERT: n 27 SER cc_start: 0.8999 (m) cc_final: 0.8788 (p) REVERT: n 40 LYS cc_start: 0.9078 (mttt) cc_final: 0.8853 (mttt) REVERT: n 73 ASN cc_start: 0.9360 (m-40) cc_final: 0.8902 (m-40) REVERT: n 74 GLU cc_start: 0.8911 (tt0) cc_final: 0.8672 (tp30) REVERT: n 96 ARG cc_start: 0.8183 (ttm170) cc_final: 0.7330 (ttp-170) REVERT: o 52 SER cc_start: 0.7676 (m) cc_final: 0.7275 (p) REVERT: o 58 ILE cc_start: 0.9017 (mm) cc_final: 0.8727 (tp) REVERT: o 94 ARG cc_start: 0.8625 (mtm110) cc_final: 0.8199 (mtm110) REVERT: o 98 GLN cc_start: 0.8617 (tp-100) cc_final: 0.7774 (tm-30) REVERT: p 2 ASN cc_start: 0.7722 (m-40) cc_final: 0.7078 (p0) REVERT: p 10 GLU cc_start: 0.8888 (pt0) cc_final: 0.8358 (pp20) REVERT: p 12 MET cc_start: 0.8158 (mtm) cc_final: 0.7644 (mtm) REVERT: p 28 LYS cc_start: 0.8757 (mttt) cc_final: 0.8339 (mmtp) REVERT: p 88 ARG cc_start: 0.7396 (mtm-85) cc_final: 0.6744 (mtp-110) REVERT: q 29 ARG cc_start: 0.8502 (mtt90) cc_final: 0.8266 (mtt180) REVERT: q 60 TRP cc_start: 0.8421 (m-10) cc_final: 0.7771 (m-90) REVERT: q 100 PHE cc_start: 0.7984 (m-80) cc_final: 0.7499 (m-10) REVERT: q 105 PHE cc_start: 0.9324 (t80) cc_final: 0.8826 (t80) REVERT: r 60 LYS cc_start: 0.8203 (mttp) cc_final: 0.7817 (ptmm) REVERT: r 97 LYS cc_start: 0.8925 (tttt) cc_final: 0.8586 (tttm) REVERT: s 1 MET cc_start: 0.5355 (mmt) cc_final: 0.4757 (mmt) REVERT: s 18 ARG cc_start: 0.8704 (mtm-85) cc_final: 0.7879 (mtt-85) REVERT: s 66 ILE cc_start: 0.8789 (mp) cc_final: 0.8528 (tt) REVERT: s 76 VAL cc_start: 0.9432 (t) cc_final: 0.9220 (p) REVERT: s 77 ASP cc_start: 0.8302 (p0) cc_final: 0.7910 (p0) REVERT: s 109 ASP cc_start: 0.7988 (p0) cc_final: 0.7593 (p0) REVERT: t 6 ARG cc_start: 0.7845 (tpt170) cc_final: 0.7068 (mpt180) REVERT: t 50 LEU cc_start: 0.8606 (mp) cc_final: 0.8402 (mp) REVERT: t 56 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7833 (mm-30) REVERT: t 87 LEU cc_start: 0.9199 (mt) cc_final: 0.8530 (mt) REVERT: u 6 ARG cc_start: 0.8860 (ttp-170) cc_final: 0.8617 (ttp-170) REVERT: u 32 LYS cc_start: 0.9073 (mttt) cc_final: 0.8675 (mtmm) REVERT: v 53 LYS cc_start: 0.8759 (mttt) cc_final: 0.8520 (mttp) REVERT: v 57 TYR cc_start: 0.7170 (m-80) cc_final: 0.6802 (m-80) REVERT: v 71 LYS cc_start: 0.8102 (mtpp) cc_final: 0.7772 (mmmm) REVERT: v 82 TYR cc_start: 0.8114 (p90) cc_final: 0.7578 (p90) REVERT: v 91 PHE cc_start: 0.8079 (m-80) cc_final: 0.7839 (m-80) REVERT: w 10 ARG cc_start: 0.8887 (mtm-85) cc_final: 0.8540 (mtm-85) REVERT: w 66 GLU cc_start: 0.8480 (mm-30) cc_final: 0.8113 (mp0) REVERT: x 53 LYS cc_start: 0.9006 (ttmm) cc_final: 0.8774 (ttpp) REVERT: x 59 ASP cc_start: 0.9227 (m-30) cc_final: 0.9015 (m-30) REVERT: x 69 GLU cc_start: 0.8507 (tm-30) cc_final: 0.8301 (tp30) REVERT: y 1 MET cc_start: 0.8306 (tpp) cc_final: 0.7972 (tpp) REVERT: y 5 GLU cc_start: 0.8785 (mt-10) cc_final: 0.8240 (mt-10) REVERT: y 13 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7539 (mm-30) REVERT: y 20 ASN cc_start: 0.9122 (m-40) cc_final: 0.8886 (m-40) REVERT: y 25 GLN cc_start: 0.8599 (tm-30) cc_final: 0.8051 (tp40) REVERT: y 44 LYS cc_start: 0.8985 (tttp) cc_final: 0.8442 (tptp) REVERT: y 47 ARG cc_start: 0.8205 (ttp-110) cc_final: 0.7957 (mtp-110) REVERT: y 48 ARG cc_start: 0.8161 (mmt90) cc_final: 0.7822 (mmt90) REVERT: z 30 ARG cc_start: 0.9013 (ptt90) cc_final: 0.8508 (ptt90) REVERT: z 46 MET cc_start: 0.9185 (mmt) cc_final: 0.8975 (mmt) REVERT: B 37 HIS cc_start: 0.8492 (p90) cc_final: 0.7679 (p90) REVERT: D 1 MET cc_start: 0.8827 (ptm) cc_final: 0.8486 (ppp) REVERT: D 4 THR cc_start: 0.8352 (p) cc_final: 0.7911 (t) REVERT: D 5 PHE cc_start: 0.8549 (t80) cc_final: 0.8349 (t80) REVERT: D 6 GLN cc_start: 0.8510 (mm-40) cc_final: 0.8154 (mm110) REVERT: D 19 ARG cc_start: 0.8816 (mmm-85) cc_final: 0.8184 (mmm-85) REVERT: E 34 LYS cc_start: 0.8175 (mmmt) cc_final: 0.7494 (ptmm) REVERT: G 18 GLN cc_start: 0.8576 (mt0) cc_final: 0.8165 (tp-100) REVERT: G 67 LEU cc_start: 0.8159 (tp) cc_final: 0.7565 (tp) REVERT: G 90 PHE cc_start: 0.8455 (p90) cc_final: 0.8013 (p90) REVERT: G 108 GLN cc_start: 0.8989 (mp10) cc_final: 0.8772 (mp10) REVERT: G 112 ARG cc_start: 0.9246 (tpt90) cc_final: 0.8389 (tpp-160) REVERT: G 115 ASP cc_start: 0.8943 (m-30) cc_final: 0.8676 (m-30) REVERT: G 116 LEU cc_start: 0.9181 (mt) cc_final: 0.8859 (mt) REVERT: G 136 ARG cc_start: 0.9094 (mtm180) cc_final: 0.8542 (ttp-170) REVERT: G 167 HIS cc_start: 0.8466 (t-90) cc_final: 0.7992 (t-90) REVERT: G 169 HIS cc_start: 0.9052 (p-80) cc_final: 0.8406 (p-80) REVERT: G 185 ILE cc_start: 0.7838 (mm) cc_final: 0.7254 (tt) REVERT: G 212 TYR cc_start: 0.7342 (m-80) cc_final: 0.6949 (m-10) REVERT: G 213 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8725 (pp) REVERT: H 2 GLN cc_start: 0.8516 (pm20) cc_final: 0.8275 (pm20) REVERT: H 68 HIS cc_start: 0.8604 (m170) cc_final: 0.8184 (m170) REVERT: H 85 LYS cc_start: 0.9345 (tttm) cc_final: 0.8991 (ptmm) REVERT: H 131 ARG cc_start: 0.8704 (tpt170) cc_final: 0.8080 (tpp80) REVERT: H 163 ARG cc_start: 0.7628 (ptt180) cc_final: 0.7248 (ptt180) REVERT: H 183 TYR cc_start: 0.7871 (t80) cc_final: 0.7208 (t80) REVERT: H 187 GLU cc_start: 0.7103 (pt0) cc_final: 0.6626 (pt0) REVERT: H 202 PHE cc_start: 0.8378 (t80) cc_final: 0.8122 (t80) REVERT: I 14 GLU cc_start: 0.8028 (mp0) cc_final: 0.7799 (pp20) REVERT: I 35 GLN cc_start: 0.5877 (OUTLIER) cc_final: 0.5429 (pm20) REVERT: I 64 TYR cc_start: 0.7245 (m-80) cc_final: 0.6569 (m-80) REVERT: I 93 LEU cc_start: 0.8692 (mm) cc_final: 0.8471 (mm) REVERT: I 98 ASP cc_start: 0.8229 (p0) cc_final: 0.6709 (p0) REVERT: I 104 MET cc_start: 0.5626 (tpt) cc_final: 0.4372 (tpp) REVERT: J 11 GLN cc_start: 0.8873 (tp-100) cc_final: 0.8462 (tp-100) REVERT: J 12 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7796 (mt-10) REVERT: J 19 ARG cc_start: 0.8121 (ptm-80) cc_final: 0.6618 (mtt180) REVERT: J 69 ASN cc_start: 0.9159 (m-40) cc_final: 0.8950 (m-40) REVERT: J 81 GLN cc_start: 0.8731 (OUTLIER) cc_final: 0.7276 (mp10) REVERT: K 90 MET cc_start: 0.9051 (mtt) cc_final: 0.8596 (mtt) REVERT: L 25 PHE cc_start: 0.9294 (t80) cc_final: 0.9086 (t80) REVERT: L 27 ASN cc_start: 0.9377 (m-40) cc_final: 0.9056 (m-40) REVERT: L 35 LYS cc_start: 0.8040 (ttmt) cc_final: 0.7837 (tmmt) REVERT: L 77 ARG cc_start: 0.8012 (ttt180) cc_final: 0.7461 (ttt180) REVERT: L 139 ASP cc_start: 0.8792 (m-30) cc_final: 0.8503 (m-30) REVERT: L 143 MET cc_start: 0.9001 (mmm) cc_final: 0.8601 (mmm) REVERT: L 147 ASN cc_start: 0.8468 (t0) cc_final: 0.8159 (t0) REVERT: M 4 ASP cc_start: 0.8661 (t70) cc_final: 0.8053 (t0) REVERT: M 9 MET cc_start: 0.8866 (ttt) cc_final: 0.8111 (tpt) REVERT: M 13 ILE cc_start: 0.8582 (mt) cc_final: 0.8264 (mt) REVERT: M 26 MET cc_start: 0.7677 (ptp) cc_final: 0.6439 (ptp) REVERT: M 42 GLU cc_start: 0.8444 (tp30) cc_final: 0.8124 (tp30) REVERT: M 88 LYS cc_start: 0.8945 (tmtt) cc_final: 0.8333 (ptpp) REVERT: M 112 ASP cc_start: 0.8865 (p0) cc_final: 0.8441 (p0) REVERT: M 113 ARG cc_start: 0.8463 (tmm-80) cc_final: 0.7874 (ttp-170) REVERT: N 45 MET cc_start: 0.8463 (ptp) cc_final: 0.8165 (ptp) REVERT: N 60 LEU cc_start: 0.8058 (mt) cc_final: 0.7706 (mt) REVERT: N 123 ARG cc_start: 0.8427 (mmt90) cc_final: 0.7920 (mtp85) REVERT: N 128 LYS cc_start: 0.8726 (mtmt) cc_final: 0.8511 (mtmt) REVERT: O 9 ARG cc_start: 0.8176 (ttp80) cc_final: 0.6741 (ttp-170) REVERT: O 72 ARG cc_start: 0.6557 (tpp80) cc_final: 0.6036 (tpp-160) REVERT: P 52 ARG cc_start: 0.8572 (tpp80) cc_final: 0.8282 (tpp80) REVERT: P 56 LYS cc_start: 0.8893 (ttmt) cc_final: 0.8437 (ttmt) REVERT: P 63 GLN cc_start: 0.8923 (tt0) cc_final: 0.8676 (tt0) REVERT: P 67 GLU cc_start: 0.9401 (mt-10) cc_final: 0.9095 (mt-10) REVERT: P 80 ASN cc_start: 0.7984 (p0) cc_final: 0.7592 (p0) REVERT: Q 4 ASN cc_start: 0.8751 (t0) cc_final: 0.8275 (t0) REVERT: Q 43 LYS cc_start: 0.8619 (ttpt) cc_final: 0.7610 (tptm) REVERT: Q 60 PHE cc_start: 0.7599 (m-80) cc_final: 0.7348 (m-80) REVERT: Q 65 TYR cc_start: 0.7599 (t80) cc_final: 0.7066 (t80) REVERT: Q 107 LYS cc_start: 0.7952 (mptt) cc_final: 0.7574 (mmtm) REVERT: Q 115 LYS cc_start: 0.9252 (mptt) cc_final: 0.9001 (mmtm) REVERT: R 85 TYR cc_start: 0.8184 (t80) cc_final: 0.7524 (t80) REVERT: R 89 ARG cc_start: 0.8499 (mmp80) cc_final: 0.7677 (tpp80) REVERT: R 94 LEU cc_start: 0.8408 (mm) cc_final: 0.8122 (mm) REVERT: R 109 LYS cc_start: 0.9047 (ttpp) cc_final: 0.8834 (ttpt) REVERT: S 2 LYS cc_start: 0.9122 (tttt) cc_final: 0.8832 (ttmt) REVERT: S 38 GLU cc_start: 0.8624 (mm-30) cc_final: 0.8340 (mm-30) REVERT: S 39 ASP cc_start: 0.9001 (t0) cc_final: 0.8723 (t0) REVERT: S 78 LEU cc_start: 0.8714 (tp) cc_final: 0.8265 (tp) REVERT: S 82 LYS cc_start: 0.8760 (mmmt) cc_final: 0.8150 (mmmm) REVERT: S 89 ARG cc_start: 0.7645 (ttm110) cc_final: 0.7386 (ttm110) REVERT: T 2 LEU cc_start: 0.7047 (mt) cc_final: 0.6718 (mt) REVERT: T 34 GLN cc_start: 0.8250 (tp-100) cc_final: 0.7998 (tp-100) REVERT: T 47 LYS cc_start: 0.7882 (mmtm) cc_final: 0.7648 (tptt) REVERT: T 72 LYS cc_start: 0.9166 (tptp) cc_final: 0.8929 (tppp) REVERT: U 9 HIS cc_start: 0.7639 (m90) cc_final: 0.6828 (m90) REVERT: U 28 ARG cc_start: 0.7880 (tmm-80) cc_final: 0.7330 (tmm-80) REVERT: U 31 ARG cc_start: 0.8129 (ttp-170) cc_final: 0.7874 (ttp-170) REVERT: U 38 PHE cc_start: 0.8547 (p90) cc_final: 0.7939 (p90) REVERT: U 51 ARG cc_start: 0.9118 (ptm160) cc_final: 0.8481 (ttp-110) REVERT: U 53 ASP cc_start: 0.8641 (t70) cc_final: 0.8357 (t0) REVERT: U 77 GLU cc_start: 0.8864 (mt-10) cc_final: 0.8189 (mt-10) REVERT: U 79 ASN cc_start: 0.8272 (m110) cc_final: 0.7339 (t0) REVERT: V 14 ASP cc_start: 0.7774 (t70) cc_final: 0.7283 (t0) REVERT: V 46 HIS cc_start: 0.8823 (t-90) cc_final: 0.8543 (t-90) REVERT: V 62 GLU cc_start: 0.7454 (tp30) cc_final: 0.7058 (tm-30) REVERT: V 64 ARG cc_start: 0.7866 (ttp-110) cc_final: 0.7661 (mtm-85) REVERT: W 37 LYS cc_start: 0.8294 (mmtm) cc_final: 0.7851 (mmtm) REVERT: X 20 LYS cc_start: 0.9502 (mttm) cc_final: 0.8670 (mttm) REVERT: X 68 HIS cc_start: 0.6259 (m90) cc_final: 0.5589 (m170) REVERT: X 72 GLU cc_start: 0.7269 (mt-10) cc_final: 0.7060 (mt-10) REVERT: Y 15 LYS cc_start: 0.8446 (ptmm) cc_final: 0.8020 (ptmm) REVERT: Y 52 GLU cc_start: 0.8932 (tp30) cc_final: 0.8411 (tp30) REVERT: Y 54 GLN cc_start: 0.8278 (tt0) cc_final: 0.7786 (tm-30) REVERT: Y 70 LYS cc_start: 0.8509 (ptpp) cc_final: 0.8291 (ptpp) REVERT: Z 30 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8268 (mt-10) REVERT: Z 33 ARG cc_start: 0.7051 (ptt90) cc_final: 0.6493 (ptt90) REVERT: Z 61 ARG cc_start: 0.8782 (ptm-80) cc_final: 0.8457 (ptm-80) outliers start: 271 outliers final: 177 residues processed: 1988 average time/residue: 1.3465 time to fit residues: 4530.9226 Evaluate side-chains 1891 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1708 time to evaluate : 8.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 245 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 32 ASN Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 128 SER Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 41 GLU Chi-restraints excluded: chain f residue 87 GLN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 122 LEU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 141 ASP Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 75 SER Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 92 GLU Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 118 LYS Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 84 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 38 VAL Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 50 VAL Chi-restraints excluded: chain z residue 38 GLU Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 43 THR Chi-restraints excluded: chain H residue 62 SER Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 81 GLN Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 58 ASN Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 64 LYS Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain a residue 217 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 533 optimal weight: 7.9990 chunk 297 optimal weight: 5.9990 chunk 798 optimal weight: 10.0000 chunk 653 optimal weight: 10.0000 chunk 264 optimal weight: 4.9990 chunk 961 optimal weight: 10.0000 chunk 1038 optimal weight: 10.0000 chunk 856 optimal weight: 10.0000 chunk 953 optimal weight: 10.0000 chunk 327 optimal weight: 9.9990 chunk 771 optimal weight: 10.0000 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 45 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 59 GLN ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 141 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 242 HIS ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 140 HIS ** e 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 2 GLN i 104 GLN k 88 ASN l 93 ASN m 22 GLN n 23 ASN n 62 ASN ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 51 ASN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 57 ASN ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS M 3 GLN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN Q 74 GLN ** R 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN W 30 ASN ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 47 ASN a 160 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.3893 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.098 163217 Z= 0.377 Angle : 0.770 13.076 244200 Z= 0.394 Chirality : 0.042 0.376 31236 Planarity : 0.006 0.082 13083 Dihedral : 23.300 177.730 81773 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 24.10 Ramachandran Plot: Outliers : 0.24 % Allowed : 11.17 % Favored : 88.60 % Rotamer: Outliers : 7.76 % Allowed : 21.65 % Favored : 70.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.01 (0.10), residues: 5919 helix: -1.06 (0.11), residues: 1884 sheet: -2.37 (0.15), residues: 982 loop : -2.51 (0.10), residues: 3053 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.003 TRP m 64 HIS 0.038 0.002 HIS Q 95 PHE 0.032 0.003 PHE g 46 TYR 0.026 0.003 TYR J 127 ARG 0.019 0.001 ARG R 28 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2177 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 1796 time to evaluate : 6.597 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: b 51 ARG cc_start: 0.8446 (mtm180) cc_final: 0.8210 (mtm180) REVERT: b 113 ASP cc_start: 0.8101 (t0) cc_final: 0.7803 (t0) REVERT: b 160 TYR cc_start: 0.8826 (p90) cc_final: 0.8577 (p90) REVERT: b 212 TRP cc_start: 0.8659 (OUTLIER) cc_final: 0.8369 (p90) REVERT: b 250 GLN cc_start: 0.8646 (tm-30) cc_final: 0.8102 (tm-30) REVERT: c 149 ASN cc_start: 0.8266 (t0) cc_final: 0.7937 (t0) REVERT: d 16 GLU cc_start: 0.8952 (tt0) cc_final: 0.8092 (tp30) REVERT: d 94 GLN cc_start: 0.8062 (OUTLIER) cc_final: 0.7267 (pm20) REVERT: d 111 GLU cc_start: 0.8599 (tp30) cc_final: 0.7964 (tp30) REVERT: d 145 ASP cc_start: 0.7633 (t0) cc_final: 0.6813 (t0) REVERT: d 152 GLU cc_start: 0.8375 (pp20) cc_final: 0.7689 (pp20) REVERT: d 183 PHE cc_start: 0.8417 (m-80) cc_final: 0.7832 (m-80) REVERT: d 185 LYS cc_start: 0.7006 (mmtp) cc_final: 0.6739 (mmmt) REVERT: d 191 ASP cc_start: 0.8840 (t70) cc_final: 0.8532 (t0) REVERT: d 195 GLN cc_start: 0.8514 (mt0) cc_final: 0.8201 (mt0) REVERT: e 6 TYR cc_start: 0.8778 (t80) cc_final: 0.8487 (t80) REVERT: e 10 GLU cc_start: 0.9255 (mp0) cc_final: 0.8794 (mp0) REVERT: e 18 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8688 (mm-30) REVERT: e 21 TYR cc_start: 0.8751 (m-80) cc_final: 0.8214 (m-80) REVERT: e 25 MET cc_start: 0.8642 (mmm) cc_final: 0.7891 (tpp) REVERT: e 31 GLU cc_start: 0.8217 (tt0) cc_final: 0.7964 (tt0) REVERT: e 87 LYS cc_start: 0.8053 (tttp) cc_final: 0.7852 (tttm) REVERT: e 89 THR cc_start: 0.7910 (p) cc_final: 0.7686 (p) REVERT: e 100 GLU cc_start: 0.8556 (tt0) cc_final: 0.7922 (tm-30) REVERT: e 139 GLU cc_start: 0.8874 (mp0) cc_final: 0.8577 (pm20) REVERT: e 162 ASP cc_start: 0.7711 (p0) cc_final: 0.7304 (p0) REVERT: e 163 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8214 (mm-30) REVERT: f 59 ASP cc_start: 0.8132 (t70) cc_final: 0.7367 (t0) REVERT: f 70 LEU cc_start: 0.8674 (mp) cc_final: 0.8450 (mt) REVERT: f 116 LEU cc_start: 0.8206 (OUTLIER) cc_final: 0.7814 (mp) REVERT: f 133 LYS cc_start: 0.9082 (tptp) cc_final: 0.8686 (tppt) REVERT: f 142 GLN cc_start: 0.8415 (tp40) cc_final: 0.7914 (mm110) REVERT: g 5 LEU cc_start: 0.7169 (OUTLIER) cc_final: 0.6875 (tp) REVERT: g 114 GLU cc_start: 0.6879 (tm-30) cc_final: 0.6378 (tm-30) REVERT: g 127 GLU cc_start: 0.7905 (tt0) cc_final: 0.7286 (tp30) REVERT: h 1 MET cc_start: 0.2425 (OUTLIER) cc_final: -0.0962 (ttp) REVERT: h 123 ILE cc_start: 0.7495 (OUTLIER) cc_final: 0.6868 (tp) REVERT: i 35 MET cc_start: 0.9534 (mmp) cc_final: 0.9272 (pmm) REVERT: i 120 ASP cc_start: 0.9119 (OUTLIER) cc_final: 0.8850 (p0) REVERT: j 39 LYS cc_start: 0.8657 (mttt) cc_final: 0.8354 (mttt) REVERT: j 44 TYR cc_start: 0.9017 (t80) cc_final: 0.8815 (t80) REVERT: j 92 MET cc_start: 0.8109 (tpt) cc_final: 0.7818 (tpp) REVERT: j 136 GLN cc_start: 0.8767 (mm-40) cc_final: 0.8480 (mm110) REVERT: j 138 GLN cc_start: 0.8763 (pt0) cc_final: 0.8214 (pm20) REVERT: k 18 ARG cc_start: 0.8960 (mtp85) cc_final: 0.8103 (mtp85) REVERT: k 44 LYS cc_start: 0.8877 (mmtt) cc_final: 0.8608 (mmmt) REVERT: k 53 LYS cc_start: 0.8786 (tmtt) cc_final: 0.8571 (tmtt) REVERT: k 87 LEU cc_start: 0.8189 (OUTLIER) cc_final: 0.7980 (mt) REVERT: k 93 GLN cc_start: 0.8727 (mp10) cc_final: 0.8358 (mp10) REVERT: l 38 GLN cc_start: 0.8424 (tm-30) cc_final: 0.8161 (tm-30) REVERT: l 58 TYR cc_start: 0.8328 (p90) cc_final: 0.7555 (p90) REVERT: l 143 GLU cc_start: 0.7245 (pp20) cc_final: 0.6971 (pp20) REVERT: m 26 VAL cc_start: 0.8489 (OUTLIER) cc_final: 0.8198 (p) REVERT: m 47 GLU cc_start: 0.8381 (tm-30) cc_final: 0.8046 (tm-30) REVERT: m 55 ARG cc_start: 0.7872 (mmm160) cc_final: 0.7410 (mmm160) REVERT: m 64 TRP cc_start: 0.8768 (m-10) cc_final: 0.8493 (m-10) REVERT: m 73 ILE cc_start: 0.9072 (OUTLIER) cc_final: 0.8841 (tp) REVERT: m 104 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7791 (mt-10) REVERT: n 13 ASN cc_start: 0.8963 (p0) cc_final: 0.8671 (p0) REVERT: n 40 LYS cc_start: 0.9114 (mttt) cc_final: 0.8837 (mttp) REVERT: n 73 ASN cc_start: 0.9449 (m-40) cc_final: 0.9029 (m-40) REVERT: n 96 ARG cc_start: 0.8122 (ttm170) cc_final: 0.7290 (ttp-170) REVERT: o 52 SER cc_start: 0.7711 (m) cc_final: 0.7237 (p) REVERT: o 58 ILE cc_start: 0.9043 (mm) cc_final: 0.8754 (tp) REVERT: o 62 LEU cc_start: 0.9013 (mm) cc_final: 0.8803 (mm) REVERT: p 2 ASN cc_start: 0.7765 (m-40) cc_final: 0.7182 (p0) REVERT: p 12 MET cc_start: 0.8292 (mtm) cc_final: 0.7753 (mtm) REVERT: p 28 LYS cc_start: 0.8820 (mttt) cc_final: 0.8409 (mmtp) REVERT: p 37 LYS cc_start: 0.8968 (tttp) cc_final: 0.8703 (tttp) REVERT: p 102 ARG cc_start: 0.8662 (mtm-85) cc_final: 0.8446 (mtt90) REVERT: q 19 GLN cc_start: 0.8842 (mp10) cc_final: 0.8496 (mp10) REVERT: q 29 ARG cc_start: 0.8593 (mtt90) cc_final: 0.8335 (mtt90) REVERT: q 31 TYR cc_start: 0.9130 (t80) cc_final: 0.8875 (t80) REVERT: q 35 PHE cc_start: 0.8916 (t80) cc_final: 0.8608 (t80) REVERT: q 47 ARG cc_start: 0.8261 (tmm-80) cc_final: 0.7939 (tmm-80) REVERT: q 49 ARG cc_start: 0.8793 (mtm-85) cc_final: 0.8169 (mtm-85) REVERT: q 51 GLN cc_start: 0.9143 (mm-40) cc_final: 0.8942 (mm-40) REVERT: q 60 TRP cc_start: 0.8527 (m-10) cc_final: 0.7829 (m-90) REVERT: q 70 GLN cc_start: 0.9258 (tt0) cc_final: 0.8821 (tm-30) REVERT: q 100 PHE cc_start: 0.8019 (m-80) cc_final: 0.7805 (m-10) REVERT: q 105 PHE cc_start: 0.9332 (t80) cc_final: 0.8959 (t80) REVERT: r 16 GLU cc_start: 0.8065 (tt0) cc_final: 0.7802 (tt0) REVERT: r 60 LYS cc_start: 0.7971 (mttp) cc_final: 0.7589 (ptmm) REVERT: r 78 ARG cc_start: 0.8917 (mtp85) cc_final: 0.8709 (mtt-85) REVERT: r 81 LYS cc_start: 0.9029 (mmtm) cc_final: 0.8179 (mmtp) REVERT: s 1 MET cc_start: 0.5138 (mmt) cc_final: 0.4832 (ttt) REVERT: s 8 ARG cc_start: 0.8927 (mtp-110) cc_final: 0.8674 (mtp180) REVERT: s 69 LEU cc_start: 0.8169 (tp) cc_final: 0.7911 (tp) REVERT: s 77 ASP cc_start: 0.8457 (OUTLIER) cc_final: 0.7997 (p0) REVERT: s 109 ASP cc_start: 0.8188 (p0) cc_final: 0.7722 (p0) REVERT: t 6 ARG cc_start: 0.7781 (tpt170) cc_final: 0.6905 (mpt180) REVERT: t 32 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8117 (pt) REVERT: t 42 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8362 (mt-10) REVERT: t 50 LEU cc_start: 0.8700 (mp) cc_final: 0.8480 (mp) REVERT: t 56 GLU cc_start: 0.8173 (mm-30) cc_final: 0.7807 (mm-30) REVERT: t 87 LEU cc_start: 0.9254 (mt) cc_final: 0.8665 (mt) REVERT: u 5 ARG cc_start: 0.8205 (mtt90) cc_final: 0.7972 (mtt90) REVERT: v 7 GLU cc_start: 0.6990 (tm-30) cc_final: 0.6740 (tm-30) REVERT: v 53 LYS cc_start: 0.8767 (mttt) cc_final: 0.8536 (mttp) REVERT: v 57 TYR cc_start: 0.7213 (m-80) cc_final: 0.6673 (m-80) REVERT: v 71 LYS cc_start: 0.8196 (mtpp) cc_final: 0.7989 (mppt) REVERT: v 82 TYR cc_start: 0.8125 (p90) cc_final: 0.7660 (p90) REVERT: v 86 LEU cc_start: 0.8784 (mm) cc_final: 0.8523 (mm) REVERT: v 87 GLN cc_start: 0.8025 (mm110) cc_final: 0.7481 (mm-40) REVERT: v 91 PHE cc_start: 0.7990 (m-80) cc_final: 0.7685 (m-80) REVERT: w 16 ARG cc_start: 0.8839 (mpt180) cc_final: 0.8490 (mmt90) REVERT: w 64 LYS cc_start: 0.8092 (tppp) cc_final: 0.7586 (tppp) REVERT: w 66 GLU cc_start: 0.8388 (mm-30) cc_final: 0.7864 (mp0) REVERT: x 17 ARG cc_start: 0.8807 (mmm-85) cc_final: 0.8587 (mmm160) REVERT: x 55 MET cc_start: 0.8092 (mmt) cc_final: 0.7835 (mmt) REVERT: x 59 ASP cc_start: 0.9265 (m-30) cc_final: 0.9030 (m-30) REVERT: x 66 VAL cc_start: 0.8928 (t) cc_final: 0.8706 (p) REVERT: x 69 GLU cc_start: 0.8525 (tm-30) cc_final: 0.8212 (tm-30) REVERT: y 1 MET cc_start: 0.8240 (tpp) cc_final: 0.7928 (tpp) REVERT: y 5 GLU cc_start: 0.8767 (mt-10) cc_final: 0.7960 (mt-10) REVERT: y 44 LYS cc_start: 0.8837 (tttp) cc_final: 0.8254 (tptp) REVERT: y 47 ARG cc_start: 0.8168 (ttp-110) cc_final: 0.7895 (mtp180) REVERT: y 59 GLU cc_start: 0.9032 (tp30) cc_final: 0.8660 (tp30) REVERT: z 30 ARG cc_start: 0.9045 (ptt90) cc_final: 0.8524 (ptt90) REVERT: z 31 ILE cc_start: 0.9241 (mt) cc_final: 0.9034 (mm) REVERT: B 16 ARG cc_start: 0.7872 (mtt-85) cc_final: 0.7661 (mtt-85) REVERT: D 4 THR cc_start: 0.8224 (p) cc_final: 0.7793 (t) REVERT: D 6 GLN cc_start: 0.8501 (mm-40) cc_final: 0.8173 (mm110) REVERT: D 33 ARG cc_start: 0.9073 (ttm110) cc_final: 0.8835 (ttm110) REVERT: D 37 LYS cc_start: 0.8938 (tttt) cc_final: 0.7687 (tptt) REVERT: E 6 VAL cc_start: 0.9199 (t) cc_final: 0.8919 (p) REVERT: E 29 ARG cc_start: 0.8299 (mmt180) cc_final: 0.8015 (mmm160) REVERT: E 34 LYS cc_start: 0.8237 (mmmt) cc_final: 0.7688 (ptmm) REVERT: G 18 GLN cc_start: 0.8493 (mt0) cc_final: 0.8132 (tp-100) REVERT: G 67 LEU cc_start: 0.8172 (tp) cc_final: 0.7609 (tp) REVERT: G 90 PHE cc_start: 0.8395 (p90) cc_final: 0.7971 (p90) REVERT: G 91 VAL cc_start: 0.9415 (p) cc_final: 0.9182 (m) REVERT: G 108 GLN cc_start: 0.8993 (mp10) cc_final: 0.8623 (mp10) REVERT: G 112 ARG cc_start: 0.9164 (tpt90) cc_final: 0.8885 (tpt170) REVERT: G 136 ARG cc_start: 0.8935 (mtm180) cc_final: 0.8582 (ttp-110) REVERT: G 167 HIS cc_start: 0.8623 (t-90) cc_final: 0.8380 (t-90) REVERT: G 185 ILE cc_start: 0.8033 (mm) cc_final: 0.7558 (tt) REVERT: H 2 GLN cc_start: 0.8633 (pm20) cc_final: 0.8387 (pm20) REVERT: H 28 PHE cc_start: 0.8538 (t80) cc_final: 0.7981 (t80) REVERT: H 31 ASN cc_start: 0.8294 (OUTLIER) cc_final: 0.7873 (t0) REVERT: H 57 GLU cc_start: 0.7738 (pm20) cc_final: 0.7361 (pm20) REVERT: H 68 HIS cc_start: 0.8627 (m170) cc_final: 0.8370 (m170) REVERT: H 85 LYS cc_start: 0.9373 (tttm) cc_final: 0.9042 (tmtt) REVERT: H 126 ARG cc_start: 0.8797 (mtt180) cc_final: 0.8049 (mtt90) REVERT: H 131 ARG cc_start: 0.8749 (tpt170) cc_final: 0.8160 (tpp80) REVERT: H 163 ARG cc_start: 0.7682 (ptt180) cc_final: 0.7353 (ptt180) REVERT: H 183 TYR cc_start: 0.7794 (t80) cc_final: 0.7193 (t80) REVERT: H 200 TRP cc_start: 0.8552 (m-90) cc_final: 0.8162 (m-90) REVERT: I 35 GLN cc_start: 0.5800 (OUTLIER) cc_final: 0.5359 (pm20) REVERT: I 104 MET cc_start: 0.5494 (tpt) cc_final: 0.4183 (tpp) REVERT: J 11 GLN cc_start: 0.8792 (tp-100) cc_final: 0.8275 (tp-100) REVERT: J 12 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7744 (mt-10) REVERT: J 19 ARG cc_start: 0.7650 (ptm-80) cc_final: 0.6570 (mtt180) REVERT: K 1 MET cc_start: 0.6898 (ttm) cc_final: 0.6496 (ttt) REVERT: K 38 ARG cc_start: 0.6943 (mmm-85) cc_final: 0.6380 (mtt180) REVERT: K 82 ASP cc_start: 0.8075 (p0) cc_final: 0.7825 (p0) REVERT: K 90 MET cc_start: 0.9037 (mtt) cc_final: 0.8765 (mtt) REVERT: L 24 LYS cc_start: 0.8994 (tppt) cc_final: 0.8752 (tppt) REVERT: L 49 LEU cc_start: 0.9167 (tp) cc_final: 0.8950 (tp) REVERT: L 77 ARG cc_start: 0.8151 (ttt180) cc_final: 0.7455 (ttt180) REVERT: L 143 MET cc_start: 0.8798 (mmm) cc_final: 0.8316 (mmm) REVERT: L 147 ASN cc_start: 0.8686 (t0) cc_final: 0.8094 (t0) REVERT: M 4 ASP cc_start: 0.8736 (t70) cc_final: 0.8159 (t0) REVERT: M 9 MET cc_start: 0.8778 (ttt) cc_final: 0.7903 (tpt) REVERT: M 13 ILE cc_start: 0.8553 (mt) cc_final: 0.8326 (mt) REVERT: M 26 MET cc_start: 0.7535 (ptp) cc_final: 0.5958 (ptp) REVERT: M 42 GLU cc_start: 0.8411 (tp30) cc_final: 0.7860 (tp30) REVERT: M 66 GLN cc_start: 0.8735 (mm110) cc_final: 0.8373 (mm110) REVERT: M 112 ASP cc_start: 0.8784 (p0) cc_final: 0.8372 (p0) REVERT: N 35 GLU cc_start: 0.9201 (mm-30) cc_final: 0.8992 (mm-30) REVERT: N 45 MET cc_start: 0.8429 (ptp) cc_final: 0.8199 (ptp) REVERT: N 49 GLN cc_start: 0.9542 (mt0) cc_final: 0.9092 (mt0) REVERT: N 60 LEU cc_start: 0.8002 (mt) cc_final: 0.7620 (mt) REVERT: N 118 ARG cc_start: 0.8092 (mmt90) cc_final: 0.7807 (mmt90) REVERT: N 123 ARG cc_start: 0.8462 (mmt90) cc_final: 0.7922 (mtp85) REVERT: N 128 LYS cc_start: 0.8719 (mtmt) cc_final: 0.8482 (mtmt) REVERT: O 9 ARG cc_start: 0.8306 (ttp80) cc_final: 0.7955 (ttp-170) REVERT: P 52 ARG cc_start: 0.8507 (tpp80) cc_final: 0.8298 (tpp80) REVERT: P 56 LYS cc_start: 0.9031 (ttmt) cc_final: 0.8581 (ttmt) REVERT: P 67 GLU cc_start: 0.9381 (mt-10) cc_final: 0.9040 (mt-10) REVERT: P 80 ASN cc_start: 0.7937 (p0) cc_final: 0.7123 (p0) REVERT: Q 4 ASN cc_start: 0.8829 (t0) cc_final: 0.8427 (t0) REVERT: Q 43 LYS cc_start: 0.8570 (ttpt) cc_final: 0.7827 (tptm) REVERT: Q 65 TYR cc_start: 0.7672 (t80) cc_final: 0.7228 (t80) REVERT: Q 107 LYS cc_start: 0.7953 (mptt) cc_final: 0.7568 (mmtm) REVERT: R 62 PHE cc_start: 0.6606 (OUTLIER) cc_final: 0.5890 (m-80) REVERT: R 65 GLU cc_start: 0.4683 (OUTLIER) cc_final: 0.3651 (tp30) REVERT: R 89 ARG cc_start: 0.8458 (mmp80) cc_final: 0.8220 (mmp80) REVERT: R 97 ARG cc_start: 0.7231 (OUTLIER) cc_final: 0.7019 (mtp85) REVERT: S 15 LEU cc_start: 0.8549 (tp) cc_final: 0.8290 (tp) REVERT: S 39 ASP cc_start: 0.8920 (t0) cc_final: 0.8630 (t70) REVERT: S 70 HIS cc_start: 0.8730 (m90) cc_final: 0.8182 (m90) REVERT: S 78 LEU cc_start: 0.8705 (tp) cc_final: 0.8203 (tp) REVERT: S 82 LYS cc_start: 0.8739 (mmmt) cc_final: 0.8047 (mmmm) REVERT: S 89 ARG cc_start: 0.7905 (ttm110) cc_final: 0.7702 (ttm110) REVERT: T 57 ARG cc_start: 0.8532 (ttp80) cc_final: 0.7802 (ttp80) REVERT: T 61 GLN cc_start: 0.9190 (tp40) cc_final: 0.8718 (tt0) REVERT: T 72 LYS cc_start: 0.9303 (tptp) cc_final: 0.9008 (tppp) REVERT: U 9 HIS cc_start: 0.7322 (m90) cc_final: 0.6647 (m90) REVERT: U 18 GLN cc_start: 0.8722 (OUTLIER) cc_final: 0.7731 (pm20) REVERT: U 28 ARG cc_start: 0.7882 (tmm-80) cc_final: 0.7657 (tmm-80) REVERT: U 32 PHE cc_start: 0.9028 (p90) cc_final: 0.8806 (p90) REVERT: U 38 PHE cc_start: 0.8557 (p90) cc_final: 0.8047 (p90) REVERT: U 53 ASP cc_start: 0.8791 (t70) cc_final: 0.8472 (t0) REVERT: U 79 ASN cc_start: 0.8350 (m110) cc_final: 0.7517 (t0) REVERT: V 14 ASP cc_start: 0.7647 (t70) cc_final: 0.7146 (t0) REVERT: V 26 ARG cc_start: 0.7410 (mtm110) cc_final: 0.6952 (mtm110) REVERT: V 62 GLU cc_start: 0.7840 (tp30) cc_final: 0.7299 (tm-30) REVERT: V 66 LEU cc_start: 0.7643 (OUTLIER) cc_final: 0.7349 (mm) REVERT: V 76 ARG cc_start: 0.8565 (ptt-90) cc_final: 0.8321 (ptp90) REVERT: W 24 ASP cc_start: 0.8067 (t0) cc_final: 0.7810 (t0) REVERT: X 20 LYS cc_start: 0.9266 (mttm) cc_final: 0.8972 (mttm) REVERT: X 55 GLN cc_start: 0.8013 (mp10) cc_final: 0.7777 (pm20) REVERT: Y 27 MET cc_start: 0.9191 (ttm) cc_final: 0.8633 (tpt) REVERT: Y 52 GLU cc_start: 0.8852 (tp30) cc_final: 0.8364 (tp30) REVERT: Y 54 GLN cc_start: 0.8366 (tt0) cc_final: 0.7939 (tm-30) REVERT: Z 30 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7624 (mt-10) REVERT: Z 33 ARG cc_start: 0.7274 (ptt90) cc_final: 0.6776 (ptt90) REVERT: Z 61 ARG cc_start: 0.8841 (ptm-80) cc_final: 0.8594 (ptm-80) REVERT: a 56 ASP cc_start: 0.7836 (OUTLIER) cc_final: 0.7092 (p0) outliers start: 381 outliers final: 265 residues processed: 1961 average time/residue: 1.3478 time to fit residues: 4481.7261 Evaluate side-chains 1944 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 1659 time to evaluate : 6.483 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 212 TRP Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 245 THR Chi-restraints excluded: chain b residue 255 LYS Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 15 PHE Chi-restraints excluded: chain c residue 32 ASN Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 127 TYR Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 87 GLN Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain j residue 2 LYS Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 141 ASP Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 75 SER Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 118 LYS Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 84 SER Chi-restraints excluded: chain q residue 3 VAL Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 103 ILE Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 49 ASP Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 62 SER Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain I residue 14 GLU Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 60 VAL Chi-restraints excluded: chain I residue 200 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 155 LYS Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 77 THR Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 14 ASP Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 86 VAL Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 58 ASN Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 81 ILE Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 65 GLU Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain R residue 97 ARG Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 30 LEU Chi-restraints excluded: chain T residue 76 ARG Chi-restraints excluded: chain U residue 18 GLN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 47 ASN Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain a residue 217 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 950 optimal weight: 50.0000 chunk 722 optimal weight: 10.0000 chunk 499 optimal weight: 7.9990 chunk 106 optimal weight: 0.9980 chunk 458 optimal weight: 9.9990 chunk 645 optimal weight: 10.0000 chunk 965 optimal weight: 10.0000 chunk 1021 optimal weight: 10.0000 chunk 504 optimal weight: 0.9990 chunk 914 optimal weight: 10.0000 chunk 275 optimal weight: 8.9990 overall best weight: 5.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 45 ASN ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 141 HIS ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 30 GLN f 44 HIS l 93 ASN ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 51 ASN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 27 ASN F 33 HIS ** G 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 119 GLN ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 GLN L 51 GLN ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS L 147 ASN ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN Q 95 HIS ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 39 GLN U 26 ASN ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8150 moved from start: 0.4177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.112 163217 Z= 0.291 Angle : 0.677 12.997 244200 Z= 0.348 Chirality : 0.038 0.367 31236 Planarity : 0.005 0.066 13083 Dihedral : 23.331 179.715 81773 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 20.86 Ramachandran Plot: Outliers : 0.19 % Allowed : 9.63 % Favored : 90.18 % Rotamer: Outliers : 7.39 % Allowed : 24.63 % Favored : 67.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.63 (0.10), residues: 5919 helix: -0.61 (0.12), residues: 1874 sheet: -2.22 (0.15), residues: 1011 loop : -2.34 (0.11), residues: 3034 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP G 95 HIS 0.012 0.001 HIS T 45 PHE 0.031 0.002 PHE e 176 TYR 0.027 0.002 TYR d 101 ARG 0.010 0.001 ARG s 18 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2134 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1771 time to evaluate : 6.564 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: b 113 ASP cc_start: 0.8270 (t0) cc_final: 0.7937 (t0) REVERT: b 131 MET cc_start: 0.8911 (mpp) cc_final: 0.8688 (mpp) REVERT: b 160 TYR cc_start: 0.8729 (p90) cc_final: 0.8529 (p90) REVERT: c 149 ASN cc_start: 0.8003 (t0) cc_final: 0.7725 (t0) REVERT: d 1 MET cc_start: 0.8240 (tpp) cc_final: 0.7473 (tpp) REVERT: d 2 GLU cc_start: 0.8860 (mp0) cc_final: 0.8589 (tm-30) REVERT: d 16 GLU cc_start: 0.8897 (tt0) cc_final: 0.8189 (tp30) REVERT: d 25 GLU cc_start: 0.7199 (tm-30) cc_final: 0.6996 (tm-30) REVERT: d 46 GLN cc_start: 0.8788 (OUTLIER) cc_final: 0.8239 (mt0) REVERT: d 95 LYS cc_start: 0.7821 (tttt) cc_final: 0.7607 (ttpt) REVERT: d 111 GLU cc_start: 0.8600 (tp30) cc_final: 0.7967 (tp30) REVERT: d 139 LYS cc_start: 0.9021 (tppt) cc_final: 0.8710 (tppp) REVERT: d 152 GLU cc_start: 0.8452 (pp20) cc_final: 0.7798 (pp20) REVERT: d 183 PHE cc_start: 0.8336 (m-80) cc_final: 0.7709 (m-80) REVERT: d 185 LYS cc_start: 0.6716 (mmtp) cc_final: 0.6463 (mmmt) REVERT: d 191 ASP cc_start: 0.8811 (t70) cc_final: 0.8461 (t0) REVERT: d 195 GLN cc_start: 0.8503 (mt0) cc_final: 0.8107 (mt0) REVERT: e 21 TYR cc_start: 0.8624 (m-80) cc_final: 0.8112 (m-80) REVERT: e 25 MET cc_start: 0.8640 (mmm) cc_final: 0.7892 (tpp) REVERT: e 37 MET cc_start: 0.7834 (mtt) cc_final: 0.7354 (mtt) REVERT: e 100 GLU cc_start: 0.8510 (tt0) cc_final: 0.7939 (tm-30) REVERT: e 126 ASN cc_start: 0.8217 (OUTLIER) cc_final: 0.7943 (m-40) REVERT: e 139 GLU cc_start: 0.8922 (mp0) cc_final: 0.8569 (pm20) REVERT: f 74 MET cc_start: 0.6903 (mmm) cc_final: 0.6678 (mmm) REVERT: f 100 ASN cc_start: 0.8969 (p0) cc_final: 0.8640 (p0) REVERT: f 115 GLN cc_start: 0.7647 (tp-100) cc_final: 0.7307 (tp-100) REVERT: f 133 LYS cc_start: 0.9053 (tptp) cc_final: 0.8703 (tppt) REVERT: f 136 ASP cc_start: 0.8176 (t70) cc_final: 0.7682 (t0) REVERT: f 142 GLN cc_start: 0.8379 (tp40) cc_final: 0.7823 (mm110) REVERT: g 5 LEU cc_start: 0.7630 (OUTLIER) cc_final: 0.7389 (tp) REVERT: g 35 LYS cc_start: 0.8220 (mmtt) cc_final: 0.7389 (mtmt) REVERT: g 127 GLU cc_start: 0.7920 (tt0) cc_final: 0.7335 (tp30) REVERT: h 1 MET cc_start: 0.1793 (OUTLIER) cc_final: -0.1430 (ttp) REVERT: h 38 MET cc_start: 0.6679 (mmt) cc_final: 0.6404 (mmt) REVERT: h 52 MET cc_start: -0.1079 (tpp) cc_final: -0.2014 (tpp) REVERT: h 123 ILE cc_start: 0.7434 (OUTLIER) cc_final: 0.6837 (tp) REVERT: i 35 MET cc_start: 0.9499 (mmp) cc_final: 0.9286 (pmm) REVERT: j 39 LYS cc_start: 0.8616 (mttt) cc_final: 0.8408 (mttt) REVERT: j 44 TYR cc_start: 0.8997 (t80) cc_final: 0.8790 (t80) REVERT: j 86 GLN cc_start: 0.8894 (OUTLIER) cc_final: 0.8592 (tm-30) REVERT: j 92 MET cc_start: 0.7939 (tpt) cc_final: 0.7676 (tpp) REVERT: j 138 GLN cc_start: 0.8753 (pt0) cc_final: 0.8174 (pm20) REVERT: k 18 ARG cc_start: 0.8909 (mtp85) cc_final: 0.8418 (mtp85) REVERT: k 53 LYS cc_start: 0.8815 (tmtt) cc_final: 0.8582 (tmtt) REVERT: k 87 LEU cc_start: 0.8224 (OUTLIER) cc_final: 0.7991 (mt) REVERT: l 38 GLN cc_start: 0.8338 (tm-30) cc_final: 0.8098 (tm-30) REVERT: l 47 ARG cc_start: 0.8420 (ptp90) cc_final: 0.8014 (ptt180) REVERT: l 58 TYR cc_start: 0.8270 (p90) cc_final: 0.7675 (p90) REVERT: l 105 ILE cc_start: 0.8784 (mp) cc_final: 0.8302 (mm) REVERT: l 143 GLU cc_start: 0.7277 (pp20) cc_final: 0.6860 (pp20) REVERT: m 47 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7906 (tm-30) REVERT: m 55 ARG cc_start: 0.7954 (mmm160) cc_final: 0.7389 (tpp80) REVERT: m 73 ILE cc_start: 0.9081 (OUTLIER) cc_final: 0.8690 (tp) REVERT: m 75 GLU cc_start: 0.8391 (pp20) cc_final: 0.7458 (pp20) REVERT: m 104 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7449 (mt-10) REVERT: n 13 ASN cc_start: 0.8912 (p0) cc_final: 0.8632 (p0) REVERT: n 74 GLU cc_start: 0.8893 (tp30) cc_final: 0.8523 (tp30) REVERT: n 96 ARG cc_start: 0.8065 (ttm170) cc_final: 0.7317 (ttp-170) REVERT: o 52 SER cc_start: 0.7573 (m) cc_final: 0.7189 (p) REVERT: o 62 LEU cc_start: 0.8784 (OUTLIER) cc_final: 0.8507 (mm) REVERT: p 2 ASN cc_start: 0.7749 (m-40) cc_final: 0.7029 (p0) REVERT: p 3 ILE cc_start: 0.7809 (mp) cc_final: 0.7423 (mp) REVERT: p 12 MET cc_start: 0.8210 (mtm) cc_final: 0.7782 (mtm) REVERT: p 28 LYS cc_start: 0.8806 (mttt) cc_final: 0.8401 (mmtp) REVERT: q 31 TYR cc_start: 0.9093 (t80) cc_final: 0.8656 (t80) REVERT: q 35 PHE cc_start: 0.8817 (t80) cc_final: 0.8539 (t80) REVERT: q 47 ARG cc_start: 0.8054 (tmm-80) cc_final: 0.7689 (tmm-80) REVERT: q 60 TRP cc_start: 0.8520 (m-10) cc_final: 0.7764 (m-90) REVERT: q 70 GLN cc_start: 0.9213 (tt0) cc_final: 0.8796 (tm-30) REVERT: q 105 PHE cc_start: 0.9338 (t80) cc_final: 0.8935 (t80) REVERT: r 23 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8100 (pm20) REVERT: r 60 LYS cc_start: 0.8030 (mttp) cc_final: 0.7737 (ptmm) REVERT: s 1 MET cc_start: 0.4989 (mmt) cc_final: 0.4408 (mmt) REVERT: s 8 ARG cc_start: 0.8995 (mtp-110) cc_final: 0.8560 (mtp180) REVERT: s 18 ARG cc_start: 0.8954 (ttm110) cc_final: 0.8238 (mtt-85) REVERT: s 19 LEU cc_start: 0.8993 (mm) cc_final: 0.8684 (mm) REVERT: s 69 LEU cc_start: 0.8144 (tp) cc_final: 0.7872 (tp) REVERT: s 109 ASP cc_start: 0.8117 (p0) cc_final: 0.7640 (p0) REVERT: t 6 ARG cc_start: 0.7823 (tpt170) cc_final: 0.6944 (mpt180) REVERT: t 42 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8325 (mt-10) REVERT: t 56 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7814 (mm-30) REVERT: t 87 LEU cc_start: 0.9226 (mt) cc_final: 0.8981 (mp) REVERT: u 5 ARG cc_start: 0.8401 (mtt90) cc_final: 0.8051 (mtt90) REVERT: v 7 GLU cc_start: 0.6975 (tm-30) cc_final: 0.6630 (tm-30) REVERT: v 53 LYS cc_start: 0.8708 (mttt) cc_final: 0.8502 (mttp) REVERT: v 57 TYR cc_start: 0.7216 (m-80) cc_final: 0.6804 (m-80) REVERT: v 82 TYR cc_start: 0.8121 (p90) cc_final: 0.7750 (p90) REVERT: v 91 PHE cc_start: 0.8146 (m-80) cc_final: 0.7855 (m-80) REVERT: w 16 ARG cc_start: 0.8855 (mpt180) cc_final: 0.8444 (mmt90) REVERT: w 64 LYS cc_start: 0.7967 (tppp) cc_final: 0.7284 (tppp) REVERT: w 66 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7520 (mp0) REVERT: x 55 MET cc_start: 0.8013 (mmt) cc_final: 0.7666 (mmt) REVERT: x 59 ASP cc_start: 0.9252 (m-30) cc_final: 0.8987 (m-30) REVERT: x 69 GLU cc_start: 0.8352 (tm-30) cc_final: 0.8053 (tm-30) REVERT: y 1 MET cc_start: 0.8540 (tpp) cc_final: 0.8303 (tpp) REVERT: y 44 LYS cc_start: 0.8810 (tttp) cc_final: 0.8101 (tptp) REVERT: y 47 ARG cc_start: 0.8122 (ttp-110) cc_final: 0.7898 (mtp180) REVERT: y 59 GLU cc_start: 0.9160 (tp30) cc_final: 0.8798 (tp30) REVERT: z 30 ARG cc_start: 0.9043 (ptt90) cc_final: 0.8505 (ptt90) REVERT: z 44 ARG cc_start: 0.8542 (tpp-160) cc_final: 0.8299 (tpp-160) REVERT: B 14 MET cc_start: 0.7929 (mpp) cc_final: 0.7645 (mpp) REVERT: C 18 HIS cc_start: 0.7675 (t-90) cc_final: 0.7473 (t-90) REVERT: D 1 MET cc_start: 0.8771 (OUTLIER) cc_final: 0.8554 (ppp) REVERT: D 4 THR cc_start: 0.8253 (p) cc_final: 0.7832 (t) REVERT: D 6 GLN cc_start: 0.8404 (mm-40) cc_final: 0.7995 (mm110) REVERT: D 37 LYS cc_start: 0.8763 (tttt) cc_final: 0.7613 (tptt) REVERT: E 34 LYS cc_start: 0.8263 (mmmt) cc_final: 0.7576 (ptmm) REVERT: E 39 ARG cc_start: 0.8096 (OUTLIER) cc_final: 0.7279 (ttt180) REVERT: F 30 GLU cc_start: 0.8421 (tm-30) cc_final: 0.8051 (tm-30) REVERT: G 18 GLN cc_start: 0.8499 (mt0) cc_final: 0.8147 (tp-100) REVERT: G 65 LYS cc_start: 0.8556 (mmmt) cc_final: 0.8248 (mmmm) REVERT: G 67 LEU cc_start: 0.8111 (tp) cc_final: 0.7857 (tp) REVERT: G 90 PHE cc_start: 0.8378 (p90) cc_final: 0.7981 (p90) REVERT: G 91 VAL cc_start: 0.9382 (p) cc_final: 0.9165 (m) REVERT: G 108 GLN cc_start: 0.8993 (mp10) cc_final: 0.8619 (mp10) REVERT: G 112 ARG cc_start: 0.9094 (tpt90) cc_final: 0.8377 (tpp-160) REVERT: G 116 LEU cc_start: 0.9003 (mp) cc_final: 0.8341 (mp) REVERT: G 185 ILE cc_start: 0.8085 (mm) cc_final: 0.7702 (tt) REVERT: G 212 TYR cc_start: 0.6774 (m-10) cc_final: 0.6462 (m-10) REVERT: H 2 GLN cc_start: 0.8465 (pm20) cc_final: 0.8244 (pm20) REVERT: H 28 PHE cc_start: 0.8563 (t80) cc_final: 0.8110 (t80) REVERT: H 31 ASN cc_start: 0.8144 (OUTLIER) cc_final: 0.7752 (t0) REVERT: H 68 HIS cc_start: 0.8664 (m170) cc_final: 0.8316 (m170) REVERT: H 85 LYS cc_start: 0.9419 (tttm) cc_final: 0.9097 (ttpp) REVERT: H 126 ARG cc_start: 0.8763 (mtt180) cc_final: 0.8369 (mtt180) REVERT: H 131 ARG cc_start: 0.8766 (tpt170) cc_final: 0.8123 (tpp80) REVERT: H 163 ARG cc_start: 0.7715 (ptt180) cc_final: 0.7469 (ptt180) REVERT: H 183 TYR cc_start: 0.7671 (t80) cc_final: 0.7065 (t80) REVERT: H 200 TRP cc_start: 0.8500 (m-90) cc_final: 0.8144 (m-90) REVERT: I 35 GLN cc_start: 0.5663 (OUTLIER) cc_final: 0.5398 (pm20) REVERT: I 66 VAL cc_start: 0.7524 (m) cc_final: 0.7269 (t) REVERT: I 104 MET cc_start: 0.5381 (tpt) cc_final: 0.3940 (tpt) REVERT: J 11 GLN cc_start: 0.8834 (tp-100) cc_final: 0.8324 (tp-100) REVERT: J 12 GLU cc_start: 0.8029 (mt-10) cc_final: 0.7712 (mt-10) REVERT: J 19 ARG cc_start: 0.7879 (ptm-80) cc_final: 0.6843 (mtt180) REVERT: K 1 MET cc_start: 0.7232 (ttm) cc_final: 0.6928 (ttt) REVERT: K 82 ASP cc_start: 0.8083 (p0) cc_final: 0.7856 (p0) REVERT: L 22 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8325 (tp) REVERT: L 27 ASN cc_start: 0.9334 (m-40) cc_final: 0.8202 (t0) REVERT: L 41 ILE cc_start: 0.7664 (tt) cc_final: 0.7292 (tt) REVERT: L 49 LEU cc_start: 0.9090 (tp) cc_final: 0.8841 (tp) REVERT: L 77 ARG cc_start: 0.8167 (ttt180) cc_final: 0.7505 (ttt180) REVERT: L 115 MET cc_start: 0.7824 (ttm) cc_final: 0.7370 (ptm) REVERT: L 143 MET cc_start: 0.8700 (mmm) cc_final: 0.8112 (mmm) REVERT: M 4 ASP cc_start: 0.8721 (t70) cc_final: 0.8156 (t0) REVERT: M 9 MET cc_start: 0.8752 (ttt) cc_final: 0.7947 (tpt) REVERT: M 13 ILE cc_start: 0.8556 (mt) cc_final: 0.8268 (mt) REVERT: M 26 MET cc_start: 0.7441 (ptp) cc_final: 0.6367 (ptp) REVERT: M 42 GLU cc_start: 0.8382 (tp30) cc_final: 0.7810 (tp30) REVERT: M 66 GLN cc_start: 0.8776 (mm110) cc_final: 0.8492 (mm-40) REVERT: M 112 ASP cc_start: 0.8782 (p0) cc_final: 0.8436 (p0) REVERT: M 113 ARG cc_start: 0.8200 (ttm-80) cc_final: 0.7899 (ttm170) REVERT: N 45 MET cc_start: 0.8446 (ptp) cc_final: 0.8222 (ptp) REVERT: N 49 GLN cc_start: 0.9556 (mt0) cc_final: 0.9119 (mt0) REVERT: N 60 LEU cc_start: 0.7954 (mt) cc_final: 0.7640 (mt) REVERT: N 63 TYR cc_start: 0.8527 (t80) cc_final: 0.8247 (t80) REVERT: N 123 ARG cc_start: 0.8546 (mmt90) cc_final: 0.7966 (mtp85) REVERT: N 128 LYS cc_start: 0.8786 (mtmt) cc_final: 0.8539 (mtmt) REVERT: O 9 ARG cc_start: 0.8443 (ttp80) cc_final: 0.8161 (ttp-170) REVERT: O 37 ARG cc_start: 0.8167 (mmm-85) cc_final: 0.7151 (mmm-85) REVERT: P 56 LYS cc_start: 0.8883 (ttmt) cc_final: 0.8392 (ttmt) REVERT: P 80 ASN cc_start: 0.7971 (p0) cc_final: 0.7252 (p0) REVERT: P 81 LEU cc_start: 0.8351 (pt) cc_final: 0.8133 (pt) REVERT: Q 4 ASN cc_start: 0.8800 (t0) cc_final: 0.8385 (t0) REVERT: Q 14 LYS cc_start: 0.8102 (mtmm) cc_final: 0.7859 (mtmt) REVERT: Q 33 CYS cc_start: 0.7640 (t) cc_final: 0.7425 (t) REVERT: Q 43 LYS cc_start: 0.8554 (ttpt) cc_final: 0.7830 (tptm) REVERT: Q 56 LEU cc_start: 0.7953 (mt) cc_final: 0.7730 (mt) REVERT: Q 65 TYR cc_start: 0.7557 (t80) cc_final: 0.6984 (t80) REVERT: Q 107 LYS cc_start: 0.7805 (mptt) cc_final: 0.7317 (mmtm) REVERT: R 62 PHE cc_start: 0.6490 (OUTLIER) cc_final: 0.5869 (m-80) REVERT: R 89 ARG cc_start: 0.8563 (mmp80) cc_final: 0.8283 (mmp80) REVERT: R 106 ARG cc_start: 0.8716 (OUTLIER) cc_final: 0.8292 (tpt170) REVERT: R 109 LYS cc_start: 0.9003 (tttp) cc_final: 0.8801 (ttpt) REVERT: S 15 LEU cc_start: 0.8430 (tp) cc_final: 0.8126 (tp) REVERT: S 39 ASP cc_start: 0.8944 (t0) cc_final: 0.8604 (t0) REVERT: S 70 HIS cc_start: 0.8726 (m90) cc_final: 0.8226 (m90) REVERT: S 78 LEU cc_start: 0.8746 (tp) cc_final: 0.8261 (tp) REVERT: S 82 LYS cc_start: 0.8721 (mmmt) cc_final: 0.8014 (mmmm) REVERT: T 57 ARG cc_start: 0.8555 (ttp80) cc_final: 0.8325 (ttp80) REVERT: U 5 ARG cc_start: 0.8112 (ptp90) cc_final: 0.7299 (ptp-110) REVERT: U 9 HIS cc_start: 0.7315 (m90) cc_final: 0.6640 (m90) REVERT: U 18 GLN cc_start: 0.8634 (pt0) cc_final: 0.7681 (pm20) REVERT: U 38 PHE cc_start: 0.8600 (p90) cc_final: 0.7999 (p90) REVERT: U 51 ARG cc_start: 0.8958 (ptm160) cc_final: 0.8497 (ttp-110) REVERT: U 53 ASP cc_start: 0.8804 (t70) cc_final: 0.8342 (t0) REVERT: U 79 ASN cc_start: 0.8333 (m110) cc_final: 0.7611 (t0) REVERT: V 14 ASP cc_start: 0.7617 (t70) cc_final: 0.7151 (t0) REVERT: V 62 GLU cc_start: 0.8096 (tp30) cc_final: 0.7467 (tm-30) REVERT: V 66 LEU cc_start: 0.7269 (OUTLIER) cc_final: 0.6989 (mm) REVERT: W 20 ILE cc_start: 0.8693 (mm) cc_final: 0.8458 (mp) REVERT: W 24 ASP cc_start: 0.7958 (t0) cc_final: 0.7675 (t0) REVERT: X 20 LYS cc_start: 0.9278 (mttm) cc_final: 0.9048 (mttm) REVERT: X 43 MET cc_start: 0.8990 (mtp) cc_final: 0.8130 (mmm) REVERT: X 69 LYS cc_start: 0.8486 (mttp) cc_final: 0.7983 (mtmt) REVERT: X 79 TYR cc_start: 0.6780 (t80) cc_final: 0.6534 (t80) REVERT: Y 27 MET cc_start: 0.9199 (ttm) cc_final: 0.8724 (tpt) REVERT: Y 28 ARG cc_start: 0.9306 (mtm-85) cc_final: 0.9023 (mtp85) REVERT: Y 52 GLU cc_start: 0.8811 (tp30) cc_final: 0.8228 (tp30) REVERT: Y 54 GLN cc_start: 0.8372 (tt0) cc_final: 0.7945 (tm-30) REVERT: Z 30 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7715 (mt-10) REVERT: Z 33 ARG cc_start: 0.7336 (ptt90) cc_final: 0.6502 (ptt90) REVERT: Z 61 ARG cc_start: 0.8808 (ptm-80) cc_final: 0.8601 (ptm-80) REVERT: a 8 MET cc_start: 0.6391 (mpp) cc_final: 0.6074 (mpp) outliers start: 363 outliers final: 261 residues processed: 1930 average time/residue: 1.3657 time to fit residues: 4486.6648 Evaluate side-chains 1937 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 1659 time to evaluate : 6.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 45 ASN Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 177 VAL Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 27 LEU Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 30 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 87 GLN Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 86 GLN Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 104 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain l residue 35 HIS Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 89 SER Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 103 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 49 ASP Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 89 PHE Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 14 GLU Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 129 SER Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 53 LYS Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 42 VAL Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 5 LYS Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain Y residue 57 VAL Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain a residue 217 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 850 optimal weight: 30.0000 chunk 579 optimal weight: 30.0000 chunk 14 optimal weight: 0.9990 chunk 760 optimal weight: 30.0000 chunk 421 optimal weight: 5.9990 chunk 871 optimal weight: 10.0000 chunk 706 optimal weight: 20.0000 chunk 1 optimal weight: 5.9990 chunk 521 optimal weight: 7.9990 chunk 917 optimal weight: 10.0000 chunk 257 optimal weight: 0.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN p 51 ASN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 51 GLN ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 8 ASN ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 38 HIS ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 119 GLN H 68 HIS ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 51 GLN ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 39 GLN T 79 GLN X 55 GLN ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 47 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8131 moved from start: 0.4387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 163217 Z= 0.234 Angle : 0.633 11.299 244200 Z= 0.325 Chirality : 0.036 0.310 31236 Planarity : 0.005 0.060 13083 Dihedral : 23.329 179.101 81771 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 19.88 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.27 % Favored : 89.56 % Rotamer: Outliers : 7.27 % Allowed : 26.28 % Favored : 66.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.42 (0.10), residues: 5919 helix: -0.43 (0.12), residues: 1885 sheet: -2.13 (0.15), residues: 978 loop : -2.20 (0.11), residues: 3056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP m 64 HIS 0.019 0.001 HIS Q 95 PHE 0.025 0.002 PHE z 52 TYR 0.023 0.002 TYR J 127 ARG 0.009 0.001 ARG q 29 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2119 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1762 time to evaluate : 6.675 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: b 113 ASP cc_start: 0.8184 (t0) cc_final: 0.7830 (t0) REVERT: b 160 TYR cc_start: 0.8711 (p90) cc_final: 0.8481 (p90) REVERT: b 204 LEU cc_start: 0.8779 (mt) cc_final: 0.8509 (mt) REVERT: b 212 TRP cc_start: 0.8589 (p90) cc_final: 0.7860 (p90) REVERT: b 254 LYS cc_start: 0.8193 (mmmt) cc_final: 0.7682 (mmmt) REVERT: c 149 ASN cc_start: 0.8068 (t0) cc_final: 0.7776 (t0) REVERT: d 1 MET cc_start: 0.8305 (tpp) cc_final: 0.7715 (tpp) REVERT: d 2 GLU cc_start: 0.8867 (mp0) cc_final: 0.8607 (tm-30) REVERT: d 16 GLU cc_start: 0.8924 (tt0) cc_final: 0.8206 (tp30) REVERT: d 46 GLN cc_start: 0.8724 (OUTLIER) cc_final: 0.8152 (mt0) REVERT: d 111 GLU cc_start: 0.8646 (tp30) cc_final: 0.8384 (tp30) REVERT: d 152 GLU cc_start: 0.8517 (pp20) cc_final: 0.7908 (pp20) REVERT: d 183 PHE cc_start: 0.8280 (m-80) cc_final: 0.7644 (m-80) REVERT: d 185 LYS cc_start: 0.6516 (mmtp) cc_final: 0.6003 (mmtt) REVERT: d 191 ASP cc_start: 0.8787 (t70) cc_final: 0.8403 (t0) REVERT: d 195 GLN cc_start: 0.8476 (mt0) cc_final: 0.8030 (mt0) REVERT: e 3 LEU cc_start: 0.9097 (mt) cc_final: 0.8283 (mt) REVERT: e 21 TYR cc_start: 0.8617 (m-80) cc_final: 0.8080 (m-80) REVERT: e 25 MET cc_start: 0.8593 (mmm) cc_final: 0.7903 (tpp) REVERT: e 37 MET cc_start: 0.7849 (mtt) cc_final: 0.7339 (mtt) REVERT: e 86 CYS cc_start: 0.6793 (OUTLIER) cc_final: 0.6323 (p) REVERT: e 87 LYS cc_start: 0.8395 (tttm) cc_final: 0.7970 (tttt) REVERT: e 99 PHE cc_start: 0.8937 (t80) cc_final: 0.8381 (t80) REVERT: e 100 GLU cc_start: 0.8386 (tt0) cc_final: 0.7850 (tm-30) REVERT: e 139 GLU cc_start: 0.8848 (mp0) cc_final: 0.8638 (mp0) REVERT: e 162 ASP cc_start: 0.7516 (p0) cc_final: 0.7286 (p0) REVERT: f 100 ASN cc_start: 0.9064 (p0) cc_final: 0.8756 (p0) REVERT: f 115 GLN cc_start: 0.7728 (tp-100) cc_final: 0.7422 (tp-100) REVERT: f 116 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7771 (mp) REVERT: f 136 ASP cc_start: 0.8232 (t70) cc_final: 0.7749 (t0) REVERT: f 142 GLN cc_start: 0.8316 (tp40) cc_final: 0.7792 (mm110) REVERT: g 117 LEU cc_start: 0.5986 (OUTLIER) cc_final: 0.4962 (tp) REVERT: g 127 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7335 (tp30) REVERT: h 1 MET cc_start: 0.2227 (OUTLIER) cc_final: -0.1167 (ttp) REVERT: h 123 ILE cc_start: 0.7503 (OUTLIER) cc_final: 0.6896 (tp) REVERT: i 35 MET cc_start: 0.9481 (mmp) cc_final: 0.9244 (pmm) REVERT: i 120 ASP cc_start: 0.8971 (OUTLIER) cc_final: 0.8729 (p0) REVERT: i 124 MET cc_start: 0.3226 (OUTLIER) cc_final: 0.3003 (mmp) REVERT: j 86 GLN cc_start: 0.8908 (OUTLIER) cc_final: 0.8638 (tm-30) REVERT: j 92 MET cc_start: 0.7859 (tpt) cc_final: 0.7616 (tpp) REVERT: j 114 LEU cc_start: 0.9026 (tt) cc_final: 0.8747 (tp) REVERT: j 138 GLN cc_start: 0.8752 (pt0) cc_final: 0.8186 (pm20) REVERT: k 18 ARG cc_start: 0.9004 (mtp85) cc_final: 0.8585 (mtm110) REVERT: k 44 LYS cc_start: 0.8991 (mmtt) cc_final: 0.8718 (mmtt) REVERT: k 87 LEU cc_start: 0.8169 (OUTLIER) cc_final: 0.7869 (mt) REVERT: k 98 ARG cc_start: 0.7234 (mtp180) cc_final: 0.6587 (mtp180) REVERT: l 38 GLN cc_start: 0.8309 (tm-30) cc_final: 0.8063 (tm-30) REVERT: l 58 TYR cc_start: 0.8205 (p90) cc_final: 0.7625 (p90) REVERT: l 101 ILE cc_start: 0.8370 (OUTLIER) cc_final: 0.7235 (tp) REVERT: l 105 ILE cc_start: 0.8706 (mp) cc_final: 0.8346 (mm) REVERT: l 143 GLU cc_start: 0.7301 (pp20) cc_final: 0.6760 (pp20) REVERT: m 17 ASN cc_start: 0.8567 (t0) cc_final: 0.8164 (m-40) REVERT: m 55 ARG cc_start: 0.7983 (mmm160) cc_final: 0.7393 (tpp80) REVERT: m 64 TRP cc_start: 0.8704 (m-10) cc_final: 0.8445 (m-10) REVERT: m 75 GLU cc_start: 0.8324 (pp20) cc_final: 0.7427 (pp20) REVERT: m 104 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7293 (mt-10) REVERT: m 130 PHE cc_start: 0.8957 (t80) cc_final: 0.8274 (t80) REVERT: n 13 ASN cc_start: 0.8834 (p0) cc_final: 0.8575 (p0) REVERT: n 96 ARG cc_start: 0.8021 (ttm170) cc_final: 0.7304 (ttp-170) REVERT: o 48 LEU cc_start: 0.9324 (mp) cc_final: 0.9081 (mm) REVERT: o 62 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8587 (mm) REVERT: p 2 ASN cc_start: 0.7732 (m-40) cc_final: 0.7058 (p0) REVERT: p 3 ILE cc_start: 0.7752 (mp) cc_final: 0.7365 (mp) REVERT: p 12 MET cc_start: 0.8227 (mtm) cc_final: 0.7829 (mtm) REVERT: p 28 LYS cc_start: 0.8806 (mttt) cc_final: 0.8429 (mmtp) REVERT: q 31 TYR cc_start: 0.9047 (t80) cc_final: 0.8424 (t80) REVERT: q 35 PHE cc_start: 0.8793 (t80) cc_final: 0.8552 (t80) REVERT: q 60 TRP cc_start: 0.8499 (m-10) cc_final: 0.7777 (m-90) REVERT: q 70 GLN cc_start: 0.9198 (tt0) cc_final: 0.8804 (tm-30) REVERT: q 105 PHE cc_start: 0.9328 (t80) cc_final: 0.8897 (t80) REVERT: r 60 LYS cc_start: 0.8012 (mttp) cc_final: 0.7710 (ptmt) REVERT: r 83 TYR cc_start: 0.8706 (t80) cc_final: 0.8494 (t80) REVERT: s 8 ARG cc_start: 0.8805 (mtp-110) cc_final: 0.8207 (mtp180) REVERT: s 15 GLN cc_start: 0.8677 (tt0) cc_final: 0.8390 (tt0) REVERT: s 19 LEU cc_start: 0.9183 (mm) cc_final: 0.8875 (mm) REVERT: s 69 LEU cc_start: 0.8129 (tp) cc_final: 0.7816 (tp) REVERT: s 109 ASP cc_start: 0.8105 (p0) cc_final: 0.7609 (p0) REVERT: t 6 ARG cc_start: 0.7816 (tpt170) cc_final: 0.7010 (mpt180) REVERT: t 32 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8343 (mm) REVERT: t 56 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7895 (mm-30) REVERT: t 87 LEU cc_start: 0.9176 (mt) cc_final: 0.8965 (mp) REVERT: u 5 ARG cc_start: 0.8277 (mtt90) cc_final: 0.8053 (mtt90) REVERT: v 7 GLU cc_start: 0.7127 (tm-30) cc_final: 0.6710 (tm-30) REVERT: v 53 LYS cc_start: 0.8716 (mttt) cc_final: 0.8303 (mtmm) REVERT: v 82 TYR cc_start: 0.8151 (p90) cc_final: 0.7779 (p90) REVERT: v 91 PHE cc_start: 0.8178 (m-80) cc_final: 0.7877 (m-80) REVERT: w 16 ARG cc_start: 0.8847 (mpt180) cc_final: 0.8446 (mmt90) REVERT: w 64 LYS cc_start: 0.7876 (tppp) cc_final: 0.7451 (tppp) REVERT: w 66 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7840 (mm-30) REVERT: x 55 MET cc_start: 0.8196 (mmt) cc_final: 0.7741 (mmt) REVERT: x 59 ASP cc_start: 0.9253 (m-30) cc_final: 0.8994 (m-30) REVERT: x 69 GLU cc_start: 0.8546 (tm-30) cc_final: 0.8158 (tm-30) REVERT: y 44 LYS cc_start: 0.8798 (tttp) cc_final: 0.7939 (tptp) REVERT: z 30 ARG cc_start: 0.9038 (ptt90) cc_final: 0.8407 (ptt90) REVERT: B 14 MET cc_start: 0.7858 (mpp) cc_final: 0.7580 (mpp) REVERT: C 18 HIS cc_start: 0.7696 (t-90) cc_final: 0.7464 (t-90) REVERT: D 1 MET cc_start: 0.8642 (OUTLIER) cc_final: 0.8352 (ppp) REVERT: D 4 THR cc_start: 0.8218 (p) cc_final: 0.7865 (t) REVERT: D 6 GLN cc_start: 0.8384 (mm-40) cc_final: 0.8132 (mm110) REVERT: D 21 ARG cc_start: 0.8293 (OUTLIER) cc_final: 0.7926 (mmt-90) REVERT: D 37 LYS cc_start: 0.8774 (tttt) cc_final: 0.7367 (tptt) REVERT: E 34 LYS cc_start: 0.8213 (mmmt) cc_final: 0.7637 (ptmm) REVERT: F 30 GLU cc_start: 0.8230 (tm-30) cc_final: 0.8003 (tm-30) REVERT: G 18 GLN cc_start: 0.8484 (mt0) cc_final: 0.8082 (tp-100) REVERT: G 65 LYS cc_start: 0.8698 (mmmt) cc_final: 0.8319 (mmmt) REVERT: G 67 LEU cc_start: 0.8184 (tp) cc_final: 0.7765 (tp) REVERT: G 90 PHE cc_start: 0.8375 (p90) cc_final: 0.7967 (p90) REVERT: G 91 VAL cc_start: 0.9397 (p) cc_final: 0.9160 (m) REVERT: G 108 GLN cc_start: 0.9001 (mp10) cc_final: 0.8634 (mp10) REVERT: G 112 ARG cc_start: 0.9108 (tpt90) cc_final: 0.8270 (tpp-160) REVERT: G 116 LEU cc_start: 0.9033 (mp) cc_final: 0.8070 (mp) REVERT: G 153 MET cc_start: 0.6472 (tpt) cc_final: 0.6117 (tpt) REVERT: G 167 HIS cc_start: 0.8543 (t-90) cc_final: 0.8293 (t-90) REVERT: G 185 ILE cc_start: 0.8064 (mm) cc_final: 0.7729 (tt) REVERT: H 28 PHE cc_start: 0.8625 (t80) cc_final: 0.8207 (t80) REVERT: H 31 ASN cc_start: 0.8386 (t0) cc_final: 0.7842 (t0) REVERT: H 41 TYR cc_start: 0.7390 (t80) cc_final: 0.7133 (t80) REVERT: H 57 GLU cc_start: 0.7588 (pm20) cc_final: 0.7283 (pm20) REVERT: H 85 LYS cc_start: 0.9390 (tttm) cc_final: 0.9076 (tmtt) REVERT: H 117 ASP cc_start: 0.7155 (OUTLIER) cc_final: 0.6697 (p0) REVERT: H 131 ARG cc_start: 0.8761 (tpt170) cc_final: 0.8119 (tpp80) REVERT: H 163 ARG cc_start: 0.7791 (ptt180) cc_final: 0.7523 (ptt180) REVERT: H 183 TYR cc_start: 0.7621 (t80) cc_final: 0.7087 (t80) REVERT: H 200 TRP cc_start: 0.8537 (m-90) cc_final: 0.8204 (m-90) REVERT: I 35 GLN cc_start: 0.5665 (OUTLIER) cc_final: 0.5436 (pm20) REVERT: I 70 GLN cc_start: 0.8890 (OUTLIER) cc_final: 0.8433 (tm-30) REVERT: I 81 LEU cc_start: 0.8009 (tt) cc_final: 0.7774 (tt) REVERT: I 104 MET cc_start: 0.5752 (tpt) cc_final: 0.4422 (tpt) REVERT: J 11 GLN cc_start: 0.8844 (tp-100) cc_final: 0.8346 (tp-100) REVERT: J 12 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7733 (mt-10) REVERT: J 19 ARG cc_start: 0.7753 (ptm-80) cc_final: 0.6713 (mtt180) REVERT: J 44 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7649 (ttp-110) REVERT: J 70 MET cc_start: 0.8666 (tpt) cc_final: 0.8449 (tpp) REVERT: J 72 ASN cc_start: 0.8235 (m-40) cc_final: 0.7589 (m-40) REVERT: J 131 ASN cc_start: 0.8461 (t0) cc_final: 0.8209 (t0) REVERT: K 82 ASP cc_start: 0.8181 (p0) cc_final: 0.7959 (p0) REVERT: K 90 MET cc_start: 0.8956 (mtt) cc_final: 0.8482 (mtt) REVERT: L 22 LEU cc_start: 0.8455 (OUTLIER) cc_final: 0.8244 (tp) REVERT: L 27 ASN cc_start: 0.9324 (m-40) cc_final: 0.8194 (t0) REVERT: L 41 ILE cc_start: 0.7550 (tt) cc_final: 0.7124 (tt) REVERT: L 49 LEU cc_start: 0.8929 (tp) cc_final: 0.8712 (tp) REVERT: L 77 ARG cc_start: 0.8130 (ttt180) cc_final: 0.7604 (ttt180) REVERT: L 115 MET cc_start: 0.7554 (ttm) cc_final: 0.7199 (ptm) REVERT: M 4 ASP cc_start: 0.8758 (t70) cc_final: 0.8228 (t0) REVERT: M 9 MET cc_start: 0.8685 (ttt) cc_final: 0.7854 (tpt) REVERT: M 13 ILE cc_start: 0.8538 (mt) cc_final: 0.8250 (mt) REVERT: M 26 MET cc_start: 0.7423 (ptp) cc_final: 0.6315 (ptp) REVERT: M 42 GLU cc_start: 0.8336 (tp30) cc_final: 0.7705 (tp30) REVERT: M 66 GLN cc_start: 0.8791 (mm110) cc_final: 0.8505 (mm-40) REVERT: M 88 LYS cc_start: 0.9115 (tmtt) cc_final: 0.8447 (ptpt) REVERT: M 112 ASP cc_start: 0.8767 (p0) cc_final: 0.8410 (p0) REVERT: M 113 ARG cc_start: 0.8159 (ttm-80) cc_final: 0.7876 (ttm170) REVERT: N 45 MET cc_start: 0.8437 (ptp) cc_final: 0.8209 (ptp) REVERT: N 49 GLN cc_start: 0.9566 (mt0) cc_final: 0.9102 (mt0) REVERT: N 60 LEU cc_start: 0.7944 (mt) cc_final: 0.7584 (mt) REVERT: N 63 TYR cc_start: 0.8508 (t80) cc_final: 0.8228 (t80) REVERT: N 88 GLU cc_start: 0.8574 (OUTLIER) cc_final: 0.8036 (pm20) REVERT: N 123 ARG cc_start: 0.8516 (mmt90) cc_final: 0.7884 (mtp85) REVERT: N 128 LYS cc_start: 0.8756 (mtmt) cc_final: 0.8517 (mtmt) REVERT: P 80 ASN cc_start: 0.8103 (p0) cc_final: 0.7425 (p0) REVERT: Q 4 ASN cc_start: 0.8785 (t0) cc_final: 0.8362 (t0) REVERT: Q 13 ARG cc_start: 0.7405 (tmm160) cc_final: 0.6726 (mpt180) REVERT: Q 14 LYS cc_start: 0.8235 (mtmm) cc_final: 0.6977 (mtmt) REVERT: Q 43 LYS cc_start: 0.8518 (ttpt) cc_final: 0.7666 (tptm) REVERT: Q 56 LEU cc_start: 0.7932 (mt) cc_final: 0.7710 (mt) REVERT: Q 107 LYS cc_start: 0.7794 (mptt) cc_final: 0.7306 (mmtm) REVERT: R 10 ASP cc_start: 0.8979 (t70) cc_final: 0.8775 (t0) REVERT: R 12 LYS cc_start: 0.9200 (ptpp) cc_final: 0.8986 (ptpp) REVERT: R 62 PHE cc_start: 0.6514 (OUTLIER) cc_final: 0.5915 (m-80) REVERT: R 89 ARG cc_start: 0.8599 (mmp80) cc_final: 0.8300 (mmp80) REVERT: S 8 ARG cc_start: 0.7284 (tpp-160) cc_final: 0.6955 (tpp-160) REVERT: S 25 GLU cc_start: 0.9157 (pm20) cc_final: 0.8574 (pp20) REVERT: S 78 LEU cc_start: 0.8698 (tp) cc_final: 0.8269 (tp) REVERT: S 82 LYS cc_start: 0.8728 (mmmt) cc_final: 0.7843 (mttp) REVERT: S 97 LYS cc_start: 0.8587 (mmtp) cc_final: 0.8269 (tppt) REVERT: T 61 GLN cc_start: 0.9121 (tp40) cc_final: 0.8539 (tt0) REVERT: U 9 HIS cc_start: 0.7229 (m90) cc_final: 0.6558 (m90) REVERT: U 18 GLN cc_start: 0.8730 (pt0) cc_final: 0.7793 (pm20) REVERT: U 38 PHE cc_start: 0.8554 (p90) cc_final: 0.7959 (p90) REVERT: U 51 ARG cc_start: 0.8967 (ptm160) cc_final: 0.8469 (ttp-110) REVERT: U 79 ASN cc_start: 0.8331 (m110) cc_final: 0.7683 (t0) REVERT: V 14 ASP cc_start: 0.7618 (t70) cc_final: 0.7228 (t0) REVERT: V 15 LYS cc_start: 0.9247 (ptpp) cc_final: 0.8587 (ptmt) REVERT: V 62 GLU cc_start: 0.7902 (tp30) cc_final: 0.7441 (tm-30) REVERT: V 66 LEU cc_start: 0.7126 (OUTLIER) cc_final: 0.6861 (mm) REVERT: V 76 ARG cc_start: 0.8630 (ptt-90) cc_final: 0.8346 (ptp90) REVERT: W 24 ASP cc_start: 0.7958 (t0) cc_final: 0.7721 (t0) REVERT: X 9 PHE cc_start: 0.7340 (t80) cc_final: 0.6936 (t80) REVERT: X 43 MET cc_start: 0.9023 (mtp) cc_final: 0.8226 (mmm) REVERT: X 65 MET cc_start: 0.8160 (mtt) cc_final: 0.7446 (mtp) REVERT: X 79 TYR cc_start: 0.6995 (t80) cc_final: 0.6714 (t80) REVERT: Y 12 GLN cc_start: 0.8817 (mt0) cc_final: 0.8590 (mt0) REVERT: Y 24 ARG cc_start: 0.8754 (ttm-80) cc_final: 0.8535 (ttm110) REVERT: Y 27 MET cc_start: 0.9215 (ttm) cc_final: 0.8736 (tpt) REVERT: Y 28 ARG cc_start: 0.9092 (mtm-85) cc_final: 0.8839 (mtp85) REVERT: Y 30 PHE cc_start: 0.8498 (m-10) cc_final: 0.8291 (m-10) REVERT: Y 52 GLU cc_start: 0.8809 (tp30) cc_final: 0.8235 (tp30) REVERT: Y 54 GLN cc_start: 0.8303 (tt0) cc_final: 0.7915 (tm-30) REVERT: Y 59 ARG cc_start: 0.8800 (mtp-110) cc_final: 0.8234 (mtp-110) REVERT: Y 70 LYS cc_start: 0.8328 (ptpt) cc_final: 0.8094 (mttp) REVERT: Z 30 GLU cc_start: 0.8191 (mt-10) cc_final: 0.7813 (mt-10) REVERT: Z 33 ARG cc_start: 0.7500 (ptt90) cc_final: 0.6771 (ptt90) REVERT: a 8 MET cc_start: 0.6547 (mpp) cc_final: 0.6167 (mpp) REVERT: a 56 ASP cc_start: 0.7830 (OUTLIER) cc_final: 0.7098 (p0) outliers start: 357 outliers final: 263 residues processed: 1924 average time/residue: 1.4129 time to fit residues: 4676.6339 Evaluate side-chains 1960 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1672 time to evaluate : 6.535 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 45 ASN Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 39 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain d residue 15 SER Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain i residue 124 MET Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 32 LEU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 86 GLN Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 89 SER Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 26 GLU Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain q residue 51 GLN Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 103 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 5 GLU Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 21 ARG Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 48 MET Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 55 GLU Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 44 ARG Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 86 LEU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 104 ASN Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain X residue 5 LYS Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain a residue 217 THR Chi-restraints excluded: chain a residue 224 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 343 optimal weight: 6.9990 chunk 920 optimal weight: 20.0000 chunk 201 optimal weight: 8.9990 chunk 599 optimal weight: 30.0000 chunk 252 optimal weight: 0.0470 chunk 1022 optimal weight: 20.0000 chunk 848 optimal weight: 10.0000 chunk 473 optimal weight: 0.8980 chunk 85 optimal weight: 20.0000 chunk 338 optimal weight: 40.0000 chunk 536 optimal weight: 8.9990 overall best weight: 5.1884 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 45 ASN ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN p 51 ASN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 119 GLN ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 51 GLN ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 ASN L 141 HIS ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 39 GLN T 79 GLN W 30 ASN ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8143 moved from start: 0.4631 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 163217 Z= 0.266 Angle : 0.656 13.516 244200 Z= 0.336 Chirality : 0.037 0.327 31236 Planarity : 0.005 0.060 13083 Dihedral : 23.370 179.873 81771 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 21.14 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.10 % Favored : 89.73 % Rotamer: Outliers : 7.88 % Allowed : 27.09 % Favored : 65.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.10), residues: 5919 helix: -0.38 (0.12), residues: 1875 sheet: -2.05 (0.15), residues: 997 loop : -2.14 (0.11), residues: 3047 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP m 64 HIS 0.011 0.001 HIS r 12 PHE 0.029 0.002 PHE Y 50 TYR 0.028 0.002 TYR J 127 ARG 0.011 0.001 ARG V 39 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2093 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1706 time to evaluate : 6.657 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: b 113 ASP cc_start: 0.8222 (t0) cc_final: 0.7883 (t0) REVERT: b 160 TYR cc_start: 0.8726 (p90) cc_final: 0.8481 (p90) REVERT: b 254 LYS cc_start: 0.8056 (mmmt) cc_final: 0.7817 (mmmt) REVERT: c 149 ASN cc_start: 0.8072 (t0) cc_final: 0.7777 (t0) REVERT: d 1 MET cc_start: 0.8201 (tpp) cc_final: 0.7627 (tpp) REVERT: d 2 GLU cc_start: 0.8864 (mp0) cc_final: 0.8630 (tm-30) REVERT: d 16 GLU cc_start: 0.8933 (tt0) cc_final: 0.8203 (tp30) REVERT: d 46 GLN cc_start: 0.8723 (OUTLIER) cc_final: 0.8266 (mt0) REVERT: d 94 GLN cc_start: 0.7949 (OUTLIER) cc_final: 0.7177 (pm20) REVERT: d 111 GLU cc_start: 0.8645 (tp30) cc_final: 0.8377 (tp30) REVERT: d 152 GLU cc_start: 0.8526 (pp20) cc_final: 0.7925 (pp20) REVERT: d 183 PHE cc_start: 0.8280 (m-80) cc_final: 0.7654 (m-80) REVERT: d 185 LYS cc_start: 0.6524 (mmtp) cc_final: 0.6012 (mmtt) REVERT: d 191 ASP cc_start: 0.8812 (t70) cc_final: 0.8448 (t0) REVERT: d 195 GLN cc_start: 0.8468 (mt0) cc_final: 0.8028 (mt0) REVERT: e 3 LEU cc_start: 0.9116 (mt) cc_final: 0.8274 (mt) REVERT: e 16 MET cc_start: 0.8534 (mmm) cc_final: 0.8173 (mmm) REVERT: e 21 TYR cc_start: 0.8624 (m-80) cc_final: 0.7902 (m-80) REVERT: e 25 MET cc_start: 0.8616 (mmm) cc_final: 0.7945 (tpp) REVERT: e 37 MET cc_start: 0.7851 (mtt) cc_final: 0.7335 (mtt) REVERT: e 86 CYS cc_start: 0.6906 (OUTLIER) cc_final: 0.6462 (p) REVERT: e 99 PHE cc_start: 0.8939 (t80) cc_final: 0.8342 (t80) REVERT: e 100 GLU cc_start: 0.8368 (tt0) cc_final: 0.7843 (tm-30) REVERT: e 149 ARG cc_start: 0.8573 (OUTLIER) cc_final: 0.8317 (ttp80) REVERT: f 63 GLN cc_start: 0.8821 (tt0) cc_final: 0.8393 (tt0) REVERT: f 100 ASN cc_start: 0.9081 (p0) cc_final: 0.8743 (p0) REVERT: f 116 LEU cc_start: 0.8122 (OUTLIER) cc_final: 0.7764 (mp) REVERT: f 136 ASP cc_start: 0.8258 (t70) cc_final: 0.7753 (t0) REVERT: f 142 GLN cc_start: 0.8200 (tp40) cc_final: 0.7650 (mm110) REVERT: g 117 LEU cc_start: 0.5893 (OUTLIER) cc_final: 0.4837 (tp) REVERT: g 127 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7196 (tp30) REVERT: h 1 MET cc_start: 0.2036 (OUTLIER) cc_final: -0.1325 (ttp) REVERT: h 123 ILE cc_start: 0.7507 (OUTLIER) cc_final: 0.6900 (tp) REVERT: i 35 MET cc_start: 0.9505 (mmp) cc_final: 0.9204 (pmm) REVERT: j 12 LYS cc_start: 0.8557 (mmmm) cc_final: 0.7964 (mmtt) REVERT: j 39 LYS cc_start: 0.8716 (mttt) cc_final: 0.8402 (mttt) REVERT: j 86 GLN cc_start: 0.8888 (OUTLIER) cc_final: 0.8629 (tm-30) REVERT: j 92 MET cc_start: 0.7884 (tpt) cc_final: 0.7651 (tpp) REVERT: j 138 GLN cc_start: 0.8779 (pt0) cc_final: 0.8141 (pm20) REVERT: k 18 ARG cc_start: 0.8979 (mtp85) cc_final: 0.8536 (mtm110) REVERT: k 44 LYS cc_start: 0.8855 (mmtt) cc_final: 0.8632 (mmtt) REVERT: k 87 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.8019 (mt) REVERT: k 93 GLN cc_start: 0.8762 (mp10) cc_final: 0.8412 (mp10) REVERT: k 98 ARG cc_start: 0.7218 (mtp180) cc_final: 0.6496 (mtp180) REVERT: l 38 GLN cc_start: 0.8332 (tm-30) cc_final: 0.8096 (tm-30) REVERT: l 58 TYR cc_start: 0.8220 (p90) cc_final: 0.7612 (p90) REVERT: l 143 GLU cc_start: 0.7420 (pp20) cc_final: 0.6856 (pp20) REVERT: m 17 ASN cc_start: 0.8830 (t0) cc_final: 0.8480 (m-40) REVERT: m 55 ARG cc_start: 0.8046 (mmm160) cc_final: 0.7557 (mmm160) REVERT: m 64 TRP cc_start: 0.8877 (m-10) cc_final: 0.8565 (m-10) REVERT: m 75 GLU cc_start: 0.8441 (pp20) cc_final: 0.7403 (pp20) REVERT: m 104 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7420 (mt-10) REVERT: m 115 GLU cc_start: 0.8854 (pm20) cc_final: 0.8632 (pm20) REVERT: m 130 PHE cc_start: 0.8942 (t80) cc_final: 0.8403 (t80) REVERT: n 13 ASN cc_start: 0.8837 (p0) cc_final: 0.8575 (p0) REVERT: n 40 LYS cc_start: 0.8250 (mttp) cc_final: 0.8022 (mttp) REVERT: n 96 ARG cc_start: 0.7972 (ttm170) cc_final: 0.7306 (ttp-170) REVERT: o 48 LEU cc_start: 0.9351 (mp) cc_final: 0.9095 (mm) REVERT: o 56 LYS cc_start: 0.8607 (ptmm) cc_final: 0.7640 (tppt) REVERT: o 62 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8561 (mm) REVERT: p 2 ASN cc_start: 0.7747 (m-40) cc_final: 0.7040 (p0) REVERT: p 3 ILE cc_start: 0.7757 (mp) cc_final: 0.7321 (mp) REVERT: p 12 MET cc_start: 0.8184 (mtm) cc_final: 0.7863 (mtm) REVERT: p 28 LYS cc_start: 0.8831 (mttt) cc_final: 0.8451 (mmtp) REVERT: q 31 TYR cc_start: 0.9050 (t80) cc_final: 0.8598 (t80) REVERT: q 51 GLN cc_start: 0.9077 (mm-40) cc_final: 0.8376 (mt0) REVERT: q 60 TRP cc_start: 0.8481 (m-10) cc_final: 0.7719 (m-90) REVERT: q 70 GLN cc_start: 0.9237 (tt0) cc_final: 0.8839 (tm-30) REVERT: q 105 PHE cc_start: 0.9319 (t80) cc_final: 0.8860 (t80) REVERT: r 60 LYS cc_start: 0.8008 (mttp) cc_final: 0.7689 (ptmt) REVERT: r 85 LYS cc_start: 0.7944 (mmtt) cc_final: 0.7623 (mmmm) REVERT: s 8 ARG cc_start: 0.8782 (mtp180) cc_final: 0.8102 (mtp180) REVERT: s 19 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8751 (mm) REVERT: s 69 LEU cc_start: 0.8249 (tp) cc_final: 0.7930 (tp) REVERT: s 109 ASP cc_start: 0.8098 (p0) cc_final: 0.7549 (p0) REVERT: t 6 ARG cc_start: 0.7837 (tpt170) cc_final: 0.7110 (mpt-90) REVERT: t 56 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7916 (mm-30) REVERT: u 5 ARG cc_start: 0.8293 (mtt90) cc_final: 0.8076 (mtt90) REVERT: u 32 LYS cc_start: 0.9076 (mttt) cc_final: 0.8578 (mtmm) REVERT: v 7 GLU cc_start: 0.7137 (tm-30) cc_final: 0.6678 (tm-30) REVERT: v 53 LYS cc_start: 0.8630 (mttt) cc_final: 0.8207 (mtmm) REVERT: v 79 ARG cc_start: 0.8713 (OUTLIER) cc_final: 0.8113 (ttp-170) REVERT: v 91 PHE cc_start: 0.8181 (m-80) cc_final: 0.7941 (m-80) REVERT: w 16 ARG cc_start: 0.8850 (mpt180) cc_final: 0.8485 (mmt90) REVERT: w 64 LYS cc_start: 0.7812 (tppp) cc_final: 0.7432 (tppp) REVERT: w 66 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7832 (mm-30) REVERT: x 55 MET cc_start: 0.8273 (mmt) cc_final: 0.7464 (mmt) REVERT: x 59 ASP cc_start: 0.9118 (m-30) cc_final: 0.8909 (m-30) REVERT: x 69 GLU cc_start: 0.8603 (tm-30) cc_final: 0.8255 (tm-30) REVERT: y 2 LYS cc_start: 0.7360 (tmtt) cc_final: 0.7045 (tttm) REVERT: y 38 GLN cc_start: 0.8724 (mm-40) cc_final: 0.8461 (mm-40) REVERT: y 44 LYS cc_start: 0.9055 (tttp) cc_final: 0.8246 (tptp) REVERT: y 47 ARG cc_start: 0.8483 (mtp180) cc_final: 0.7587 (mpp-170) REVERT: z 30 ARG cc_start: 0.9135 (ptt90) cc_final: 0.8472 (ptt90) REVERT: B 14 MET cc_start: 0.7888 (mpp) cc_final: 0.7574 (mpp) REVERT: C 18 HIS cc_start: 0.7426 (t-90) cc_final: 0.7199 (t-90) REVERT: D 4 THR cc_start: 0.8197 (p) cc_final: 0.7829 (t) REVERT: D 6 GLN cc_start: 0.8391 (mm-40) cc_final: 0.8145 (mm110) REVERT: D 37 LYS cc_start: 0.8706 (tttt) cc_final: 0.7286 (tptt) REVERT: E 34 LYS cc_start: 0.8209 (mmmt) cc_final: 0.7582 (ptmm) REVERT: E 39 ARG cc_start: 0.8278 (OUTLIER) cc_final: 0.7612 (ttt180) REVERT: F 30 GLU cc_start: 0.8070 (tm-30) cc_final: 0.7818 (tm-30) REVERT: G 18 GLN cc_start: 0.8417 (mt0) cc_final: 0.8164 (tp40) REVERT: G 65 LYS cc_start: 0.8730 (mmmt) cc_final: 0.8392 (mmmt) REVERT: G 67 LEU cc_start: 0.8197 (tp) cc_final: 0.7914 (tp) REVERT: G 90 PHE cc_start: 0.8483 (p90) cc_final: 0.8121 (p90) REVERT: G 108 GLN cc_start: 0.9002 (mp10) cc_final: 0.8644 (mp10) REVERT: G 112 ARG cc_start: 0.9107 (tpt90) cc_final: 0.8254 (tpp-160) REVERT: G 116 LEU cc_start: 0.9045 (mp) cc_final: 0.7975 (mp) REVERT: G 136 ARG cc_start: 0.8939 (mtm180) cc_final: 0.8352 (mtm110) REVERT: G 185 ILE cc_start: 0.8069 (mm) cc_final: 0.7623 (tt) REVERT: H 15 LYS cc_start: 0.8198 (mmmt) cc_final: 0.7993 (mmtt) REVERT: H 28 PHE cc_start: 0.8614 (t80) cc_final: 0.8113 (t80) REVERT: H 31 ASN cc_start: 0.8299 (t0) cc_final: 0.7830 (t0) REVERT: H 57 GLU cc_start: 0.7648 (pm20) cc_final: 0.7340 (pm20) REVERT: H 117 ASP cc_start: 0.7051 (OUTLIER) cc_final: 0.6595 (p0) REVERT: H 131 ARG cc_start: 0.8753 (tpt170) cc_final: 0.8078 (tpp80) REVERT: H 163 ARG cc_start: 0.7809 (ptt180) cc_final: 0.7533 (ptt180) REVERT: H 183 TYR cc_start: 0.7624 (t80) cc_final: 0.6998 (t80) REVERT: H 200 TRP cc_start: 0.8540 (m-90) cc_final: 0.8179 (m-90) REVERT: I 35 GLN cc_start: 0.5682 (OUTLIER) cc_final: 0.5460 (pm20) REVERT: I 70 GLN cc_start: 0.8878 (OUTLIER) cc_final: 0.8373 (tm-30) REVERT: I 104 MET cc_start: 0.5695 (tpt) cc_final: 0.4382 (tpt) REVERT: J 11 GLN cc_start: 0.8834 (tp-100) cc_final: 0.8339 (tp-100) REVERT: J 12 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7724 (mt-10) REVERT: J 19 ARG cc_start: 0.7931 (ptm-80) cc_final: 0.6841 (mtt180) REVERT: J 44 ARG cc_start: 0.7884 (OUTLIER) cc_final: 0.7622 (ttp-110) REVERT: J 70 MET cc_start: 0.8559 (tpt) cc_final: 0.8327 (mmm) REVERT: J 96 GLN cc_start: 0.9083 (mt0) cc_final: 0.8807 (mt0) REVERT: K 53 LYS cc_start: 0.7596 (mptp) cc_final: 0.7133 (mmtm) REVERT: K 90 MET cc_start: 0.9070 (mtt) cc_final: 0.8722 (mtt) REVERT: L 22 LEU cc_start: 0.8450 (OUTLIER) cc_final: 0.8228 (tp) REVERT: L 27 ASN cc_start: 0.9331 (m-40) cc_final: 0.8225 (t0) REVERT: L 41 ILE cc_start: 0.7631 (tt) cc_final: 0.7228 (tt) REVERT: L 49 LEU cc_start: 0.8950 (tp) cc_final: 0.8744 (tp) REVERT: L 77 ARG cc_start: 0.8206 (ttt180) cc_final: 0.7694 (ttt180) REVERT: L 108 ARG cc_start: 0.8820 (mmt180) cc_final: 0.8383 (mmm160) REVERT: L 115 MET cc_start: 0.7665 (ttm) cc_final: 0.7231 (ptm) REVERT: M 4 ASP cc_start: 0.8749 (t70) cc_final: 0.8216 (t0) REVERT: M 42 GLU cc_start: 0.8389 (tp30) cc_final: 0.7845 (tp30) REVERT: M 66 GLN cc_start: 0.8804 (mm110) cc_final: 0.8503 (mm-40) REVERT: M 88 LYS cc_start: 0.9119 (tmtt) cc_final: 0.8427 (ptpp) REVERT: M 112 ASP cc_start: 0.8834 (p0) cc_final: 0.8504 (p0) REVERT: N 45 MET cc_start: 0.8401 (ptp) cc_final: 0.8174 (ptp) REVERT: N 49 GLN cc_start: 0.9515 (mt0) cc_final: 0.9014 (mt0) REVERT: N 60 LEU cc_start: 0.7935 (mt) cc_final: 0.7574 (mt) REVERT: N 63 TYR cc_start: 0.8509 (t80) cc_final: 0.8224 (t80) REVERT: N 88 GLU cc_start: 0.8626 (OUTLIER) cc_final: 0.8044 (pm20) REVERT: N 123 ARG cc_start: 0.8538 (mmt90) cc_final: 0.7916 (mtp85) REVERT: N 127 SER cc_start: 0.9331 (p) cc_final: 0.9076 (t) REVERT: P 12 ARG cc_start: 0.2414 (mtm-85) cc_final: 0.2187 (mtm-85) REVERT: P 80 ASN cc_start: 0.8093 (p0) cc_final: 0.7453 (p0) REVERT: Q 4 ASN cc_start: 0.8774 (t0) cc_final: 0.8344 (t0) REVERT: Q 13 ARG cc_start: 0.7490 (tmm160) cc_final: 0.6808 (mpt180) REVERT: Q 14 LYS cc_start: 0.8259 (mtmm) cc_final: 0.7002 (mtmt) REVERT: Q 43 LYS cc_start: 0.8584 (ttpt) cc_final: 0.7866 (tptm) REVERT: Q 56 LEU cc_start: 0.7934 (mt) cc_final: 0.7674 (mt) REVERT: Q 107 LYS cc_start: 0.7765 (mptt) cc_final: 0.7265 (mmtm) REVERT: R 10 ASP cc_start: 0.8941 (t70) cc_final: 0.8713 (t70) REVERT: R 12 LYS cc_start: 0.9113 (ptpp) cc_final: 0.8803 (ptpp) REVERT: R 62 PHE cc_start: 0.6382 (OUTLIER) cc_final: 0.5772 (m-80) REVERT: R 89 ARG cc_start: 0.8484 (mmp80) cc_final: 0.8260 (mmp80) REVERT: S 8 ARG cc_start: 0.7295 (tpp-160) cc_final: 0.7016 (tpp-160) REVERT: S 25 GLU cc_start: 0.9141 (pm20) cc_final: 0.8623 (pp20) REVERT: S 78 LEU cc_start: 0.8611 (tp) cc_final: 0.8185 (tp) REVERT: S 82 LYS cc_start: 0.8742 (mmmt) cc_final: 0.7777 (mttp) REVERT: T 47 LYS cc_start: 0.7907 (tptt) cc_final: 0.7554 (tptt) REVERT: U 9 HIS cc_start: 0.7248 (m90) cc_final: 0.6539 (m90) REVERT: U 18 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.7692 (pm20) REVERT: U 38 PHE cc_start: 0.8551 (p90) cc_final: 0.8021 (p90) REVERT: U 51 ARG cc_start: 0.8963 (ptm160) cc_final: 0.8418 (ttp-110) REVERT: U 79 ASN cc_start: 0.8482 (m110) cc_final: 0.7828 (t0) REVERT: V 14 ASP cc_start: 0.7647 (t70) cc_final: 0.7215 (t0) REVERT: V 15 LYS cc_start: 0.9276 (ptpp) cc_final: 0.8723 (ptmt) REVERT: V 62 GLU cc_start: 0.7890 (tp30) cc_final: 0.7430 (tm-30) REVERT: V 66 LEU cc_start: 0.7176 (OUTLIER) cc_final: 0.6886 (mm) REVERT: V 76 ARG cc_start: 0.8613 (ptt-90) cc_final: 0.8332 (ptp90) REVERT: W 24 ASP cc_start: 0.8021 (t0) cc_final: 0.7799 (t0) REVERT: X 9 PHE cc_start: 0.7424 (t80) cc_final: 0.7092 (t80) REVERT: X 43 MET cc_start: 0.9052 (mtp) cc_final: 0.8261 (mmm) REVERT: X 79 TYR cc_start: 0.7070 (t80) cc_final: 0.6761 (t80) REVERT: Y 12 GLN cc_start: 0.8825 (mt0) cc_final: 0.8584 (mt0) REVERT: Y 15 LYS cc_start: 0.8399 (ptmm) cc_final: 0.8153 (ptmm) REVERT: Y 27 MET cc_start: 0.9211 (ttm) cc_final: 0.8731 (tpt) REVERT: Y 52 GLU cc_start: 0.8820 (tp30) cc_final: 0.8249 (tp30) REVERT: Y 54 GLN cc_start: 0.8372 (tt0) cc_final: 0.7947 (tm-30) REVERT: Y 59 ARG cc_start: 0.8801 (mtp-110) cc_final: 0.8264 (mtp-110) REVERT: Y 70 LYS cc_start: 0.8258 (ptpt) cc_final: 0.7949 (mttp) REVERT: Z 30 GLU cc_start: 0.8148 (mt-10) cc_final: 0.7611 (mt-10) REVERT: a 8 MET cc_start: 0.6617 (mpp) cc_final: 0.6217 (mpp) REVERT: a 56 ASP cc_start: 0.7913 (OUTLIER) cc_final: 0.7185 (p0) outliers start: 387 outliers final: 301 residues processed: 1881 average time/residue: 1.3406 time to fit residues: 4320.1729 Evaluate side-chains 1969 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 326 poor density : 1643 time to evaluate : 6.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 255 LYS Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 15 PHE Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain d residue 15 SER Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 41 GLU Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 128 SER Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 149 ARG Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 10 THR Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 86 GLN Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 31 ARG Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 19 LEU Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 112 LEU Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 89 SER Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 62 LEU Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain s residue 103 ILE Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain y residue 17 GLU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain C residue 20 TYR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 55 GLU Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 70 GLN Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 44 ARG Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain L residue 132 THR Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 86 LEU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 64 VAL Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 18 GLN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain X residue 5 LYS Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain a residue 217 THR Chi-restraints excluded: chain a residue 224 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 986 optimal weight: 10.0000 chunk 115 optimal weight: 50.0000 chunk 582 optimal weight: 10.0000 chunk 746 optimal weight: 20.0000 chunk 578 optimal weight: 10.0000 chunk 860 optimal weight: 10.0000 chunk 571 optimal weight: 9.9990 chunk 1018 optimal weight: 10.0000 chunk 637 optimal weight: 10.0000 chunk 621 optimal weight: 30.0000 chunk 470 optimal weight: 5.9990 overall best weight: 9.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 45 ASN ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 225 ASN ** b 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 67 HIS ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 73 ASN ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN p 51 ASN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 57 ASN ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 184 ASN ** I 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 125 ASN ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 51 GLN ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8207 moved from start: 0.5097 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.083 163217 Z= 0.437 Angle : 0.816 14.573 244200 Z= 0.411 Chirality : 0.043 0.323 31236 Planarity : 0.006 0.063 13083 Dihedral : 23.642 175.815 81771 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 28.92 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.10 % Favored : 87.73 % Rotamer: Outliers : 9.13 % Allowed : 27.24 % Favored : 63.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.60 (0.10), residues: 5919 helix: -0.66 (0.12), residues: 1883 sheet: -2.14 (0.16), residues: 939 loop : -2.29 (0.10), residues: 3097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.003 TRP G 95 HIS 0.016 0.002 HIS j 80 PHE 0.030 0.003 PHE H 36 TYR 0.030 0.003 TYR W 31 ARG 0.023 0.001 ARG V 39 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2106 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 448 poor density : 1658 time to evaluate : 6.622 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: b 113 ASP cc_start: 0.8374 (t0) cc_final: 0.7993 (t0) REVERT: b 134 ILE cc_start: 0.8717 (OUTLIER) cc_final: 0.8409 (mp) REVERT: b 160 TYR cc_start: 0.8868 (p90) cc_final: 0.8565 (p90) REVERT: b 204 LEU cc_start: 0.8940 (mt) cc_final: 0.8526 (mp) REVERT: c 59 ARG cc_start: 0.7326 (tpt170) cc_final: 0.6918 (mmt-90) REVERT: c 149 ASN cc_start: 0.7996 (t0) cc_final: 0.7696 (t0) REVERT: d 94 GLN cc_start: 0.8002 (OUTLIER) cc_final: 0.7273 (pm20) REVERT: d 183 PHE cc_start: 0.8287 (m-80) cc_final: 0.7503 (m-80) REVERT: d 185 LYS cc_start: 0.6883 (mmtp) cc_final: 0.6577 (mmmt) REVERT: d 191 ASP cc_start: 0.8795 (t70) cc_final: 0.8368 (t0) REVERT: d 195 GLN cc_start: 0.8381 (mt0) cc_final: 0.7855 (mt0) REVERT: e 3 LEU cc_start: 0.9165 (mt) cc_final: 0.8261 (mt) REVERT: e 21 TYR cc_start: 0.8696 (m-80) cc_final: 0.7914 (m-80) REVERT: e 25 MET cc_start: 0.8637 (mmm) cc_final: 0.7978 (tpp) REVERT: e 37 MET cc_start: 0.8072 (mtt) cc_final: 0.7538 (mtt) REVERT: e 86 CYS cc_start: 0.7204 (OUTLIER) cc_final: 0.6933 (p) REVERT: e 99 PHE cc_start: 0.8937 (t80) cc_final: 0.8304 (t80) REVERT: e 100 GLU cc_start: 0.8414 (tt0) cc_final: 0.7910 (tm-30) REVERT: e 113 PHE cc_start: 0.7122 (t80) cc_final: 0.6318 (t80) REVERT: f 55 ASP cc_start: 0.8189 (p0) cc_final: 0.7831 (p0) REVERT: f 57 TYR cc_start: 0.6100 (OUTLIER) cc_final: 0.5380 (m-80) REVERT: f 63 GLN cc_start: 0.8781 (tt0) cc_final: 0.8332 (tt0) REVERT: f 100 ASN cc_start: 0.9110 (p0) cc_final: 0.8868 (p0) REVERT: f 115 GLN cc_start: 0.7546 (tp-100) cc_final: 0.7162 (tp-100) REVERT: f 133 LYS cc_start: 0.9175 (tptp) cc_final: 0.8489 (tppt) REVERT: f 136 ASP cc_start: 0.8258 (t70) cc_final: 0.7891 (t0) REVERT: f 142 GLN cc_start: 0.8228 (tp40) cc_final: 0.7717 (mm110) REVERT: g 117 LEU cc_start: 0.5904 (OUTLIER) cc_final: 0.4841 (tp) REVERT: g 127 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7212 (tp30) REVERT: h 1 MET cc_start: 0.2303 (OUTLIER) cc_final: -0.0360 (ttp) REVERT: h 123 ILE cc_start: 0.7518 (OUTLIER) cc_final: 0.6915 (tp) REVERT: i 35 MET cc_start: 0.9500 (mmp) cc_final: 0.9173 (pmm) REVERT: i 120 ASP cc_start: 0.9017 (OUTLIER) cc_final: 0.8741 (p0) REVERT: j 39 LYS cc_start: 0.8797 (mttt) cc_final: 0.8448 (mttt) REVERT: j 90 GLU cc_start: 0.8795 (mt-10) cc_final: 0.8431 (mm-30) REVERT: j 92 MET cc_start: 0.8069 (tpt) cc_final: 0.7737 (tpp) REVERT: j 138 GLN cc_start: 0.8733 (pt0) cc_final: 0.8015 (pm20) REVERT: k 18 ARG cc_start: 0.9002 (mtp85) cc_final: 0.8551 (mtp85) REVERT: k 44 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8665 (mmtt) REVERT: k 87 LEU cc_start: 0.8338 (OUTLIER) cc_final: 0.8103 (mt) REVERT: k 93 GLN cc_start: 0.8748 (mp10) cc_final: 0.8315 (mp10) REVERT: k 98 ARG cc_start: 0.7273 (mtp180) cc_final: 0.6625 (mtp180) REVERT: l 38 GLN cc_start: 0.8475 (tm-30) cc_final: 0.8224 (tm-30) REVERT: l 58 TYR cc_start: 0.8200 (p90) cc_final: 0.7354 (p90) REVERT: m 11 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8311 (mtpt) REVERT: m 17 ASN cc_start: 0.8861 (t0) cc_final: 0.8523 (m-40) REVERT: m 26 VAL cc_start: 0.8300 (OUTLIER) cc_final: 0.7969 (p) REVERT: m 55 ARG cc_start: 0.8157 (mmm160) cc_final: 0.7703 (mmm160) REVERT: m 64 TRP cc_start: 0.8961 (m-10) cc_final: 0.8482 (m-10) REVERT: m 75 GLU cc_start: 0.8277 (pp20) cc_final: 0.7405 (pp20) REVERT: m 104 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7485 (mt-10) REVERT: n 13 ASN cc_start: 0.8991 (p0) cc_final: 0.8693 (p0) REVERT: n 32 GLU cc_start: 0.7388 (tt0) cc_final: 0.6564 (tp30) REVERT: n 96 ARG cc_start: 0.8020 (ttm170) cc_final: 0.7402 (ttp-170) REVERT: o 52 SER cc_start: 0.7675 (m) cc_final: 0.7229 (p) REVERT: o 56 LYS cc_start: 0.8569 (ptmm) cc_final: 0.7632 (tppt) REVERT: p 2 ASN cc_start: 0.7734 (m-40) cc_final: 0.7104 (p0) REVERT: p 3 ILE cc_start: 0.7670 (mp) cc_final: 0.7277 (mp) REVERT: p 12 MET cc_start: 0.8264 (mtm) cc_final: 0.7817 (mtm) REVERT: p 13 LYS cc_start: 0.8870 (mtmm) cc_final: 0.8638 (ptpp) REVERT: p 28 LYS cc_start: 0.8887 (mttt) cc_final: 0.8462 (mmtp) REVERT: q 60 TRP cc_start: 0.8584 (m-10) cc_final: 0.7797 (m-90) REVERT: q 70 GLN cc_start: 0.9253 (tt0) cc_final: 0.8854 (tm-30) REVERT: q 90 ASP cc_start: 0.7274 (OUTLIER) cc_final: 0.7062 (p0) REVERT: q 105 PHE cc_start: 0.9338 (t80) cc_final: 0.8932 (t80) REVERT: r 16 GLU cc_start: 0.8140 (mt-10) cc_final: 0.7019 (mm-30) REVERT: r 81 LYS cc_start: 0.9009 (mmtm) cc_final: 0.8146 (mmtp) REVERT: r 90 ARG cc_start: 0.8869 (mtp180) cc_final: 0.8571 (mtp180) REVERT: s 8 ARG cc_start: 0.8535 (mtp180) cc_final: 0.7931 (mtp180) REVERT: s 15 GLN cc_start: 0.8774 (tt0) cc_final: 0.8397 (tt0) REVERT: s 19 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8709 (mm) REVERT: s 69 LEU cc_start: 0.8011 (tp) cc_final: 0.7779 (tp) REVERT: s 109 ASP cc_start: 0.8233 (p0) cc_final: 0.7667 (p0) REVERT: t 6 ARG cc_start: 0.7860 (tpt170) cc_final: 0.7197 (mpt180) REVERT: t 32 LEU cc_start: 0.8586 (mm) cc_final: 0.8194 (pt) REVERT: t 56 GLU cc_start: 0.8145 (mm-30) cc_final: 0.7599 (mm-30) REVERT: t 79 ASP cc_start: 0.9007 (p0) cc_final: 0.8797 (p0) REVERT: t 87 LEU cc_start: 0.9213 (mp) cc_final: 0.8640 (mp) REVERT: u 5 ARG cc_start: 0.8262 (mtt90) cc_final: 0.7869 (mtt90) REVERT: v 7 GLU cc_start: 0.6926 (tm-30) cc_final: 0.6413 (tm-30) REVERT: v 53 LYS cc_start: 0.8669 (mttt) cc_final: 0.8240 (mtmm) REVERT: v 79 ARG cc_start: 0.8904 (OUTLIER) cc_final: 0.8351 (ttp-170) REVERT: v 91 PHE cc_start: 0.8232 (m-80) cc_final: 0.7942 (m-80) REVERT: w 15 LYS cc_start: 0.7991 (mmtm) cc_final: 0.7534 (mptt) REVERT: w 16 ARG cc_start: 0.8895 (mpt180) cc_final: 0.8516 (mmt90) REVERT: w 64 LYS cc_start: 0.7918 (tppp) cc_final: 0.7520 (tppp) REVERT: x 59 ASP cc_start: 0.9198 (m-30) cc_final: 0.8995 (m-30) REVERT: y 2 LYS cc_start: 0.7460 (tmtt) cc_final: 0.7137 (tttm) REVERT: y 38 GLN cc_start: 0.8891 (mm-40) cc_final: 0.8668 (mm-40) REVERT: y 44 LYS cc_start: 0.8875 (tttp) cc_final: 0.8402 (tptp) REVERT: z 30 ARG cc_start: 0.8995 (ptt90) cc_final: 0.8287 (ptt90) REVERT: B 14 MET cc_start: 0.7953 (mpp) cc_final: 0.7634 (mpp) REVERT: D 4 THR cc_start: 0.8367 (p) cc_final: 0.7951 (t) REVERT: D 6 GLN cc_start: 0.8454 (mm-40) cc_final: 0.8190 (mm110) REVERT: D 28 ARG cc_start: 0.8316 (ttm110) cc_final: 0.7693 (mtm110) REVERT: E 27 ASN cc_start: 0.8276 (OUTLIER) cc_final: 0.8005 (t0) REVERT: E 34 LYS cc_start: 0.8075 (mmmt) cc_final: 0.7583 (ptmm) REVERT: E 39 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7622 (ttt180) REVERT: F 14 CYS cc_start: 0.7365 (m) cc_final: 0.6633 (m) REVERT: F 30 GLU cc_start: 0.8356 (tm-30) cc_final: 0.7999 (tm-30) REVERT: G 18 GLN cc_start: 0.8270 (mt0) cc_final: 0.8068 (tp40) REVERT: G 65 LYS cc_start: 0.8675 (mmmt) cc_final: 0.8370 (mmmt) REVERT: G 67 LEU cc_start: 0.8319 (tp) cc_final: 0.7970 (tp) REVERT: G 90 PHE cc_start: 0.8516 (p90) cc_final: 0.8219 (p90) REVERT: G 108 GLN cc_start: 0.9000 (mp10) cc_final: 0.8658 (mp10) REVERT: G 112 ARG cc_start: 0.9100 (tpt90) cc_final: 0.8222 (tpp-160) REVERT: G 136 ARG cc_start: 0.8957 (mtm180) cc_final: 0.8353 (mtm110) REVERT: G 153 MET cc_start: 0.6641 (tpt) cc_final: 0.6211 (tpt) REVERT: H 2 GLN cc_start: 0.8564 (pm20) cc_final: 0.8217 (pm20) REVERT: H 15 LYS cc_start: 0.8186 (mmmt) cc_final: 0.7946 (mmtt) REVERT: H 28 PHE cc_start: 0.8673 (t80) cc_final: 0.8233 (t80) REVERT: H 31 ASN cc_start: 0.8377 (t0) cc_final: 0.7961 (t0) REVERT: H 85 LYS cc_start: 0.9429 (tttm) cc_final: 0.9078 (tmtt) REVERT: H 126 ARG cc_start: 0.8692 (mtt180) cc_final: 0.7944 (mtt90) REVERT: H 129 PHE cc_start: 0.8148 (OUTLIER) cc_final: 0.7915 (p90) REVERT: H 131 ARG cc_start: 0.8882 (tpt170) cc_final: 0.8132 (tpp80) REVERT: H 163 ARG cc_start: 0.7956 (ptt180) cc_final: 0.7699 (ptt180) REVERT: H 183 TYR cc_start: 0.7768 (t80) cc_final: 0.7070 (t80) REVERT: H 195 ILE cc_start: 0.9266 (mm) cc_final: 0.9060 (tp) REVERT: H 200 TRP cc_start: 0.8566 (m-90) cc_final: 0.8133 (m-90) REVERT: I 35 GLN cc_start: 0.5594 (OUTLIER) cc_final: 0.5376 (pm20) REVERT: I 170 LEU cc_start: 0.8999 (tt) cc_final: 0.8794 (tt) REVERT: J 12 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7645 (mt-10) REVERT: J 19 ARG cc_start: 0.8146 (ptm-80) cc_final: 0.6891 (mtt180) REVERT: J 70 MET cc_start: 0.8471 (tpt) cc_final: 0.8170 (mmm) REVERT: J 94 PHE cc_start: 0.9112 (OUTLIER) cc_final: 0.8343 (t80) REVERT: J 104 ILE cc_start: 0.8637 (mm) cc_final: 0.8052 (mm) REVERT: L 27 ASN cc_start: 0.9353 (m-40) cc_final: 0.8283 (t0) REVERT: L 41 ILE cc_start: 0.7635 (tt) cc_final: 0.7201 (tt) REVERT: L 77 ARG cc_start: 0.8388 (ttt180) cc_final: 0.8080 (ttt180) REVERT: L 108 ARG cc_start: 0.8758 (mmt180) cc_final: 0.8429 (mmm160) REVERT: L 115 MET cc_start: 0.7785 (ttm) cc_final: 0.7305 (ptm) REVERT: M 4 ASP cc_start: 0.8801 (t70) cc_final: 0.8126 (t70) REVERT: M 9 MET cc_start: 0.8714 (ttt) cc_final: 0.8317 (ttm) REVERT: M 42 GLU cc_start: 0.8423 (tp30) cc_final: 0.7931 (tp30) REVERT: M 66 GLN cc_start: 0.8806 (mm110) cc_final: 0.8506 (mm-40) REVERT: M 112 ASP cc_start: 0.8900 (p0) cc_final: 0.8560 (p0) REVERT: N 45 MET cc_start: 0.8498 (ptp) cc_final: 0.8215 (ptp) REVERT: N 60 LEU cc_start: 0.7782 (mt) cc_final: 0.7392 (mt) REVERT: N 74 GLN cc_start: 0.8144 (mt0) cc_final: 0.7283 (mt0) REVERT: N 88 GLU cc_start: 0.8687 (OUTLIER) cc_final: 0.8089 (pm20) REVERT: N 123 ARG cc_start: 0.8566 (mmt90) cc_final: 0.7957 (mtp85) REVERT: P 67 GLU cc_start: 0.9340 (mt-10) cc_final: 0.9056 (mt-10) REVERT: P 92 ARG cc_start: 0.8085 (ptm160) cc_final: 0.6979 (ptm-80) REVERT: P 105 ARG cc_start: 0.8377 (mtm110) cc_final: 0.7852 (ttp-110) REVERT: Q 4 ASN cc_start: 0.8784 (t0) cc_final: 0.8377 (t0) REVERT: Q 43 LYS cc_start: 0.8519 (ttpt) cc_final: 0.7943 (tptm) REVERT: Q 107 LYS cc_start: 0.7793 (mptt) cc_final: 0.7334 (mmtm) REVERT: R 12 LYS cc_start: 0.9054 (ptpp) cc_final: 0.8788 (ptpp) REVERT: R 62 PHE cc_start: 0.6578 (OUTLIER) cc_final: 0.5902 (m-80) REVERT: R 89 ARG cc_start: 0.8689 (mmp80) cc_final: 0.8483 (mmp80) REVERT: S 15 LEU cc_start: 0.8436 (tp) cc_final: 0.8182 (tp) REVERT: S 23 ARG cc_start: 0.9077 (OUTLIER) cc_final: 0.8858 (ttt180) REVERT: S 39 ASP cc_start: 0.8948 (t0) cc_final: 0.8381 (t0) REVERT: S 42 ASN cc_start: 0.9205 (m-40) cc_final: 0.8975 (p0) REVERT: S 70 HIS cc_start: 0.8758 (m90) cc_final: 0.8447 (m90) REVERT: S 78 LEU cc_start: 0.8715 (tp) cc_final: 0.8237 (tp) REVERT: S 82 LYS cc_start: 0.8912 (mmmt) cc_final: 0.8188 (mmmm) REVERT: T 61 GLN cc_start: 0.9069 (tp40) cc_final: 0.8448 (tt0) REVERT: U 1 MET cc_start: 0.8195 (tpt) cc_final: 0.6671 (ttm) REVERT: U 9 HIS cc_start: 0.7241 (m90) cc_final: 0.6498 (m90) REVERT: U 18 GLN cc_start: 0.8639 (OUTLIER) cc_final: 0.7512 (pm20) REVERT: U 38 PHE cc_start: 0.8669 (p90) cc_final: 0.8110 (p90) REVERT: U 79 ASN cc_start: 0.8414 (m110) cc_final: 0.7988 (t0) REVERT: V 14 ASP cc_start: 0.7546 (t70) cc_final: 0.7047 (t0) REVERT: V 15 LYS cc_start: 0.9190 (ptpp) cc_final: 0.8680 (ptmt) REVERT: V 66 LEU cc_start: 0.7229 (OUTLIER) cc_final: 0.6855 (mm) REVERT: W 24 ASP cc_start: 0.7976 (t0) cc_final: 0.7708 (t0) REVERT: X 9 PHE cc_start: 0.7613 (t80) cc_final: 0.7371 (t80) REVERT: Y 27 MET cc_start: 0.9236 (ttm) cc_final: 0.8736 (tpt) REVERT: Y 52 GLU cc_start: 0.8811 (tp30) cc_final: 0.8506 (tm-30) REVERT: Y 54 GLN cc_start: 0.8264 (tt0) cc_final: 0.7727 (tm-30) REVERT: Y 59 ARG cc_start: 0.8861 (mtp-110) cc_final: 0.8084 (mtp180) REVERT: Y 70 LYS cc_start: 0.8253 (ptpt) cc_final: 0.7781 (mttp) REVERT: Z 30 GLU cc_start: 0.7860 (mt-10) cc_final: 0.7456 (mt-10) REVERT: a 8 MET cc_start: 0.5865 (mpp) cc_final: 0.5428 (mpp) outliers start: 448 outliers final: 348 residues processed: 1879 average time/residue: 1.3635 time to fit residues: 4409.0552 Evaluate side-chains 1981 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 1608 time to evaluate : 6.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 134 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 245 THR Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 255 LYS Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 15 PHE Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 74 GLU Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 127 PHE Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 15 SER Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 27 LEU Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 129 GLU Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 46 PHE Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 60 LEU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 118 MET Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 31 ARG Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 87 LEU Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 35 HIS Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 2 LEU Chi-restraints excluded: chain m residue 11 LYS Chi-restraints excluded: chain m residue 20 LEU Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 41 LEU Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain m residue 135 VAL Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 72 ASP Chi-restraints excluded: chain n residue 89 SER Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 2 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 99 ARG Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 47 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain x residue 12 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 34 SER Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 31 LYS Chi-restraints excluded: chain C residue 20 TYR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 55 GLU Chi-restraints excluded: chain G residue 105 THR Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain G residue 219 THR Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 114 LEU Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 94 PHE Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain J residue 164 LEU Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 51 GLU Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 86 LEU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 104 ASN Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 23 ARG Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 18 GLN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 39 PHE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain X residue 5 LYS Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain a residue 224 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 630 optimal weight: 10.0000 chunk 406 optimal weight: 7.9990 chunk 608 optimal weight: 10.0000 chunk 306 optimal weight: 7.9990 chunk 200 optimal weight: 6.9990 chunk 197 optimal weight: 4.9990 chunk 647 optimal weight: 10.0000 chunk 694 optimal weight: 30.0000 chunk 503 optimal weight: 4.9990 chunk 94 optimal weight: 9.9990 chunk 800 optimal weight: 6.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 87 GLN ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN n 73 ASN ** o 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 75 GLN ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 108 ASN Q 4 ASN ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8171 moved from start: 0.5171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 163217 Z= 0.309 Angle : 0.707 13.425 244200 Z= 0.360 Chirality : 0.039 0.313 31236 Planarity : 0.005 0.104 13083 Dihedral : 23.627 179.818 81771 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 23.78 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.47 % Favored : 89.36 % Rotamer: Outliers : 7.88 % Allowed : 29.17 % Favored : 62.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.39 (0.10), residues: 5919 helix: -0.48 (0.12), residues: 1862 sheet: -1.98 (0.16), residues: 940 loop : -2.18 (0.11), residues: 3117 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP G 95 HIS 0.016 0.001 HIS j 80 PHE 0.036 0.002 PHE j 4 TYR 0.034 0.002 TYR o 36 ARG 0.018 0.001 ARG V 39 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2070 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1683 time to evaluate : 6.591 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: b 113 ASP cc_start: 0.8323 (t0) cc_final: 0.8007 (t0) REVERT: b 160 TYR cc_start: 0.8755 (p90) cc_final: 0.8510 (p90) REVERT: b 204 LEU cc_start: 0.8828 (mt) cc_final: 0.8415 (mp) REVERT: c 108 ASP cc_start: 0.7850 (m-30) cc_final: 0.7642 (m-30) REVERT: c 149 ASN cc_start: 0.7971 (t0) cc_final: 0.7702 (t0) REVERT: d 2 GLU cc_start: 0.9019 (mp0) cc_final: 0.8707 (tm-30) REVERT: d 46 GLN cc_start: 0.8848 (OUTLIER) cc_final: 0.8458 (mt0) REVERT: d 94 GLN cc_start: 0.7915 (OUTLIER) cc_final: 0.7146 (pm20) REVERT: d 111 GLU cc_start: 0.8640 (tp30) cc_final: 0.8380 (tp30) REVERT: d 152 GLU cc_start: 0.8595 (pp20) cc_final: 0.8126 (pp20) REVERT: d 185 LYS cc_start: 0.6748 (mmtp) cc_final: 0.6366 (mmtt) REVERT: d 191 ASP cc_start: 0.8817 (t70) cc_final: 0.8441 (t0) REVERT: d 195 GLN cc_start: 0.8443 (mt0) cc_final: 0.7977 (mt0) REVERT: e 3 LEU cc_start: 0.9130 (mt) cc_final: 0.8302 (mt) REVERT: e 16 MET cc_start: 0.8710 (mmm) cc_final: 0.8317 (mmm) REVERT: e 21 TYR cc_start: 0.8715 (m-80) cc_final: 0.8134 (m-80) REVERT: e 25 MET cc_start: 0.8619 (mmm) cc_final: 0.7959 (tpp) REVERT: e 37 MET cc_start: 0.8100 (mtt) cc_final: 0.7711 (mtt) REVERT: e 86 CYS cc_start: 0.6953 (OUTLIER) cc_final: 0.6627 (p) REVERT: e 87 LYS cc_start: 0.8298 (tttm) cc_final: 0.7976 (tttt) REVERT: e 99 PHE cc_start: 0.8901 (t80) cc_final: 0.8309 (t80) REVERT: e 100 GLU cc_start: 0.8326 (tt0) cc_final: 0.7820 (tm-30) REVERT: e 104 THR cc_start: 0.8723 (p) cc_final: 0.8161 (p) REVERT: e 113 PHE cc_start: 0.7081 (t80) cc_final: 0.6326 (t80) REVERT: e 149 ARG cc_start: 0.8486 (OUTLIER) cc_final: 0.7965 (ttp80) REVERT: f 63 GLN cc_start: 0.8789 (tt0) cc_final: 0.8327 (tt0) REVERT: f 80 GLU cc_start: 0.7978 (pm20) cc_final: 0.7693 (pm20) REVERT: f 100 ASN cc_start: 0.9028 (p0) cc_final: 0.8780 (p0) REVERT: f 115 GLN cc_start: 0.7485 (tp-100) cc_final: 0.7095 (tp-100) REVERT: f 116 LEU cc_start: 0.8092 (OUTLIER) cc_final: 0.7626 (mp) REVERT: f 133 LYS cc_start: 0.9088 (tptp) cc_final: 0.8499 (tppt) REVERT: f 136 ASP cc_start: 0.8239 (t70) cc_final: 0.7854 (t0) REVERT: f 142 GLN cc_start: 0.8171 (tp40) cc_final: 0.7615 (mm110) REVERT: g 117 LEU cc_start: 0.5822 (OUTLIER) cc_final: 0.4782 (tp) REVERT: g 127 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7325 (tp30) REVERT: h 1 MET cc_start: 0.2236 (OUTLIER) cc_final: -0.0374 (ttp) REVERT: h 123 ILE cc_start: 0.7511 (OUTLIER) cc_final: 0.6926 (tp) REVERT: i 35 MET cc_start: 0.9456 (mmp) cc_final: 0.9199 (pmm) REVERT: i 120 ASP cc_start: 0.9015 (OUTLIER) cc_final: 0.8728 (p0) REVERT: j 39 LYS cc_start: 0.8777 (mttt) cc_final: 0.8392 (mttt) REVERT: j 90 GLU cc_start: 0.8737 (mt-10) cc_final: 0.8405 (mm-30) REVERT: j 92 MET cc_start: 0.7923 (tpt) cc_final: 0.7675 (tpp) REVERT: j 138 GLN cc_start: 0.8710 (pt0) cc_final: 0.8017 (pm20) REVERT: k 18 ARG cc_start: 0.9016 (mtp85) cc_final: 0.8614 (mtm110) REVERT: k 44 LYS cc_start: 0.8773 (mmtt) cc_final: 0.8472 (mmtt) REVERT: k 93 GLN cc_start: 0.8730 (mp10) cc_final: 0.8341 (mp10) REVERT: k 98 ARG cc_start: 0.7257 (mtp180) cc_final: 0.6582 (mtp180) REVERT: l 38 GLN cc_start: 0.8339 (tm-30) cc_final: 0.8130 (tm-30) REVERT: l 58 TYR cc_start: 0.8191 (p90) cc_final: 0.7587 (p90) REVERT: l 66 PHE cc_start: 0.8858 (p90) cc_final: 0.8498 (p90) REVERT: m 17 ASN cc_start: 0.8743 (t0) cc_final: 0.8400 (m-40) REVERT: m 26 VAL cc_start: 0.8201 (OUTLIER) cc_final: 0.7854 (p) REVERT: m 45 GLN cc_start: 0.8550 (mt0) cc_final: 0.8178 (mt0) REVERT: m 55 ARG cc_start: 0.8159 (mmm160) cc_final: 0.7697 (mmm160) REVERT: m 64 TRP cc_start: 0.8918 (m-10) cc_final: 0.8490 (m-10) REVERT: m 104 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7371 (mt-10) REVERT: m 130 PHE cc_start: 0.8931 (t80) cc_final: 0.8345 (t80) REVERT: n 13 ASN cc_start: 0.8952 (p0) cc_final: 0.8686 (p0) REVERT: n 96 ARG cc_start: 0.8017 (ttm170) cc_final: 0.7485 (ttp-170) REVERT: o 56 LYS cc_start: 0.8569 (ptmm) cc_final: 0.7716 (tppt) REVERT: p 2 ASN cc_start: 0.7662 (m-40) cc_final: 0.6941 (p0) REVERT: p 3 ILE cc_start: 0.7838 (mp) cc_final: 0.7406 (mp) REVERT: p 12 MET cc_start: 0.8238 (mtm) cc_final: 0.7802 (mtm) REVERT: p 28 LYS cc_start: 0.8850 (mttt) cc_final: 0.8366 (mmtp) REVERT: q 60 TRP cc_start: 0.8493 (m-10) cc_final: 0.7790 (m-90) REVERT: q 70 GLN cc_start: 0.9254 (tt0) cc_final: 0.8847 (tm-30) REVERT: q 105 PHE cc_start: 0.9336 (t80) cc_final: 0.8909 (t80) REVERT: r 16 GLU cc_start: 0.8139 (mt-10) cc_final: 0.6978 (mm-30) REVERT: r 23 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8497 (pm20) REVERT: r 60 LYS cc_start: 0.8005 (mttp) cc_final: 0.7637 (mtmt) REVERT: s 8 ARG cc_start: 0.8734 (mtp180) cc_final: 0.8035 (mtp180) REVERT: s 15 GLN cc_start: 0.8743 (tt0) cc_final: 0.8377 (tt0) REVERT: s 19 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8702 (mm) REVERT: s 69 LEU cc_start: 0.8009 (tp) cc_final: 0.7767 (tp) REVERT: s 109 ASP cc_start: 0.8173 (p0) cc_final: 0.7612 (p0) REVERT: t 6 ARG cc_start: 0.7821 (tpt170) cc_final: 0.7186 (mpt180) REVERT: t 32 LEU cc_start: 0.8478 (mm) cc_final: 0.8102 (pt) REVERT: t 42 GLU cc_start: 0.8660 (mt-10) cc_final: 0.8304 (mt-10) REVERT: t 56 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7690 (mm-30) REVERT: t 79 ASP cc_start: 0.9019 (p0) cc_final: 0.8793 (p0) REVERT: t 87 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8824 (mp) REVERT: u 5 ARG cc_start: 0.8251 (mtt90) cc_final: 0.8018 (mtt90) REVERT: u 32 LYS cc_start: 0.9069 (mttt) cc_final: 0.8585 (mtmm) REVERT: v 7 GLU cc_start: 0.6960 (tm-30) cc_final: 0.6422 (tm-30) REVERT: v 53 LYS cc_start: 0.8563 (mttt) cc_final: 0.8127 (mtmm) REVERT: v 79 ARG cc_start: 0.8903 (OUTLIER) cc_final: 0.8378 (ttp-170) REVERT: v 91 PHE cc_start: 0.8174 (m-80) cc_final: 0.7937 (m-80) REVERT: w 15 LYS cc_start: 0.8078 (mmtm) cc_final: 0.7595 (mptt) REVERT: w 64 LYS cc_start: 0.7858 (tppp) cc_final: 0.7245 (tppp) REVERT: w 66 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7373 (mp0) REVERT: x 40 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7743 (mm-30) REVERT: x 55 MET cc_start: 0.8296 (mmt) cc_final: 0.7887 (mmt) REVERT: x 59 ASP cc_start: 0.9330 (m-30) cc_final: 0.9110 (m-30) REVERT: x 69 GLU cc_start: 0.8677 (tm-30) cc_final: 0.8365 (tm-30) REVERT: y 2 LYS cc_start: 0.7418 (tmtt) cc_final: 0.7198 (tttm) REVERT: y 5 GLU cc_start: 0.8945 (tt0) cc_final: 0.7952 (tt0) REVERT: y 44 LYS cc_start: 0.8907 (tttp) cc_final: 0.8485 (tptp) REVERT: z 30 ARG cc_start: 0.9133 (ptt90) cc_final: 0.8392 (ptt90) REVERT: B 14 MET cc_start: 0.7957 (mpp) cc_final: 0.7629 (mpp) REVERT: D 4 THR cc_start: 0.8265 (p) cc_final: 0.7843 (t) REVERT: D 6 GLN cc_start: 0.8466 (mm-40) cc_final: 0.8234 (mm110) REVERT: E 34 LYS cc_start: 0.8205 (mmmt) cc_final: 0.7530 (ptmm) REVERT: E 39 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.7749 (ttt180) REVERT: F 14 CYS cc_start: 0.7250 (m) cc_final: 0.6504 (m) REVERT: F 30 GLU cc_start: 0.8368 (tm-30) cc_final: 0.8032 (tm-30) REVERT: G 18 GLN cc_start: 0.8282 (mt0) cc_final: 0.8050 (tp40) REVERT: G 65 LYS cc_start: 0.8665 (mmmt) cc_final: 0.8386 (mmmm) REVERT: G 67 LEU cc_start: 0.8240 (tp) cc_final: 0.7783 (tp) REVERT: G 90 PHE cc_start: 0.8443 (p90) cc_final: 0.8055 (p90) REVERT: G 91 VAL cc_start: 0.9280 (p) cc_final: 0.9013 (m) REVERT: G 108 GLN cc_start: 0.8985 (mp10) cc_final: 0.8634 (mp10) REVERT: G 112 ARG cc_start: 0.9122 (tpt90) cc_final: 0.8214 (tpp-160) REVERT: G 136 ARG cc_start: 0.9062 (mtm180) cc_final: 0.8389 (mtm110) REVERT: G 167 HIS cc_start: 0.8647 (t-90) cc_final: 0.8403 (t-90) REVERT: G 174 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7219 (mm-30) REVERT: H 15 LYS cc_start: 0.8215 (mmmt) cc_final: 0.7987 (mmtt) REVERT: H 31 ASN cc_start: 0.8371 (t0) cc_final: 0.7891 (t0) REVERT: H 57 GLU cc_start: 0.7481 (pm20) cc_final: 0.7201 (pm20) REVERT: H 85 LYS cc_start: 0.9420 (tttm) cc_final: 0.9066 (tmtt) REVERT: H 126 ARG cc_start: 0.8695 (mtt180) cc_final: 0.8288 (mtt90) REVERT: H 131 ARG cc_start: 0.8860 (tpt170) cc_final: 0.8147 (tpp80) REVERT: H 163 ARG cc_start: 0.7988 (ptt180) cc_final: 0.7691 (ptt180) REVERT: H 183 TYR cc_start: 0.7681 (t80) cc_final: 0.7013 (t80) REVERT: H 200 TRP cc_start: 0.8555 (m-90) cc_final: 0.8146 (m-90) REVERT: I 35 GLN cc_start: 0.5596 (OUTLIER) cc_final: 0.5357 (pm20) REVERT: I 104 MET cc_start: 0.5736 (OUTLIER) cc_final: 0.4552 (tpt) REVERT: J 11 GLN cc_start: 0.8741 (tp-100) cc_final: 0.8460 (tp-100) REVERT: J 12 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7810 (mt-10) REVERT: J 19 ARG cc_start: 0.7982 (ptm-80) cc_final: 0.6785 (mtt180) REVERT: J 44 ARG cc_start: 0.8267 (ttp-110) cc_final: 0.7957 (ttp-110) REVERT: J 70 MET cc_start: 0.8514 (tpt) cc_final: 0.7845 (mmm) REVERT: K 9 MET cc_start: 0.7194 (mpp) cc_final: 0.6979 (mpp) REVERT: K 10 VAL cc_start: 0.8913 (OUTLIER) cc_final: 0.8670 (p) REVERT: K 23 GLU cc_start: 0.8989 (mt-10) cc_final: 0.8507 (mp0) REVERT: L 27 ASN cc_start: 0.9279 (m-40) cc_final: 0.8191 (t0) REVERT: L 41 ILE cc_start: 0.7666 (tt) cc_final: 0.7229 (tt) REVERT: L 77 ARG cc_start: 0.8332 (ttt180) cc_final: 0.7976 (ttt180) REVERT: L 108 ARG cc_start: 0.8766 (mmt180) cc_final: 0.7935 (mmm-85) REVERT: L 115 MET cc_start: 0.7720 (ttm) cc_final: 0.7239 (ptm) REVERT: L 130 LYS cc_start: 0.8524 (ttmt) cc_final: 0.8314 (tptp) REVERT: L 143 MET cc_start: 0.8934 (mmm) cc_final: 0.8640 (mmm) REVERT: M 4 ASP cc_start: 0.8755 (t70) cc_final: 0.8203 (t0) REVERT: M 42 GLU cc_start: 0.8521 (tp30) cc_final: 0.7856 (tp30) REVERT: M 66 GLN cc_start: 0.8784 (mm110) cc_final: 0.8520 (mm-40) REVERT: M 112 ASP cc_start: 0.8829 (p0) cc_final: 0.8543 (p0) REVERT: N 45 MET cc_start: 0.8425 (ptp) cc_final: 0.8142 (ptp) REVERT: N 60 LEU cc_start: 0.8065 (mt) cc_final: 0.7648 (mt) REVERT: N 74 GLN cc_start: 0.8366 (mt0) cc_final: 0.7618 (mt0) REVERT: N 88 GLU cc_start: 0.8698 (OUTLIER) cc_final: 0.8183 (pm20) REVERT: N 123 ARG cc_start: 0.8469 (mmt90) cc_final: 0.7869 (mtp85) REVERT: P 67 GLU cc_start: 0.9343 (mt-10) cc_final: 0.9044 (mt-10) REVERT: P 80 ASN cc_start: 0.8223 (p0) cc_final: 0.7796 (p0) REVERT: P 105 ARG cc_start: 0.8432 (mtm110) cc_final: 0.7972 (ttp-110) REVERT: Q 4 ASN cc_start: 0.8726 (t0) cc_final: 0.8358 (t0) REVERT: Q 33 CYS cc_start: 0.7580 (t) cc_final: 0.7353 (t) REVERT: Q 43 LYS cc_start: 0.8603 (ttpt) cc_final: 0.7949 (tptm) REVERT: Q 107 LYS cc_start: 0.7796 (mptt) cc_final: 0.7343 (mmtm) REVERT: R 12 LYS cc_start: 0.9061 (ptpp) cc_final: 0.8853 (ptpp) REVERT: R 62 PHE cc_start: 0.6665 (OUTLIER) cc_final: 0.6009 (m-80) REVERT: R 89 ARG cc_start: 0.8525 (mmp80) cc_final: 0.8284 (mmp80) REVERT: S 8 ARG cc_start: 0.7411 (tpp-160) cc_final: 0.7125 (tpp-160) REVERT: S 15 LEU cc_start: 0.8560 (tp) cc_final: 0.8162 (tp) REVERT: S 23 ARG cc_start: 0.9021 (OUTLIER) cc_final: 0.8785 (ttt180) REVERT: S 39 ASP cc_start: 0.8912 (t0) cc_final: 0.8395 (t0) REVERT: S 70 HIS cc_start: 0.8725 (m90) cc_final: 0.8444 (m90) REVERT: S 78 LEU cc_start: 0.8782 (tp) cc_final: 0.8352 (tp) REVERT: S 82 LYS cc_start: 0.8897 (mmmt) cc_final: 0.8446 (mmtt) REVERT: T 36 ASN cc_start: 0.8975 (m110) cc_final: 0.8766 (p0) REVERT: T 61 GLN cc_start: 0.9062 (tp40) cc_final: 0.8492 (tt0) REVERT: U 1 MET cc_start: 0.7751 (tpt) cc_final: 0.6268 (ttm) REVERT: U 9 HIS cc_start: 0.7393 (m90) cc_final: 0.6693 (m90) REVERT: U 18 GLN cc_start: 0.8664 (OUTLIER) cc_final: 0.7734 (pm20) REVERT: U 35 ARG cc_start: 0.8626 (ttp-110) cc_final: 0.8343 (mtm180) REVERT: U 79 ASN cc_start: 0.8339 (m110) cc_final: 0.7912 (t0) REVERT: V 14 ASP cc_start: 0.7535 (t70) cc_final: 0.7127 (t0) REVERT: V 15 LYS cc_start: 0.9237 (ptpp) cc_final: 0.8709 (ptmt) REVERT: V 64 ARG cc_start: 0.7766 (OUTLIER) cc_final: 0.7387 (mtm-85) REVERT: V 66 LEU cc_start: 0.7254 (OUTLIER) cc_final: 0.6940 (mm) REVERT: V 76 ARG cc_start: 0.8669 (ptt-90) cc_final: 0.8350 (ptp90) REVERT: W 24 ASP cc_start: 0.8035 (t0) cc_final: 0.7788 (t0) REVERT: X 9 PHE cc_start: 0.7534 (t80) cc_final: 0.7230 (t80) REVERT: X 48 ILE cc_start: 0.8021 (mm) cc_final: 0.7724 (tp) REVERT: Y 12 GLN cc_start: 0.8827 (mt0) cc_final: 0.8553 (mt0) REVERT: Y 27 MET cc_start: 0.9238 (ttm) cc_final: 0.8852 (tpt) REVERT: Y 52 GLU cc_start: 0.8830 (tp30) cc_final: 0.8361 (tp30) REVERT: Y 54 GLN cc_start: 0.8279 (tt0) cc_final: 0.7733 (tm-30) REVERT: Y 59 ARG cc_start: 0.8685 (mtp-110) cc_final: 0.8117 (mtp-110) REVERT: Z 33 ARG cc_start: 0.7776 (ptt90) cc_final: 0.7306 (ptt90) REVERT: Z 65 ARG cc_start: 0.7925 (tmt170) cc_final: 0.7717 (tmt170) REVERT: a 8 MET cc_start: 0.6012 (mpp) cc_final: 0.5614 (mpp) outliers start: 387 outliers final: 312 residues processed: 1861 average time/residue: 1.3231 time to fit residues: 4227.8794 Evaluate side-chains 1970 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1633 time to evaluate : 6.565 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 255 LYS Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 15 PHE Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain d residue 15 SER Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 27 LEU Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 41 GLU Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 149 ARG Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 116 LEU Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 31 ARG Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 41 LEU Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 89 SER Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 9 GLN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 34 SER Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain C residue 20 TYR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 55 GLU Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 174 GLU Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 42 THR Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 86 LEU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 118 ASN Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 72 ILE Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 104 ASN Chi-restraints excluded: chain S residue 23 ARG Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 18 GLN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 5 LYS Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 13 SER Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 224 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 926 optimal weight: 10.0000 chunk 976 optimal weight: 10.0000 chunk 890 optimal weight: 10.0000 chunk 949 optimal weight: 50.0000 chunk 975 optimal weight: 10.0000 chunk 571 optimal weight: 5.9990 chunk 413 optimal weight: 0.8980 chunk 745 optimal weight: 10.0000 chunk 291 optimal weight: 10.0000 chunk 857 optimal weight: 10.0000 chunk 897 optimal weight: 10.0000 overall best weight: 7.3794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 87 GLN ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 128 ASN l 93 ASN n 23 ASN ** n 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 51 ASN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8185 moved from start: 0.5282 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.142 163217 Z= 0.357 Angle : 0.749 14.700 244200 Z= 0.379 Chirality : 0.041 0.496 31236 Planarity : 0.006 0.088 13083 Dihedral : 23.655 178.820 81771 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 26.22 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.01 % Favored : 87.82 % Rotamer: Outliers : 7.72 % Allowed : 29.58 % Favored : 62.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.45 (0.10), residues: 5919 helix: -0.53 (0.12), residues: 1858 sheet: -2.00 (0.16), residues: 940 loop : -2.23 (0.11), residues: 3121 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.003 TRP G 95 HIS 0.016 0.002 HIS j 80 PHE 0.041 0.003 PHE g 46 TYR 0.031 0.002 TYR o 36 ARG 0.025 0.001 ARG V 39 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2031 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 1652 time to evaluate : 6.763 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: b 113 ASP cc_start: 0.8308 (t0) cc_final: 0.7979 (t0) REVERT: b 204 LEU cc_start: 0.8851 (mt) cc_final: 0.8458 (mp) REVERT: c 149 ASN cc_start: 0.7971 (t0) cc_final: 0.7697 (t0) REVERT: d 2 GLU cc_start: 0.8915 (mp0) cc_final: 0.8634 (tm-30) REVERT: d 46 GLN cc_start: 0.8869 (OUTLIER) cc_final: 0.8502 (mt0) REVERT: d 94 GLN cc_start: 0.7919 (OUTLIER) cc_final: 0.7120 (pm20) REVERT: d 185 LYS cc_start: 0.6856 (mmtp) cc_final: 0.6410 (mmtt) REVERT: d 191 ASP cc_start: 0.8796 (t70) cc_final: 0.8386 (t0) REVERT: d 195 GLN cc_start: 0.8406 (mt0) cc_final: 0.7910 (mt0) REVERT: e 3 LEU cc_start: 0.9143 (mt) cc_final: 0.8562 (mt) REVERT: e 16 MET cc_start: 0.8694 (mmm) cc_final: 0.8313 (mmm) REVERT: e 21 TYR cc_start: 0.8736 (m-80) cc_final: 0.8085 (m-80) REVERT: e 25 MET cc_start: 0.8642 (mmm) cc_final: 0.8005 (tpp) REVERT: e 37 MET cc_start: 0.8151 (mtt) cc_final: 0.7563 (mtt) REVERT: e 86 CYS cc_start: 0.7145 (OUTLIER) cc_final: 0.6903 (p) REVERT: e 87 LYS cc_start: 0.8305 (tttm) cc_final: 0.8003 (tttt) REVERT: e 99 PHE cc_start: 0.8883 (t80) cc_final: 0.8383 (t80) REVERT: e 100 GLU cc_start: 0.8322 (tt0) cc_final: 0.7817 (tm-30) REVERT: e 104 THR cc_start: 0.8729 (p) cc_final: 0.8174 (p) REVERT: e 113 PHE cc_start: 0.7125 (t80) cc_final: 0.6337 (t80) REVERT: f 115 GLN cc_start: 0.7487 (tp-100) cc_final: 0.7095 (tp-100) REVERT: f 136 ASP cc_start: 0.8250 (t70) cc_final: 0.7930 (t0) REVERT: f 142 GLN cc_start: 0.8191 (tp40) cc_final: 0.7637 (mm110) REVERT: g 117 LEU cc_start: 0.5830 (OUTLIER) cc_final: 0.4785 (tp) REVERT: g 127 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.7381 (tp30) REVERT: h 1 MET cc_start: 0.2270 (OUTLIER) cc_final: -0.0328 (ttp) REVERT: h 37 LYS cc_start: 0.4304 (OUTLIER) cc_final: 0.4089 (pttm) REVERT: h 123 ILE cc_start: 0.7519 (OUTLIER) cc_final: 0.6928 (tp) REVERT: i 35 MET cc_start: 0.9454 (mmp) cc_final: 0.9202 (pmm) REVERT: i 120 ASP cc_start: 0.9039 (OUTLIER) cc_final: 0.8748 (p0) REVERT: i 124 MET cc_start: 0.3536 (mmp) cc_final: 0.3281 (mmp) REVERT: j 39 LYS cc_start: 0.8790 (mttt) cc_final: 0.8388 (mttt) REVERT: j 90 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8394 (mm-30) REVERT: j 92 MET cc_start: 0.8030 (tpt) cc_final: 0.7769 (tpp) REVERT: j 138 GLN cc_start: 0.8699 (pt0) cc_final: 0.8000 (pm20) REVERT: k 18 ARG cc_start: 0.9029 (mtp85) cc_final: 0.8582 (mtp85) REVERT: k 44 LYS cc_start: 0.8788 (mmtt) cc_final: 0.8567 (mmtt) REVERT: k 93 GLN cc_start: 0.8743 (mp10) cc_final: 0.8365 (mp10) REVERT: k 98 ARG cc_start: 0.7252 (mtp180) cc_final: 0.6589 (mtp180) REVERT: l 38 GLN cc_start: 0.8445 (tm-30) cc_final: 0.8219 (tm-30) REVERT: l 58 TYR cc_start: 0.8178 (p90) cc_final: 0.7524 (p90) REVERT: l 66 PHE cc_start: 0.8943 (p90) cc_final: 0.8579 (p90) REVERT: m 17 ASN cc_start: 0.8771 (t0) cc_final: 0.8453 (m-40) REVERT: m 26 VAL cc_start: 0.8236 (OUTLIER) cc_final: 0.7876 (p) REVERT: m 45 GLN cc_start: 0.8617 (mt0) cc_final: 0.8188 (mt0) REVERT: m 55 ARG cc_start: 0.8193 (mmm160) cc_final: 0.7732 (mmm160) REVERT: m 64 TRP cc_start: 0.8947 (m-10) cc_final: 0.8537 (m-10) REVERT: m 104 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7407 (mt-10) REVERT: m 130 PHE cc_start: 0.8941 (t80) cc_final: 0.8351 (t80) REVERT: n 13 ASN cc_start: 0.8959 (p0) cc_final: 0.8689 (p0) REVERT: n 96 ARG cc_start: 0.8013 (ttm170) cc_final: 0.7448 (ttp-170) REVERT: o 56 LYS cc_start: 0.8692 (ptmm) cc_final: 0.7911 (tppt) REVERT: p 2 ASN cc_start: 0.7654 (m-40) cc_final: 0.6930 (p0) REVERT: p 3 ILE cc_start: 0.7834 (mp) cc_final: 0.7392 (mp) REVERT: p 12 MET cc_start: 0.8429 (mtm) cc_final: 0.8024 (mtm) REVERT: p 28 LYS cc_start: 0.8849 (mttt) cc_final: 0.8374 (mmtp) REVERT: q 60 TRP cc_start: 0.8540 (m-10) cc_final: 0.7822 (m-90) REVERT: q 70 GLN cc_start: 0.9254 (tt0) cc_final: 0.8854 (tm-30) REVERT: q 105 PHE cc_start: 0.9333 (t80) cc_final: 0.8907 (t80) REVERT: r 23 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8494 (pm20) REVERT: r 60 LYS cc_start: 0.7997 (mttp) cc_final: 0.7648 (mtmt) REVERT: s 15 GLN cc_start: 0.8754 (tt0) cc_final: 0.8382 (tt0) REVERT: s 19 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8704 (mm) REVERT: s 69 LEU cc_start: 0.8018 (tp) cc_final: 0.7788 (tp) REVERT: t 6 ARG cc_start: 0.7797 (tpt170) cc_final: 0.7130 (mpt180) REVERT: t 32 LEU cc_start: 0.8484 (mm) cc_final: 0.8082 (pt) REVERT: t 56 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7693 (mm-30) REVERT: t 79 ASP cc_start: 0.9033 (p0) cc_final: 0.8799 (p0) REVERT: t 87 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8834 (mp) REVERT: u 5 ARG cc_start: 0.8272 (mtt90) cc_final: 0.7874 (mtt90) REVERT: u 32 LYS cc_start: 0.9082 (mttt) cc_final: 0.8646 (mtmm) REVERT: v 7 GLU cc_start: 0.6970 (tm-30) cc_final: 0.6424 (tm-30) REVERT: v 35 GLU cc_start: 0.7495 (pt0) cc_final: 0.7280 (pt0) REVERT: v 50 MET cc_start: 0.8904 (ttm) cc_final: 0.8594 (tpp) REVERT: v 53 LYS cc_start: 0.8581 (mttt) cc_final: 0.8125 (mtmm) REVERT: v 79 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8386 (ttp-170) REVERT: v 87 GLN cc_start: 0.7960 (mm110) cc_final: 0.7573 (mm-40) REVERT: v 91 PHE cc_start: 0.8178 (m-80) cc_final: 0.7934 (m-80) REVERT: w 15 LYS cc_start: 0.8041 (mmtm) cc_final: 0.7569 (mptt) REVERT: w 16 ARG cc_start: 0.8881 (mpt180) cc_final: 0.8499 (mmt90) REVERT: w 64 LYS cc_start: 0.7880 (tppp) cc_final: 0.7286 (tppp) REVERT: w 66 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7387 (mp0) REVERT: x 40 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7765 (mm-30) REVERT: x 55 MET cc_start: 0.8285 (mmt) cc_final: 0.7855 (mmt) REVERT: x 69 GLU cc_start: 0.8573 (tm-30) cc_final: 0.8264 (tm-30) REVERT: y 2 LYS cc_start: 0.7459 (tmtt) cc_final: 0.7091 (tttm) REVERT: y 13 GLU cc_start: 0.8379 (mm-30) cc_final: 0.7998 (mm-30) REVERT: z 30 ARG cc_start: 0.9134 (ptt90) cc_final: 0.8448 (ptt90) REVERT: z 44 ARG cc_start: 0.8519 (tpp-160) cc_final: 0.8261 (tpp-160) REVERT: B 14 MET cc_start: 0.7984 (mpp) cc_final: 0.7673 (mpp) REVERT: D 4 THR cc_start: 0.8290 (p) cc_final: 0.7866 (t) REVERT: D 6 GLN cc_start: 0.8513 (mm-40) cc_final: 0.8295 (mm110) REVERT: D 15 SER cc_start: 0.9318 (m) cc_final: 0.8685 (p) REVERT: E 34 LYS cc_start: 0.8220 (mmmt) cc_final: 0.7459 (ptmm) REVERT: E 39 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7811 (ttt180) REVERT: F 14 CYS cc_start: 0.7242 (m) cc_final: 0.6487 (m) REVERT: F 30 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7952 (tm-30) REVERT: G 18 GLN cc_start: 0.8312 (mt0) cc_final: 0.8051 (tp40) REVERT: G 65 LYS cc_start: 0.8712 (mmmt) cc_final: 0.8447 (mmmt) REVERT: G 67 LEU cc_start: 0.8303 (tp) cc_final: 0.7753 (tp) REVERT: G 90 PHE cc_start: 0.8463 (p90) cc_final: 0.8156 (p90) REVERT: G 108 GLN cc_start: 0.9000 (mp10) cc_final: 0.8792 (mp10) REVERT: G 112 ARG cc_start: 0.9126 (tpt90) cc_final: 0.8908 (tpt170) REVERT: G 136 ARG cc_start: 0.9064 (mtm180) cc_final: 0.8507 (mtm110) REVERT: H 2 GLN cc_start: 0.8506 (pm20) cc_final: 0.7954 (pm20) REVERT: H 15 LYS cc_start: 0.8226 (mmmt) cc_final: 0.7983 (mmtt) REVERT: H 31 ASN cc_start: 0.8385 (t0) cc_final: 0.7900 (t0) REVERT: H 85 LYS cc_start: 0.9424 (tttm) cc_final: 0.9076 (tmtt) REVERT: H 126 ARG cc_start: 0.8698 (mtt180) cc_final: 0.8280 (mtt90) REVERT: H 131 ARG cc_start: 0.8896 (tpt170) cc_final: 0.8132 (tpp80) REVERT: H 163 ARG cc_start: 0.8081 (ptt180) cc_final: 0.7779 (ptt180) REVERT: H 167 TYR cc_start: 0.5974 (m-80) cc_final: 0.5768 (m-80) REVERT: H 183 TYR cc_start: 0.7687 (t80) cc_final: 0.7031 (t80) REVERT: H 200 TRP cc_start: 0.8574 (m-90) cc_final: 0.8182 (m-90) REVERT: I 28 ASP cc_start: 0.5342 (p0) cc_final: 0.4376 (t0) REVERT: I 35 GLN cc_start: 0.5646 (OUTLIER) cc_final: 0.5436 (pm20) REVERT: I 104 MET cc_start: 0.5353 (OUTLIER) cc_final: 0.4925 (mmm) REVERT: I 170 LEU cc_start: 0.8834 (tt) cc_final: 0.8611 (tt) REVERT: J 11 GLN cc_start: 0.8750 (tp-100) cc_final: 0.8470 (tp-100) REVERT: J 12 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7714 (mt-10) REVERT: J 19 ARG cc_start: 0.8048 (ptm-80) cc_final: 0.6803 (mtt180) REVERT: J 70 MET cc_start: 0.8509 (tpt) cc_final: 0.8150 (mmm) REVERT: J 104 ILE cc_start: 0.8554 (mm) cc_final: 0.7938 (mm) REVERT: K 1 MET cc_start: 0.7213 (tpt) cc_final: 0.6698 (tpp) REVERT: L 27 ASN cc_start: 0.9291 (m-40) cc_final: 0.8214 (t0) REVERT: L 41 ILE cc_start: 0.7635 (tt) cc_final: 0.7210 (tt) REVERT: L 77 ARG cc_start: 0.8411 (ttt180) cc_final: 0.8105 (ttt180) REVERT: L 108 ARG cc_start: 0.8750 (mmt180) cc_final: 0.7900 (mmm-85) REVERT: L 115 MET cc_start: 0.7752 (ttm) cc_final: 0.7265 (ptm) REVERT: L 143 MET cc_start: 0.8919 (mmm) cc_final: 0.8600 (mmm) REVERT: M 4 ASP cc_start: 0.8792 (t70) cc_final: 0.8210 (t0) REVERT: M 42 GLU cc_start: 0.8534 (tp30) cc_final: 0.8088 (tp30) REVERT: M 65 PHE cc_start: 0.7883 (t80) cc_final: 0.7621 (t80) REVERT: M 66 GLN cc_start: 0.8797 (mm110) cc_final: 0.8552 (mm-40) REVERT: M 112 ASP cc_start: 0.8851 (p0) cc_final: 0.8548 (p0) REVERT: N 45 MET cc_start: 0.8435 (ptp) cc_final: 0.8154 (ptp) REVERT: N 60 LEU cc_start: 0.7999 (mt) cc_final: 0.7573 (mt) REVERT: N 74 GLN cc_start: 0.8254 (mt0) cc_final: 0.7453 (mt0) REVERT: N 88 GLU cc_start: 0.8719 (OUTLIER) cc_final: 0.8214 (pm20) REVERT: N 123 ARG cc_start: 0.8549 (mmt90) cc_final: 0.7977 (mtp85) REVERT: P 67 GLU cc_start: 0.9350 (mt-10) cc_final: 0.9056 (mt-10) REVERT: P 80 ASN cc_start: 0.8244 (p0) cc_final: 0.7712 (p0) REVERT: P 105 ARG cc_start: 0.8446 (mtm110) cc_final: 0.7903 (ttp-110) REVERT: Q 4 ASN cc_start: 0.8776 (t0) cc_final: 0.8407 (t0) REVERT: Q 43 LYS cc_start: 0.8604 (ttpt) cc_final: 0.7965 (tptm) REVERT: Q 107 LYS cc_start: 0.7817 (mptt) cc_final: 0.7364 (mmtm) REVERT: R 12 LYS cc_start: 0.9018 (ptpp) cc_final: 0.8811 (ptpp) REVERT: R 62 PHE cc_start: 0.6597 (OUTLIER) cc_final: 0.5909 (m-80) REVERT: R 89 ARG cc_start: 0.8446 (mmp80) cc_final: 0.8211 (mmp80) REVERT: S 8 ARG cc_start: 0.7406 (tpp-160) cc_final: 0.7188 (tpp-160) REVERT: S 15 LEU cc_start: 0.8509 (tp) cc_final: 0.8114 (tp) REVERT: S 23 ARG cc_start: 0.9026 (OUTLIER) cc_final: 0.8762 (ttt180) REVERT: S 39 ASP cc_start: 0.8953 (t0) cc_final: 0.8347 (t0) REVERT: S 70 HIS cc_start: 0.8732 (m90) cc_final: 0.8476 (m90) REVERT: S 78 LEU cc_start: 0.8665 (tp) cc_final: 0.8193 (tp) REVERT: S 82 LYS cc_start: 0.8913 (mmmt) cc_final: 0.8453 (mmtt) REVERT: T 61 GLN cc_start: 0.9061 (tp40) cc_final: 0.8430 (tt0) REVERT: U 1 MET cc_start: 0.7954 (tpt) cc_final: 0.6424 (ttm) REVERT: U 9 HIS cc_start: 0.7231 (m90) cc_final: 0.6545 (m90) REVERT: U 18 GLN cc_start: 0.8664 (OUTLIER) cc_final: 0.7832 (pm20) REVERT: U 35 ARG cc_start: 0.8645 (ttp-110) cc_final: 0.8354 (mtm180) REVERT: U 38 PHE cc_start: 0.8652 (p90) cc_final: 0.8188 (p90) REVERT: U 79 ASN cc_start: 0.8336 (m110) cc_final: 0.7931 (t0) REVERT: V 14 ASP cc_start: 0.7641 (t70) cc_final: 0.7163 (t0) REVERT: V 15 LYS cc_start: 0.9242 (ptpp) cc_final: 0.8733 (ptmt) REVERT: V 64 ARG cc_start: 0.7709 (OUTLIER) cc_final: 0.7377 (mtm-85) REVERT: V 66 LEU cc_start: 0.7138 (OUTLIER) cc_final: 0.6780 (mm) REVERT: V 76 ARG cc_start: 0.8681 (ptt-90) cc_final: 0.8366 (ptp90) REVERT: W 24 ASP cc_start: 0.8116 (t0) cc_final: 0.7862 (t0) REVERT: X 9 PHE cc_start: 0.7553 (t80) cc_final: 0.7259 (t80) REVERT: X 48 ILE cc_start: 0.8024 (mm) cc_final: 0.7734 (tp) REVERT: Y 27 MET cc_start: 0.9258 (ttm) cc_final: 0.8939 (tpt) REVERT: Y 52 GLU cc_start: 0.8913 (tp30) cc_final: 0.8479 (tm-30) REVERT: Y 54 GLN cc_start: 0.8313 (tt0) cc_final: 0.7721 (tm-30) REVERT: Y 59 ARG cc_start: 0.8687 (mtp-110) cc_final: 0.8244 (mtp-110) REVERT: Z 65 ARG cc_start: 0.7992 (tmt170) cc_final: 0.7772 (tmt170) REVERT: a 8 MET cc_start: 0.6042 (mpp) cc_final: 0.5688 (mpp) outliers start: 379 outliers final: 334 residues processed: 1829 average time/residue: 1.4538 time to fit residues: 4628.7301 Evaluate side-chains 1969 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 1613 time to evaluate : 6.553 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 255 LYS Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 15 PHE Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 15 SER Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 27 LEU Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 65 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 41 GLU Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 37 LYS Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 31 ARG Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 35 HIS Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 91 ASP Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 20 MET Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 89 SER Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 2 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 57 TYR Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 34 SER Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain C residue 20 TYR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 55 GLU Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 170 ILE Chi-restraints excluded: chain H residue 7 ASN Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 84 TYR Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 86 LEU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 118 ASN Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 23 ARG Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 18 GLN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain W residue 9 PHE Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 5 LYS Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 8 ASN Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 224 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 946 optimal weight: 50.0000 chunk 623 optimal weight: 40.0000 chunk 1003 optimal weight: 10.0000 chunk 612 optimal weight: 10.0000 chunk 476 optimal weight: 4.9990 chunk 697 optimal weight: 20.0000 chunk 1053 optimal weight: 20.0000 chunk 969 optimal weight: 10.0000 chunk 838 optimal weight: 40.0000 chunk 87 optimal weight: 8.9990 chunk 647 optimal weight: 10.0000 overall best weight: 8.7996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 231 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN n 23 ASN ** n 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 51 ASN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8203 moved from start: 0.5411 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.119 163217 Z= 0.417 Angle : 0.806 14.754 244200 Z= 0.406 Chirality : 0.043 0.542 31236 Planarity : 0.006 0.087 13083 Dihedral : 23.727 179.109 81771 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 28.96 Ramachandran Plot: Outliers : 0.19 % Allowed : 12.40 % Favored : 87.41 % Rotamer: Outliers : 7.78 % Allowed : 29.70 % Favored : 62.52 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.10), residues: 5919 helix: -0.69 (0.11), residues: 1847 sheet: -2.05 (0.16), residues: 926 loop : -2.27 (0.11), residues: 3146 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRP G 95 HIS 0.016 0.002 HIS j 80 PHE 0.055 0.003 PHE G 89 TYR 0.029 0.002 TYR o 36 ARG 0.038 0.001 ARG p 52 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11838 Ramachandran restraints generated. 5919 Oldfield, 0 Emsley, 5919 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2004 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 382 poor density : 1622 time to evaluate : 6.736 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: b 113 ASP cc_start: 0.8277 (t0) cc_final: 0.7844 (t0) REVERT: b 204 LEU cc_start: 0.8865 (mt) cc_final: 0.8477 (mp) REVERT: c 149 ASN cc_start: 0.7968 (t0) cc_final: 0.7691 (t0) REVERT: d 46 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8565 (mt0) REVERT: d 94 GLN cc_start: 0.7997 (OUTLIER) cc_final: 0.7249 (pm20) REVERT: d 185 LYS cc_start: 0.6862 (mmtp) cc_final: 0.6427 (mmtt) REVERT: e 3 LEU cc_start: 0.9143 (mt) cc_final: 0.8769 (mt) REVERT: e 21 TYR cc_start: 0.8638 (m-80) cc_final: 0.8028 (m-80) REVERT: e 25 MET cc_start: 0.8654 (mmm) cc_final: 0.7927 (tpp) REVERT: e 37 MET cc_start: 0.8166 (mtt) cc_final: 0.7804 (mtt) REVERT: e 86 CYS cc_start: 0.7179 (OUTLIER) cc_final: 0.6934 (p) REVERT: e 99 PHE cc_start: 0.8891 (t80) cc_final: 0.8575 (t80) REVERT: e 100 GLU cc_start: 0.8324 (tt0) cc_final: 0.7814 (tm-30) REVERT: e 104 THR cc_start: 0.8734 (p) cc_final: 0.8178 (p) REVERT: e 149 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8118 (ttp80) REVERT: f 63 GLN cc_start: 0.8606 (tt0) cc_final: 0.8201 (tt0) REVERT: f 136 ASP cc_start: 0.8320 (t70) cc_final: 0.8030 (t0) REVERT: f 142 GLN cc_start: 0.8208 (tp40) cc_final: 0.7663 (mm110) REVERT: g 117 LEU cc_start: 0.5827 (OUTLIER) cc_final: 0.4780 (tp) REVERT: g 127 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7411 (tp30) REVERT: h 1 MET cc_start: 0.2323 (OUTLIER) cc_final: -0.0377 (ttt) REVERT: h 123 ILE cc_start: 0.7520 (OUTLIER) cc_final: 0.6933 (tp) REVERT: i 35 MET cc_start: 0.9452 (mmp) cc_final: 0.9207 (pmm) REVERT: i 120 ASP cc_start: 0.9073 (OUTLIER) cc_final: 0.8782 (p0) REVERT: i 124 MET cc_start: 0.3820 (mmp) cc_final: 0.3593 (mmp) REVERT: j 39 LYS cc_start: 0.8821 (mttt) cc_final: 0.8425 (mttt) REVERT: j 90 GLU cc_start: 0.8771 (mt-10) cc_final: 0.8395 (mm-30) REVERT: j 92 MET cc_start: 0.8049 (tpt) cc_final: 0.7742 (tpp) REVERT: j 138 GLN cc_start: 0.8733 (pt0) cc_final: 0.8118 (pm20) REVERT: k 18 ARG cc_start: 0.9012 (mtp85) cc_final: 0.8553 (mtp85) REVERT: k 44 LYS cc_start: 0.8847 (mmtt) cc_final: 0.8637 (mmtt) REVERT: k 93 GLN cc_start: 0.8758 (mp10) cc_final: 0.8328 (mp10) REVERT: k 98 ARG cc_start: 0.7260 (mtp180) cc_final: 0.6588 (mtp180) REVERT: l 38 GLN cc_start: 0.8447 (tm-30) cc_final: 0.8245 (tm-30) REVERT: l 58 TYR cc_start: 0.8200 (p90) cc_final: 0.7547 (p90) REVERT: l 66 PHE cc_start: 0.8966 (p90) cc_final: 0.8611 (p90) REVERT: m 11 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.8427 (mtpt) REVERT: m 17 ASN cc_start: 0.8836 (t0) cc_final: 0.8514 (m-40) REVERT: m 26 VAL cc_start: 0.8310 (OUTLIER) cc_final: 0.7951 (p) REVERT: m 45 GLN cc_start: 0.8660 (mt0) cc_final: 0.8361 (mt0) REVERT: m 47 GLU cc_start: 0.8680 (tt0) cc_final: 0.7851 (tm-30) REVERT: m 55 ARG cc_start: 0.8225 (mmm160) cc_final: 0.7812 (mmm160) REVERT: m 64 TRP cc_start: 0.8970 (m-10) cc_final: 0.8508 (m-10) REVERT: m 104 GLU cc_start: 0.8117 (mt-10) cc_final: 0.7574 (mt-10) REVERT: n 13 ASN cc_start: 0.8976 (p0) cc_final: 0.8702 (p0) REVERT: n 96 ARG cc_start: 0.8027 (ttm170) cc_final: 0.7465 (ttp-170) REVERT: o 46 GLU cc_start: 0.7744 (pm20) cc_final: 0.7407 (pm20) REVERT: o 56 LYS cc_start: 0.8666 (ptmm) cc_final: 0.7884 (tppt) REVERT: p 2 ASN cc_start: 0.7627 (m-40) cc_final: 0.7011 (p0) REVERT: p 3 ILE cc_start: 0.7771 (mp) cc_final: 0.7290 (mp) REVERT: p 12 MET cc_start: 0.8427 (mtm) cc_final: 0.7973 (mtm) REVERT: p 28 LYS cc_start: 0.8861 (mttt) cc_final: 0.8476 (mmtp) REVERT: q 60 TRP cc_start: 0.8563 (m-10) cc_final: 0.7823 (m-90) REVERT: q 70 GLN cc_start: 0.9257 (tt0) cc_final: 0.8858 (tm-30) REVERT: q 90 ASP cc_start: 0.7275 (OUTLIER) cc_final: 0.7066 (p0) REVERT: q 105 PHE cc_start: 0.9340 (t80) cc_final: 0.8915 (t80) REVERT: r 60 LYS cc_start: 0.7978 (mttp) cc_final: 0.7629 (mtmt) REVERT: r 81 LYS cc_start: 0.9022 (mmtm) cc_final: 0.8130 (mmtp) REVERT: s 8 ARG cc_start: 0.8943 (mtp180) cc_final: 0.8227 (mtp180) REVERT: s 15 GLN cc_start: 0.8780 (tt0) cc_final: 0.8409 (tt0) REVERT: s 19 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8697 (mm) REVERT: s 66 ILE cc_start: 0.8745 (OUTLIER) cc_final: 0.8347 (tt) REVERT: s 69 LEU cc_start: 0.8039 (tp) cc_final: 0.7832 (tp) REVERT: t 6 ARG cc_start: 0.7766 (tpt170) cc_final: 0.7127 (mpt180) REVERT: t 32 LEU cc_start: 0.8530 (mm) cc_final: 0.8023 (pt) REVERT: t 56 GLU cc_start: 0.8174 (mm-30) cc_final: 0.7727 (mm-30) REVERT: t 79 ASP cc_start: 0.9045 (p0) cc_final: 0.8817 (p0) REVERT: t 87 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8842 (mp) REVERT: u 5 ARG cc_start: 0.8264 (mtt90) cc_final: 0.7867 (mtt90) REVERT: u 38 ILE cc_start: 0.8323 (mm) cc_final: 0.8045 (mp) REVERT: v 7 GLU cc_start: 0.6984 (tm-30) cc_final: 0.6428 (tm-30) REVERT: v 50 MET cc_start: 0.8872 (ttm) cc_final: 0.8546 (tpp) REVERT: v 53 LYS cc_start: 0.8615 (mttt) cc_final: 0.8163 (mtmm) REVERT: v 79 ARG cc_start: 0.8938 (OUTLIER) cc_final: 0.8465 (ttp-170) REVERT: v 87 GLN cc_start: 0.8014 (mm110) cc_final: 0.7523 (mm-40) REVERT: v 91 PHE cc_start: 0.8208 (m-80) cc_final: 0.7940 (m-80) REVERT: w 15 LYS cc_start: 0.8109 (mmtm) cc_final: 0.7901 (mmtm) REVERT: w 64 LYS cc_start: 0.7931 (tppp) cc_final: 0.7383 (tppp) REVERT: w 66 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7501 (mp0) REVERT: y 13 GLU cc_start: 0.8047 (mm-30) cc_final: 0.7708 (mm-30) REVERT: y 38 GLN cc_start: 0.8692 (mm-40) cc_final: 0.8338 (mm-40) REVERT: y 47 ARG cc_start: 0.8599 (mtp180) cc_final: 0.7992 (mtm110) REVERT: z 30 ARG cc_start: 0.9029 (ptt90) cc_final: 0.8321 (ptt90) REVERT: B 14 MET cc_start: 0.8033 (mpp) cc_final: 0.7736 (mpp) REVERT: D 4 THR cc_start: 0.8280 (p) cc_final: 0.7847 (t) REVERT: D 6 GLN cc_start: 0.8516 (mm-40) cc_final: 0.8146 (mm110) REVERT: D 15 SER cc_start: 0.9329 (m) cc_final: 0.8694 (p) REVERT: E 34 LYS cc_start: 0.7998 (mmmt) cc_final: 0.7552 (ptmm) REVERT: E 39 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7832 (ttt180) REVERT: F 14 CYS cc_start: 0.7256 (m) cc_final: 0.6504 (m) REVERT: F 30 GLU cc_start: 0.8355 (tm-30) cc_final: 0.8026 (tm-30) REVERT: G 15 PHE cc_start: 0.8064 (m-80) cc_final: 0.7830 (m-10) REVERT: G 18 GLN cc_start: 0.8319 (mt0) cc_final: 0.8059 (tp40) REVERT: G 65 LYS cc_start: 0.8679 (mmmt) cc_final: 0.8476 (mmmt) REVERT: G 67 LEU cc_start: 0.8252 (tp) cc_final: 0.7853 (tp) REVERT: G 90 PHE cc_start: 0.8585 (p90) cc_final: 0.8303 (p90) REVERT: G 91 VAL cc_start: 0.9390 (p) cc_final: 0.9139 (m) REVERT: G 108 GLN cc_start: 0.9008 (mp10) cc_final: 0.8806 (mp10) REVERT: G 112 ARG cc_start: 0.9122 (tpt90) cc_final: 0.8906 (tpt170) REVERT: G 136 ARG cc_start: 0.9101 (mtm180) cc_final: 0.8501 (mtm110) REVERT: G 168 GLU cc_start: 0.9234 (tp30) cc_final: 0.8613 (tm-30) REVERT: H 15 LYS cc_start: 0.8222 (mmmt) cc_final: 0.7975 (mmtt) REVERT: H 31 ASN cc_start: 0.8387 (t0) cc_final: 0.7902 (t0) REVERT: H 85 LYS cc_start: 0.9431 (tttm) cc_final: 0.9085 (tmtt) REVERT: H 126 ARG cc_start: 0.8702 (mtt180) cc_final: 0.8299 (mtt90) REVERT: H 131 ARG cc_start: 0.8931 (tpt170) cc_final: 0.8165 (tpp80) REVERT: H 163 ARG cc_start: 0.8116 (ptt180) cc_final: 0.7805 (ptt180) REVERT: H 183 TYR cc_start: 0.7746 (t80) cc_final: 0.7038 (t80) REVERT: H 200 TRP cc_start: 0.8626 (m-90) cc_final: 0.8213 (m-90) REVERT: I 35 GLN cc_start: 0.5697 (OUTLIER) cc_final: 0.5456 (pm20) REVERT: I 104 MET cc_start: 0.5504 (OUTLIER) cc_final: 0.4371 (tpt) REVERT: J 11 GLN cc_start: 0.8833 (tp-100) cc_final: 0.8586 (tp-100) REVERT: J 12 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7553 (mt-10) REVERT: J 19 ARG cc_start: 0.8155 (ptm-80) cc_final: 0.6879 (mtt180) REVERT: J 70 MET cc_start: 0.8483 (tpt) cc_final: 0.8178 (mmm) REVERT: J 104 ILE cc_start: 0.8531 (mm) cc_final: 0.7938 (mm) REVERT: K 9 MET cc_start: 0.7320 (mpp) cc_final: 0.7083 (mpp) REVERT: K 53 LYS cc_start: 0.7403 (mmtm) cc_final: 0.6989 (mmtm) REVERT: L 27 ASN cc_start: 0.9305 (m-40) cc_final: 0.8242 (t0) REVERT: L 41 ILE cc_start: 0.7697 (tt) cc_final: 0.7286 (tt) REVERT: L 77 ARG cc_start: 0.8417 (ttt180) cc_final: 0.8137 (ttt180) REVERT: L 108 ARG cc_start: 0.8658 (mmt180) cc_final: 0.7816 (mmm-85) REVERT: L 115 MET cc_start: 0.7826 (ttm) cc_final: 0.7305 (ptm) REVERT: L 143 MET cc_start: 0.8910 (mmm) cc_final: 0.8678 (mmm) REVERT: M 4 ASP cc_start: 0.8809 (t70) cc_final: 0.8244 (t0) REVERT: M 42 GLU cc_start: 0.8555 (tp30) cc_final: 0.7837 (tp30) REVERT: M 65 PHE cc_start: 0.7955 (t80) cc_final: 0.7656 (t80) REVERT: M 66 GLN cc_start: 0.8852 (mm110) cc_final: 0.8561 (mm-40) REVERT: M 112 ASP cc_start: 0.8879 (p0) cc_final: 0.8564 (p0) REVERT: N 45 MET cc_start: 0.8437 (ptp) cc_final: 0.8142 (ptp) REVERT: N 60 LEU cc_start: 0.7988 (mt) cc_final: 0.7556 (mt) REVERT: N 74 GLN cc_start: 0.8109 (mt0) cc_final: 0.7429 (mt0) REVERT: N 88 GLU cc_start: 0.8703 (OUTLIER) cc_final: 0.8186 (pm20) REVERT: N 123 ARG cc_start: 0.8578 (mmt90) cc_final: 0.7987 (mtp85) REVERT: P 67 GLU cc_start: 0.9350 (mt-10) cc_final: 0.9063 (mt-10) REVERT: P 105 ARG cc_start: 0.8524 (mtm110) cc_final: 0.7926 (ttp-110) REVERT: Q 4 ASN cc_start: 0.8813 (t0) cc_final: 0.8457 (t0) REVERT: Q 43 LYS cc_start: 0.8600 (ttpt) cc_final: 0.7990 (tptm) REVERT: Q 107 LYS cc_start: 0.7830 (mptt) cc_final: 0.7358 (mmtm) REVERT: R 12 LYS cc_start: 0.9011 (ptpp) cc_final: 0.8804 (ptpp) REVERT: R 62 PHE cc_start: 0.6652 (OUTLIER) cc_final: 0.5953 (m-80) REVERT: R 89 ARG cc_start: 0.8507 (mmp80) cc_final: 0.8273 (mmp80) REVERT: S 15 LEU cc_start: 0.8553 (tp) cc_final: 0.8186 (tp) REVERT: S 23 ARG cc_start: 0.9047 (OUTLIER) cc_final: 0.8843 (ttt180) REVERT: S 39 ASP cc_start: 0.8822 (t0) cc_final: 0.8348 (t0) REVERT: S 70 HIS cc_start: 0.8789 (m90) cc_final: 0.8535 (m90) REVERT: S 78 LEU cc_start: 0.8714 (tp) cc_final: 0.8232 (tp) REVERT: S 82 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8524 (mmtt) REVERT: T 61 GLN cc_start: 0.9083 (tp40) cc_final: 0.8467 (tt0) REVERT: U 1 MET cc_start: 0.7960 (tpt) cc_final: 0.6512 (ttm) REVERT: U 9 HIS cc_start: 0.7240 (m90) cc_final: 0.6555 (m90) REVERT: U 18 GLN cc_start: 0.8684 (OUTLIER) cc_final: 0.7854 (pm20) REVERT: U 35 ARG cc_start: 0.8607 (ttp-110) cc_final: 0.8277 (mtm180) REVERT: U 79 ASN cc_start: 0.8316 (m110) cc_final: 0.7917 (t0) REVERT: V 14 ASP cc_start: 0.7459 (t70) cc_final: 0.6966 (t0) REVERT: V 15 LYS cc_start: 0.9273 (ptpp) cc_final: 0.8772 (ptmt) REVERT: V 64 ARG cc_start: 0.7654 (OUTLIER) cc_final: 0.7363 (mtm-85) REVERT: V 66 LEU cc_start: 0.7230 (OUTLIER) cc_final: 0.6827 (mm) REVERT: V 76 ARG cc_start: 0.8692 (ptt-90) cc_final: 0.8381 (ptp90) REVERT: W 24 ASP cc_start: 0.8016 (t0) cc_final: 0.7770 (t0) REVERT: X 9 PHE cc_start: 0.7603 (t80) cc_final: 0.7321 (t80) REVERT: X 48 ILE cc_start: 0.8044 (mm) cc_final: 0.7758 (tp) REVERT: Y 27 MET cc_start: 0.9258 (ttm) cc_final: 0.8940 (tpt) REVERT: Y 52 GLU cc_start: 0.8909 (tp30) cc_final: 0.8599 (tm-30) REVERT: Y 54 GLN cc_start: 0.8277 (tt0) cc_final: 0.7715 (tm-30) REVERT: Y 59 ARG cc_start: 0.8722 (mtp-110) cc_final: 0.8294 (mtp-110) REVERT: a 8 MET cc_start: 0.6082 (mpp) cc_final: 0.5730 (mpp) outliers start: 382 outliers final: 337 residues processed: 1810 average time/residue: 1.3234 time to fit residues: 4125.9363 Evaluate side-chains 1964 residues out of total 4909 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 1602 time to evaluate : 6.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 44 ASN Chi-restraints excluded: chain b residue 64 VAL Chi-restraints excluded: chain b residue 66 PHE Chi-restraints excluded: chain b residue 85 ASN Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 92 LEU Chi-restraints excluded: chain b residue 115 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 143 VAL Chi-restraints excluded: chain b residue 163 ILE Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 180 MET Chi-restraints excluded: chain b residue 183 VAL Chi-restraints excluded: chain b residue 190 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 245 THR Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 255 LYS Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 15 PHE Chi-restraints excluded: chain c residue 35 THR Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 61 THR Chi-restraints excluded: chain c residue 91 THR Chi-restraints excluded: chain c residue 96 ILE Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 131 ASP Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 145 SER Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 188 LEU Chi-restraints excluded: chain d residue 15 SER Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 27 LEU Chi-restraints excluded: chain d residue 46 GLN Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 52 VAL Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 138 LEU Chi-restraints excluded: chain d residue 156 ASN Chi-restraints excluded: chain e residue 4 HIS Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 41 GLU Chi-restraints excluded: chain e residue 43 ILE Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 105 ILE Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 142 TYR Chi-restraints excluded: chain e residue 149 ARG Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 16 VAL Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 50 THR Chi-restraints excluded: chain f residue 112 VAL Chi-restraints excluded: chain f residue 129 GLU Chi-restraints excluded: chain f residue 147 LEU Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 5 LEU Chi-restraints excluded: chain g residue 28 ASN Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 117 LEU Chi-restraints excluded: chain g residue 127 GLU Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 26 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 123 ILE Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 120 ASP Chi-restraints excluded: chain j residue 11 VAL Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 78 THR Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 31 ARG Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 37 ASP Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 56 ASP Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 109 SER Chi-restraints excluded: chain k residue 122 VAL Chi-restraints excluded: chain l residue 35 HIS Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 76 GLU Chi-restraints excluded: chain l residue 101 ILE Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain m residue 11 LYS Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 26 VAL Chi-restraints excluded: chain m residue 28 PHE Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 128 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain m residue 131 VAL Chi-restraints excluded: chain m residue 132 THR Chi-restraints excluded: chain n residue 1 MET Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 10 LEU Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 89 SER Chi-restraints excluded: chain n residue 115 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 2 ASP Chi-restraints excluded: chain o residue 8 ILE Chi-restraints excluded: chain o residue 12 THR Chi-restraints excluded: chain o residue 18 LEU Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 69 ASP Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain o residue 115 LEU Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 19 PHE Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 67 GLU Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 74 SER Chi-restraints excluded: chain q residue 76 SER Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 116 LEU Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 76 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 81 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain t residue 85 VAL Chi-restraints excluded: chain t residue 87 LEU Chi-restraints excluded: chain u residue 14 THR Chi-restraints excluded: chain u residue 17 ASP Chi-restraints excluded: chain u residue 24 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 61 GLU Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 17 SER Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 40 ILE Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 79 ARG Chi-restraints excluded: chain v residue 92 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 32 ILE Chi-restraints excluded: chain w residue 33 ILE Chi-restraints excluded: chain w residue 68 LYS Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 50 VAL Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 64 ASP Chi-restraints excluded: chain y residue 34 SER Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 34 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 10 SER Chi-restraints excluded: chain B residue 31 LYS Chi-restraints excluded: chain C residue 20 TYR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 39 ASP Chi-restraints excluded: chain D residue 8 SER Chi-restraints excluded: chain D residue 26 ASN Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 2 LYS Chi-restraints excluded: chain E residue 3 ILE Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 39 ARG Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 57 VAL Chi-restraints excluded: chain F residue 20 ASP Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 39 ILE Chi-restraints excluded: chain G residue 55 GLU Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 161 PHE Chi-restraints excluded: chain G residue 170 ILE Chi-restraints excluded: chain H residue 7 ASN Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 110 LEU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 148 ILE Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 194 VAL Chi-restraints excluded: chain H residue 201 ILE Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 104 MET Chi-restraints excluded: chain I residue 154 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain J residue 29 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 110 MET Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 10 VAL Chi-restraints excluded: chain K residue 55 HIS Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 20 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 37 THR Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 114 SER Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 129 ASN Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 61 THR Chi-restraints excluded: chain M residue 68 LYS Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 82 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 104 SER Chi-restraints excluded: chain M residue 106 SER Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 61 ASP Chi-restraints excluded: chain N residue 62 LEU Chi-restraints excluded: chain N residue 64 ILE Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain N residue 86 LEU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 69 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain O residue 98 VAL Chi-restraints excluded: chain P residue 25 SER Chi-restraints excluded: chain P residue 35 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 69 CYS Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 118 ASN Chi-restraints excluded: chain Q residue 6 LEU Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 78 VAL Chi-restraints excluded: chain Q residue 101 LEU Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 32 ILE Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 19 TYR Chi-restraints excluded: chain S residue 23 ARG Chi-restraints excluded: chain S residue 55 SER Chi-restraints excluded: chain S residue 63 CYS Chi-restraints excluded: chain S residue 83 VAL Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 60 SER Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain U residue 18 GLN Chi-restraints excluded: chain U residue 36 VAL Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain U residue 78 VAL Chi-restraints excluded: chain V residue 7 LEU Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 17 GLU Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 45 VAL Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 64 ARG Chi-restraints excluded: chain V residue 66 LEU Chi-restraints excluded: chain W residue 12 PHE Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain W residue 64 LEU Chi-restraints excluded: chain X residue 5 LYS Chi-restraints excluded: chain X residue 36 ARG Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 22 CYS Chi-restraints excluded: chain Z residue 42 THR Chi-restraints excluded: chain a residue 39 VAL Chi-restraints excluded: chain a residue 48 LEU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 64 VAL Chi-restraints excluded: chain a residue 224 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1057 random chunks: chunk 514 optimal weight: 5.9990 chunk 666 optimal weight: 10.0000 chunk 893 optimal weight: 10.0000 chunk 256 optimal weight: 2.9990 chunk 773 optimal weight: 10.0000 chunk 123 optimal weight: 6.9990 chunk 233 optimal weight: 3.9990 chunk 839 optimal weight: 50.0000 chunk 351 optimal weight: 5.9990 chunk 862 optimal weight: 10.0000 chunk 106 optimal weight: 0.0970 overall best weight: 3.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 242 HIS ** c 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 173 GLN ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 93 ASN m 3 GLN n 23 ASN ** n 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 GLN ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 8 ASN ** G 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 141 HIS ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 27 GLN ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3817 r_free = 0.3817 target = 0.112923 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3444 r_free = 0.3444 target = 0.090954 restraints weight = 458821.066| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.093545 restraints weight = 142920.425| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.094245 restraints weight = 74350.085| |-----------------------------------------------------------------------------| r_work (final): 0.3493 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3490 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3490 r_free = 0.3490 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3490 r_free = 0.3490 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3490 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8128 moved from start: 0.5365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 163217 Z= 0.223 Angle : 0.659 14.267 244200 Z= 0.335 Chirality : 0.036 0.495 31236 Planarity : 0.005 0.066 13083 Dihedral : 23.619 178.469 81771 Min Nonbonded Distance : 1.985 Molprobity Statistics. All-atom Clashscore : 21.13 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.09 % Favored : 89.74 % Rotamer: Outliers : 6.50 % Allowed : 31.25 % Favored : 62.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.23 (0.11), residues: 5919 helix: -0.36 (0.12), residues: 1847 sheet: -1.80 (0.16), residues: 948 loop : -2.10 (0.11), residues: 3124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP G 95 HIS 0.012 0.001 HIS j 80 PHE 0.044 0.002 PHE G 89 TYR 0.027 0.002 TYR o 36 ARG 0.039 0.001 ARG p 52 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 54539.27 seconds wall clock time: 946 minutes 29.87 seconds (56789.87 seconds total)