Starting phenix.real_space_refine on Fri Mar 1 14:01:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd6_21625/03_2024/6wd6_21625_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd6_21625/03_2024/6wd6_21625.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/6wd6_21625/03_2024/6wd6_21625.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd6_21625/03_2024/6wd6_21625.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd6_21625/03_2024/6wd6_21625_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd6_21625/03_2024/6wd6_21625_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= 0.111 sd= 0.831 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 4805 5.49 5 S 167 5.16 5 C 77300 2.51 5 N 28455 2.21 5 O 42376 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 198": "OE1" <-> "OE2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ASP 39": "OD1" <-> "OD2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c GLU 89": "OE1" <-> "OE2" Residue "c GLU 168": "OE1" <-> "OE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" 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 ASP 91": "OD1" <-> "OD2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 155": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d GLU 198": "OE1" <-> "OE2" Residue "e ASP 9": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 91": "NH1" <-> "NH2" 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 ARG 132": "NH1" <-> "NH2" Residue "e GLU 133": "OE1" <-> "OE2" Residue "e GLU 163": "OE1" <-> "OE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f GLU 166": "OE1" <-> "OE2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 53": "OE1" <-> "OE2" Residue "g ASP 86": "OD1" <-> "OD2" Residue "g ASP 98": "OD1" <-> "OD2" Residue "g PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 137": "OE1" <-> "OE2" Residue "h PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 49": "OE1" <-> "OE2" Residue "i ASP 95": "OD1" <-> "OD2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j GLU 31": "OE1" <-> "OE2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j GLU 129": "OE1" <-> "OE2" Residue "k GLU 4": "OE1" <-> "OE2" Residue "k ASP 12": "OD1" <-> "OD2" 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 ARG 126": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 18": "NH1" <-> "NH2" 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 GLU 75": "OE1" <-> "OE2" Residue "m GLU 90": "OE1" <-> "OE2" 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 GLU 32": "OE1" <-> "OE2" Residue "n GLU 43": "OE1" <-> "OE2" 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 GLU 20": "OE1" <-> "OE2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o GLU 46": "OE1" <-> "OE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o GLU 84": "OE1" <-> "OE2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p ASP 15": "OD1" <-> "OD2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p GLU 43": "OE1" <-> "OE2" 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 ASP 48": "OD1" <-> "OD2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q ASP 101": "OD1" <-> "OD2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ASP 26": "OD1" <-> "OD2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "r PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 65": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 42": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "t ASP 79": "OD1" <-> "OD2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ASP 8": "OD1" <-> "OD2" Residue "u ASP 17": "OD1" <-> "OD2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 35": "OE1" <-> "OE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 69": "OE1" <-> "OE2" Residue "x GLU 75": "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 ARG 51": "NH1" <-> "NH2" Residue "C GLU 31": "OE1" <-> "OE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C GLU 50": "OE1" <-> "OE2" 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 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 "G ASP 7": "OD1" <-> "OD2" Residue "G ASP 87": "OD1" <-> "OD2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 115": "OD1" <-> "OD2" Residue "G GLU 117": "OE1" <-> "OE2" Residue "G ASP 126": "OD1" <-> "OD2" Residue "G GLU 132": "OE1" <-> "OE2" Residue "G GLU 141": "OE1" <-> "OE2" Residue "G GLU 144": "OE1" <-> "OE2" Residue "G ASP 204": "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 ASP 82": "OD1" <-> "OD2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H GLU 109": "OE1" <-> "OE2" Residue "H ASP 117": "OD1" <-> "OD2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H ASP 182": "OD1" <-> "OD2" Residue "H TYR 192": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I ASP 49": "OD1" <-> "OD2" Residue "I GLU 68": "OE1" <-> "OE2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I GLU 159": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K ASP 41": "OD1" <-> "OD2" Residue "K GLU 75": "OE1" <-> "OE2" Residue "K ASP 82": "OD1" <-> "OD2" Residue "L PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 39": "OE1" <-> "OE2" Residue "L GLU 47": "OE1" <-> "OE2" Residue "L ASP 125": "OD1" <-> "OD2" Residue "L ASP 139": "OD1" <-> "OD2" Residue "M ASP 4": "OD1" <-> "OD2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M ASP 47": "OD1" <-> "OD2" Residue "M GLU 59": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M GLU 123": "OE1" <-> "OE2" Residue "N PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 41": "OE1" <-> "OE2" Residue "N GLU 58": "OE1" <-> "OE2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N ASP 106": "OD1" <-> "OD2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 60": "OD1" <-> "OD2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "O ASP 91": "OD1" <-> "OD2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q GLU 75": "OE1" <-> "OE2" Residue "Q ASP 108": "OD1" <-> "OD2" Residue "R ASP 53": "OD1" <-> "OD2" Residue "R ASP 57": "OD1" <-> "OD2" Residue "R GLU 65": "OE1" <-> "OE2" Residue "R ASP 81": "OD1" <-> "OD2" Residue "S ASP 17": "OD1" <-> "OD2" Residue "S GLU 25": "OE1" <-> "OE2" Residue "S ASP 39": "OD1" <-> "OD2" Residue "S ASP 53": "OD1" <-> "OD2" Residue "T ASP 20": "OD1" <-> "OD2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "X ASP 63": "OD1" <-> "OD2" Residue "Z GLU 9": "OE1" <-> "OE2" Residue "Z PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z PHE 36": "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 56": "OD1" <-> "OD2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "8 TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 48": "OD1" <-> "OD2" Residue "8 ARG 59": "NH1" <-> "NH2" Residue "8 TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 87": "OD1" <-> "OD2" Residue "8 TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 142": "OD1" <-> "OD2" Residue "8 GLU 156": "OE1" <-> "OE2" Residue "8 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 186": "OE1" <-> "OE2" Residue "8 GLU 191": "OE1" <-> "OE2" Residue "8 PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 224": "NH1" <-> "NH2" Residue "8 GLU 241": "OE1" <-> "OE2" Residue "8 GLU 242": "OE1" <-> "OE2" Residue "8 GLU 244": "OE1" <-> "OE2" Residue "8 ARG 270": "NH1" <-> "NH2" Residue "8 GLU 273": "OE1" <-> "OE2" Residue "8 GLU 285": "OE1" <-> "OE2" Residue "8 GLU 286": "OE1" <-> "OE2" Residue "8 PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 346": "OE1" <-> "OE2" Residue "8 PHE 375": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153103 Number of models: 1 Model: "" Number of chains: 62 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': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} 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': 210, 'rna2p_pyr': 92, 'rna3p_pur': 1464, 'rna3p_pyr': 1137} Link IDs: {'rna2p': 302, 'rna3p': 2600} 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': 4, 'rna3p_pur': 34, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} 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': 7, 'rna2p_pyr': 5, 'rna3p_pur': 32, 'rna3p_pyr': 32} Link IDs: {'rna2p': 11, 'rna3p': 64} Chain: "8" Number of atoms: 2853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 2853 Classifications: {'peptide': 371} Link IDs: {'PTRANS': 16, 'TRANS': 354} Chain breaks: 1 Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Chain: "8" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'GDP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 1 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: 59.92, per 1000 atoms: 0.39 Number of scatterers: 153103 At special positions: 0 Unit cell: (279.93, 267.933, 238.607, 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 167 16.00 P 4805 15.00 O 42376 8.00 N 28455 7.00 C 77300 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: 61.99 Conformation dependent library (CDL) restraints added in 7.8 seconds 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11736 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: 195 helices and 76 sheets defined 38.5% alpha, 17.9% beta 1351 base pairs and 2847 stacking pairs defined. Time for finding SS restraints: 82.32 Creating SS restraints... Processing helix chain 'b' and resid 10 through 16 removed outlier: 7.674A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 6.617A 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: 4.043A 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: 3.866A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.664A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.475A 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: 6.159A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) Processing helix chain 'b' and resid 196 through 201 removed outlier: 4.414A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 56 through 61 removed outlier: 7.855A pdb=" N THR c 61 " --> pdb=" O ALA c 57 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 72 removed outlier: 3.627A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 103 removed outlier: 4.766A pdb=" N ALA c 102 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N ASP c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 98 through 103' Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 39 through 44 removed outlier: 3.546A pdb=" N GLY c 44 " --> pdb=" O ASP c 39 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 39 through 44' Processing helix chain 'd' and resid 15 through 20 Processing helix chain 'd' and resid 24 through 41 removed outlier: 3.666A pdb=" N ALA d 39 " --> pdb=" O TYR d 35 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ARG d 40 " --> pdb=" O ALA d 36 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLN d 41 " --> pdb=" O ALA d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 53 removed outlier: 7.822A pdb=" N THR d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.539A pdb=" N SER d 110 " --> pdb=" O LYS d 106 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU d 111 " --> pdb=" O SER d 107 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.873A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP d 140 " --> pdb=" O GLN d 136 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET d 141 " --> pdb=" O LYS d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 4.278A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 183 removed outlier: 3.731A pdb=" N PHE d 183 " --> pdb=" O SER d 179 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.691A pdb=" N LYS d 194 " --> pdb=" O ALA d 190 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLN d 195 " --> pdb=" O ASP d 191 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 20 removed outlier: 3.538A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) Processing helix chain 'e' and resid 45 through 61 removed outlier: 3.973A pdb=" N LEU e 49 " --> pdb=" O ASP e 45 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASP e 50 " --> pdb=" O LYS e 46 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA e 58 " --> pdb=" O ALA e 54 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N GLY e 61 " --> pdb=" O ALA e 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 110 removed outlier: 3.786A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 5.628A 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 141 through 146 removed outlier: 6.640A pdb=" N VAL e 145 " --> pdb=" O ASP e 141 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N ASP e 146 " --> pdb=" O TYR e 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 141 through 146' Processing helix chain 'e' and resid 161 through 173 removed outlier: 3.980A pdb=" N ALA e 167 " --> pdb=" O GLU e 163 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'e' and resid 39 through 44 removed outlier: 5.456A pdb=" N ALA e 42 " --> pdb=" O VAL e 39 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ILE e 43 " --> pdb=" O GLY e 40 " (cutoff:3.500A) Processing helix chain 'f' and resid 1 through 7 removed outlier: 3.817A 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: 3.571A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.586A pdb=" N ARG f 148 " --> pdb=" O ALA f 144 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR f 150 " --> pdb=" O ASP f 146 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG f 152 " --> pdb=" O ARG f 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.544A pdb=" N ALA g 26 " --> pdb=" O LYS g 22 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 50 removed outlier: 4.139A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ARG g 50 " --> pdb=" O PHE g 46 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 73 removed outlier: 5.555A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU g 58 " --> pdb=" O LEU g 54 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA g 59 " --> pdb=" O GLU g 55 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N ASN g 73 " --> pdb=" O ALA g 69 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 4.739A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL g 103 " --> pdb=" O ILE g 99 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA g 105 " --> pdb=" O ASP g 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.765A pdb=" N GLN h 9 " --> pdb=" O LEU h 5 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL h 18 " --> pdb=" O GLU h 14 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N GLY h 21 " --> pdb=" O GLU h 17 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.798A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS h 43 " --> pdb=" O THR h 39 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALA h 44 " --> pdb=" O GLU h 40 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 71 removed outlier: 3.866A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.561A pdb=" N CYS h 71 " --> pdb=" O THR h 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 62 through 71' Processing helix chain 'h' and resid 72 through 78 removed outlier: 4.898A pdb=" N PHE h 76 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL h 77 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLY h 78 " --> pdb=" O ASP h 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 72 through 78' Processing helix chain 'h' and resid 94 through 106 removed outlier: 4.389A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS h 105 " --> pdb=" O LYS h 101 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 114 removed outlier: 7.292A pdb=" N PHE h 113 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N GLU h 114 " --> pdb=" O ALA h 110 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 109 through 114' Processing helix chain 'i' and resid 23 through 29 removed outlier: 4.571A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) Processing helix chain 'i' and resid 33 through 46 removed outlier: 3.754A pdb=" N ALA i 40 " --> pdb=" O GLU i 36 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.692A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LYS i 81 " --> pdb=" O VAL i 77 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 114 removed outlier: 3.557A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.508A pdb=" N MET i 124 " --> pdb=" O ASP i 120 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG i 126 " --> pdb=" O GLU i 122 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N SER i 127 " --> pdb=" O ALA i 123 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.551A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 4.570A 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: 3.748A pdb=" N ARG j 120 " --> pdb=" O ARG j 116 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N LYS j 123 " --> pdb=" O PHE j 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 119 removed outlier: 5.678A pdb=" N MET k 113 " --> pdb=" O SER k 109 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N LYS k 114 " --> pdb=" O GLU k 110 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N ILE k 115 " --> pdb=" O LYS k 111 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE k 116 " --> pdb=" O PHE k 112 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Processing helix chain 'l' and resid 56 through 62 removed outlier: 3.512A 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: 3.923A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) Processing helix chain 'l' and resid 78 through 83 removed outlier: 4.147A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 5.022A 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 91 through 99 removed outlier: 4.755A pdb=" N LEU l 95 " --> pdb=" O ASP l 91 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N LYS l 96 " --> pdb=" O LEU l 92 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA l 98 " --> pdb=" O THR l 94 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.637A pdb=" N ARG l 132 " --> pdb=" O THR l 128 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.544A pdb=" N MET m 53 " --> pdb=" O ALA m 49 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG m 55 " --> pdb=" O ARG m 51 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.713A pdb=" N ALA m 116 " --> pdb=" O LEU m 112 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE m 117 " --> pdb=" O ALA m 113 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS m 123 " --> pdb=" O LEU m 119 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.522A pdb=" N VAL n 29 " --> pdb=" O ALA n 25 " (cutoff:3.500A) Processing helix chain 'n' and resid 37 through 58 removed outlier: 3.549A pdb=" N ARG n 45 " --> pdb=" O ALA n 41 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 3.731A pdb=" N ALA n 55 " --> pdb=" O LEU n 51 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 4.029A pdb=" N ARG n 63 " --> pdb=" O SER n 59 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 81 removed outlier: 4.521A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) Processing helix chain 'n' and resid 82 through 88 removed outlier: 3.778A pdb=" N ALA n 88 " --> pdb=" O GLY n 84 " (cutoff:3.500A) Processing helix chain 'o' and resid 2 through 22 removed outlier: 4.148A pdb=" N ALA o 6 " --> pdb=" O ASP o 2 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG o 10 " --> pdb=" O ALA o 6 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR o 12 " --> pdb=" O ILE o 8 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LEU o 21 " --> pdb=" O LYS o 17 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 4.996A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.690A pdb=" N LYS o 76 " --> pdb=" O ALA o 72 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU o 80 " --> pdb=" O LYS o 76 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.951A pdb=" N GLY o 114 " --> pdb=" O ALA o 110 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 13 removed outlier: 4.075A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N LYS p 13 " --> pdb=" O GLN p 9 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 103 removed outlier: 4.095A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 6.723A 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 'p' and resid 104 through 109 removed outlier: 5.929A pdb=" N ILE p 109 " --> pdb=" O LYS p 105 " (cutoff:3.500A) Processing helix chain 'q' and resid 6 through 21 removed outlier: 4.004A pdb=" N ARG q 12 " --> pdb=" O ILE q 8 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N HIS q 13 " --> pdb=" O ALA q 9 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LYS q 21 " --> pdb=" O LEU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 24 through 30 removed outlier: 4.506A pdb=" N SER q 28 " --> pdb=" O TYR q 24 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 38 through 60 removed outlier: 4.173A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) Processing helix chain 'q' and resid 62 through 72 Processing helix chain 'q' and resid 74 through 86 Processing helix chain 'q' and resid 90 through 101 Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 25 removed outlier: 3.673A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ARG s 18 " --> pdb=" O ALA s 14 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP s 22 " --> pdb=" O ARG s 18 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 39 removed outlier: 3.562A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 3.664A 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 1 through 11 removed outlier: 4.811A pdb=" N GLU t 5 " --> pdb=" O MET t 1 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG t 6 " --> pdb=" O ILE t 2 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU t 7 " --> pdb=" O ARG t 3 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N VAL t 10 " --> pdb=" O ARG t 6 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 27 removed outlier: 3.645A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.565A pdb=" N ALA t 45 " --> pdb=" O ALA t 41 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLN t 48 " --> pdb=" O LYS t 44 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU t 50 " --> pdb=" O ALA t 46 " (cutoff:3.500A) Processing helix chain 'u' and resid 35 through 40 removed outlier: 4.401A pdb=" N ASN u 39 " --> pdb=" O VAL u 35 " (cutoff:3.500A) removed outlier: 7.733A pdb=" N LEU u 40 " --> pdb=" O GLU u 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 35 through 40' Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.926A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 5.110A 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: 4.090A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 52 removed outlier: 4.271A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 59 removed outlier: 4.508A pdb=" N TYR v 57 " --> pdb=" O LYS v 53 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 3.729A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL x 57 " --> pdb=" O LYS x 53 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 1 through 6 removed outlier: 4.177A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 35 removed outlier: 3.525A pdb=" N ASN y 15 " --> pdb=" O VAL y 11 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ARG y 23 " --> pdb=" O LEU y 19 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLU y 24 " --> pdb=" O ASN y 20 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLN y 25 " --> pdb=" O LEU y 21 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N PHE y 26 " --> pdb=" O LEU y 22 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASN y 27 " --> pdb=" O ARG y 23 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 62 removed outlier: 4.250A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN y 45 " --> pdb=" O HIS y 41 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA y 51 " --> pdb=" O ARG y 47 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY y 62 " --> pdb=" O ASN y 58 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 removed outlier: 3.682A pdb=" N LEU z 24 " --> pdb=" O LYS z 20 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.999A pdb=" N ALA z 49 " --> pdb=" O GLY z 45 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL z 50 " --> pdb=" O MET z 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 3.511A pdb=" N ARG B 16 " --> pdb=" O ARG B 12 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.235A 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 23 removed outlier: 3.937A pdb=" N ALA D 23 " --> pdb=" O ARG D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 24 through 38 removed outlier: 3.744A pdb=" N LEU D 31 " --> pdb=" O GLY D 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.518A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 31 through 36 removed outlier: 5.036A pdb=" N LYS E 35 " --> pdb=" O ILE E 31 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N ALA E 36 " --> pdb=" O LEU E 32 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 31 through 36' Processing helix chain 'E' and resid 37 through 45 removed outlier: 3.635A pdb=" N ARG E 41 " --> pdb=" O THR E 37 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N HIS E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ARG E 44 " --> pdb=" O LYS E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix No H-bonds generated for 'chain 'E' and resid 37 through 45' Processing helix chain 'E' and resid 50 through 62 removed outlier: 4.659A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.478A 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 removed outlier: 3.593A pdb=" N MET G 8 " --> pdb=" O SER G 4 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU G 9 " --> pdb=" O MET G 5 " (cutoff:3.500A) Processing helix chain 'G' and resid 26 through 31 removed outlier: 5.955A pdb=" N PHE G 31 " --> pdb=" O LYS G 27 " (cutoff:3.500A) Processing helix chain 'G' and resid 41 through 63 Proline residue: G 47 - end of helix removed outlier: 3.592A pdb=" N GLU G 51 " --> pdb=" O PRO G 47 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA G 52 " --> pdb=" O MET G 48 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN G 57 " --> pdb=" O LEU G 53 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LYS G 58 " --> pdb=" O ALA G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 73 through 87 removed outlier: 4.781A pdb=" N GLU G 77 " --> pdb=" O ARG G 73 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ALA G 78 " --> pdb=" O ALA G 74 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASP G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA G 82 " --> pdb=" O ALA G 78 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N CYS G 86 " --> pdb=" O ALA G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 3.564A pdb=" N ARG G 107 " --> pdb=" O TRP G 103 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASP G 115 " --> pdb=" O LYS G 111 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU G 116 " --> pdb=" O ARG G 112 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 4.845A pdb=" N THR G 129 " --> pdb=" O PHE G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 130 through 147 removed outlier: 3.650A pdb=" N GLU G 139 " --> pdb=" O MET G 135 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU G 143 " --> pdb=" O GLU G 139 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 148 through 154 removed outlier: 5.228A pdb=" N ASP G 152 " --> pdb=" O GLY G 148 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N MET G 153 " --> pdb=" O GLY G 149 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N GLY G 154 " --> pdb=" O ILE G 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 148 through 154' Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 3.703A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ASN G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LEU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.662A pdb=" N THR G 210 " --> pdb=" O ILE G 206 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU G 211 " --> pdb=" O ARG G 207 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU G 213 " --> pdb=" O VAL G 209 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG G 221 " --> pdb=" O ALA G 217 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 12 removed outlier: 3.938A pdb=" N ARG H 10 " --> pdb=" O PRO H 6 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU H 11 " --> pdb=" O ASN H 7 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N GLY H 12 " --> pdb=" O GLY H 8 " (cutoff:3.500A) Processing helix chain 'H' and resid 25 through 46 removed outlier: 4.198A pdb=" N ALA H 29 " --> pdb=" O THR H 25 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ASP H 30 " --> pdb=" O LYS H 26 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER H 34 " --> pdb=" O ASP H 30 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU H 42 " --> pdb=" O VAL H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 3.844A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.753A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 126 removed outlier: 3.656A pdb=" N GLU H 124 " --> pdb=" O THR H 120 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ARG H 125 " --> pdb=" O SER H 121 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ARG H 126 " --> pdb=" O GLN H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.579A pdb=" N GLN H 138 " --> pdb=" O LYS H 134 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.793A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG I 12 " --> pdb=" O LEU I 8 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.549A pdb=" N GLN I 53 " --> pdb=" O ASP I 49 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLU I 56 " --> pdb=" O VAL I 52 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS I 59 " --> pdb=" O ARG I 55 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 4.056A pdb=" N LEU I 81 " --> pdb=" O GLU I 77 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.951A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA I 91 " --> pdb=" O GLU I 87 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.703A pdb=" N HIS I 119 " --> pdb=" O GLN I 115 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 165 removed outlier: 5.945A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA I 161 " --> pdb=" O ALA I 157 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N GLU I 165 " --> pdb=" O ALA I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 191 removed outlier: 3.639A pdb=" N LEU I 190 " --> pdb=" O GLU I 186 " (cutoff:3.500A) removed outlier: 5.765A 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: 4.345A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLU I 201 " --> pdb=" O HIS I 197 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N TYR I 203 " --> pdb=" O ILE I 199 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER I 204 " --> pdb=" O VAL I 200 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 5.228A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALA J 66 " --> pdb=" O ALA J 62 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 118 removed outlier: 6.496A pdb=" N ALA J 112 " --> pdb=" O GLY J 108 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 146 removed outlier: 3.681A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 removed outlier: 3.578A pdb=" N ALA J 154 " --> pdb=" O GLU J 150 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS J 155 " --> pdb=" O MET J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.880A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 33 removed outlier: 3.940A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Proline residue: K 19 - end of helix removed outlier: 3.511A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 82 removed outlier: 3.536A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR K 76 " --> pdb=" O ASP K 72 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N PHE K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG K 79 " --> pdb=" O GLU K 75 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N PHE K 80 " --> pdb=" O THR K 76 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N ASP K 82 " --> pdb=" O PHE K 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 30 removed outlier: 3.684A pdb=" N LEU L 29 " --> pdb=" O PHE L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.618A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL L 42 " --> pdb=" O ALA L 38 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR L 43 " --> pdb=" O GLU L 39 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER L 44 " --> pdb=" O SER L 40 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.578A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 110 removed outlier: 3.640A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.984A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.625A pdb=" N LYS L 135 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG L 137 " --> pdb=" O ALA L 133 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA L 146 " --> pdb=" O ARG L 142 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.530A pdb=" N ARG M 14 " --> pdb=" O LEU M 10 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.626A pdb=" N VAL M 33 " --> pdb=" O SER M 29 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 Processing helix chain 'N' and resid 33 through 38 Processing helix chain 'N' and resid 45 through 55 Proline residue: N 50 - end of helix removed outlier: 3.966A pdb=" N VAL N 54 " --> pdb=" O PRO N 50 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N ASP N 55 " --> pdb=" O LEU N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.751A pdb=" N ARG N 79 " --> pdb=" O ALA N 75 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N HIS N 80 " --> pdb=" O GLY N 76 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 101 removed outlier: 4.942A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS N 99 " --> pdb=" O SER N 95 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 30 removed outlier: 3.551A pdb=" N ILE O 18 " --> pdb=" O ASP O 14 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU O 27 " --> pdb=" O ALA O 23 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR O 28 " --> pdb=" O GLU O 24 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA O 29 " --> pdb=" O ILE O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 91 removed outlier: 3.542A pdb=" N VAL O 84 " --> pdb=" O THR O 80 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N LEU O 90 " --> pdb=" O ALA O 86 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ASP O 91 " --> pdb=" O LEU O 87 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 4.566A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 59 removed outlier: 4.538A pdb=" N SER P 57 " --> pdb=" O GLY P 53 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N THR P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) Proline residue: P 59 - end of helix No H-bonds generated for 'chain 'P' and resid 53 through 59' Processing helix chain 'P' and resid 60 through 75 removed outlier: 3.937A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 5.643A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N GLU P 75 " --> pdb=" O ASP P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.651A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.709A pdb=" N LEU Q 6 " --> pdb=" O THR Q 2 " (cutoff:3.500A) Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 112 through 117 removed outlier: 5.050A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 3.682A 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: 3.742A pdb=" N THR R 19 " --> pdb=" O VAL R 15 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.505A pdb=" N ALA R 31 " --> pdb=" O THR R 27 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU R 33 " --> pdb=" O SER R 29 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.070A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 4.743A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 83 removed outlier: 3.889A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER R 75 " --> pdb=" O GLU R 71 " (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 19 removed outlier: 3.500A pdb=" N VAL S 10 " --> pdb=" O LYS S 6 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 29 removed outlier: 3.605A pdb=" N ALA S 28 " --> pdb=" O ALA S 24 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 51 removed outlier: 4.024A pdb=" N TRP S 41 " --> pdb=" O ASP S 37 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 55 through 60 removed outlier: 3.523A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N ARG S 60 " --> pdb=" O PRO S 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 55 through 60' Processing helix chain 'S' and resid 79 through 90 removed outlier: 3.626A pdb=" N GLU S 85 " --> pdb=" O ILE S 81 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.705A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N PHE T 42 " --> pdb=" O LEU T 38 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLU T 44 " --> pdb=" O GLY T 40 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 48 through 73 Processing helix chain 'T' and resid 74 through 85 Processing helix chain 'U' and resid 53 through 64 removed outlier: 3.539A pdb=" N ILE U 57 " --> pdb=" O ASP U 53 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLN U 63 " --> pdb=" O HIS U 59 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.733A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 11 through 16 removed outlier: 6.920A pdb=" N GLU W 15 " --> pdb=" O ARG W 11 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 11 through 16' Processing helix chain 'W' and resid 24 through 33 removed outlier: 4.820A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.533A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 removed outlier: 3.673A pdb=" N LEU W 54 " --> pdb=" O TYR W 50 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.549A pdb=" N ALA X 21 " --> pdb=" O LYS X 17 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU X 23 " --> pdb=" O GLU X 19 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N SER X 24 " --> pdb=" O LYS X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.555A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 3.764A 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 6 through 40 removed outlier: 4.708A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N MET Y 26 " --> pdb=" O SER Y 22 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA Y 37 " --> pdb=" O LYS Y 33 " (cutoff:3.500A) Processing helix chain 'Y' and resid 44 through 62 Proline residue: Y 55 - end of helix Processing helix chain 'Y' and resid 67 through 86 removed outlier: 5.986A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYS Y 75 " --> pdb=" O ALA Y 71 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 4.145A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 25 through 34 removed outlier: 4.212A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ARG Z 33 " --> pdb=" O ALA Z 29 " (cutoff:3.500A) removed outlier: 5.210A 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: 3.826A pdb=" N ARG Z 44 " --> pdb=" O PRO Z 40 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA Z 60 " --> pdb=" O ALA Z 56 " (cutoff:3.500A) Processing helix chain 'a' and resid 5 through 16 removed outlier: 3.771A pdb=" N VAL a 10 " --> pdb=" O LYS a 6 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 35 removed outlier: 3.857A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.811A pdb=" N LYS a 197 " --> pdb=" O LEU a 193 " (cutoff:3.500A) Processing helix chain '8' and resid 24 through 40 removed outlier: 3.513A pdb=" N THR 8 33 " --> pdb=" O THR 8 29 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL 8 35 " --> pdb=" O ALA 8 31 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA 8 37 " --> pdb=" O THR 8 33 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N THR 8 39 " --> pdb=" O VAL 8 35 " (cutoff:3.500A) Processing helix chain '8' and resid 46 through 53 removed outlier: 3.896A pdb=" N ILE 8 50 " --> pdb=" O ALA 8 46 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ALA 8 53 " --> pdb=" O GLN 8 49 " (cutoff:3.500A) Processing helix chain '8' and resid 84 through 93 removed outlier: 3.509A pdb=" N TYR 8 88 " --> pdb=" O GLY 8 84 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL 8 89 " --> pdb=" O HIS 8 85 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N LYS 8 90 " --> pdb=" O ALA 8 86 " (cutoff:3.500A) Processing helix chain '8' and resid 113 through 127 removed outlier: 3.604A pdb=" N HIS 8 119 " --> pdb=" O GLN 8 115 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ILE 8 120 " --> pdb=" O THR 8 116 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU 8 121 " --> pdb=" O ARG 8 117 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL 8 126 " --> pdb=" O LEU 8 122 " (cutoff:3.500A) Processing helix chain '8' and resid 143 through 162 removed outlier: 3.656A pdb=" N GLU 8 151 " --> pdb=" O LEU 8 147 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N GLN 8 160 " --> pdb=" O GLU 8 156 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N TYR 8 161 " --> pdb=" O LEU 8 157 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ASP 8 162 " --> pdb=" O LEU 8 158 " (cutoff:3.500A) Processing helix chain '8' and resid 164 through 169 removed outlier: 3.616A pdb=" N THR 8 168 " --> pdb=" O PRO 8 164 " (cutoff:3.500A) Proline residue: 8 169 - end of helix No H-bonds generated for 'chain '8' and resid 164 through 169' Processing helix chain '8' and resid 174 through 181 removed outlier: 3.688A pdb=" N ALA 8 178 " --> pdb=" O SER 8 174 " (cutoff:3.500A) Processing helix chain '8' and resid 182 through 199 removed outlier: 3.583A pdb=" N GLU 8 186 " --> pdb=" O ASP 8 182 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ALA 8 187 " --> pdb=" O ALA 8 183 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N LYS 8 188 " --> pdb=" O GLU 8 184 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ILE 8 189 " --> pdb=" O TRP 8 185 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER 8 198 " --> pdb=" O GLY 8 194 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'b' and resid 32 through 35 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.579A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 161 through 164 removed outlier: 6.932A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU b 175 " --> pdb=" O GLU b 179 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'b' and resid 90 through 96 No H-bonds generated for sheet with id= 4 Processing sheet with id= 5, first strand: chain 'c' and resid 3 through 9 removed outlier: 4.270A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 13.018A pdb=" N GLY c 198 " --> pdb=" O LYS c 114 " (cutoff:3.500A) removed outlier: 11.450A pdb=" N LYS c 114 " --> pdb=" O GLY c 198 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N SER c 113 " --> pdb=" O GLU c 168 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N GLU c 168 " --> pdb=" O SER c 113 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 11 through 17 removed outlier: 3.515A pdb=" N ILE c 22 " --> pdb=" O ILE c 14 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N VAL c 20 " --> pdb=" O THR c 16 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE c 27 " --> pdb=" O LEU c 187 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 79 through 84 removed outlier: 6.036A pdb=" N ARG c 46 " --> pdb=" O LEU c 84 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL c 34 " --> pdb=" O GLN c 94 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.651A pdb=" N LYS c 105 " --> pdb=" O VAL c 177 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'd' and resid 117 through 120 removed outlier: 5.593A pdb=" N ARG d 117 " --> pdb=" O ASP d 184 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE d 149 " --> pdb=" O VAL d 187 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'e' and resid 64 through 68 removed outlier: 3.678A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N THR e 154 " --> pdb=" O THR e 34 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'f' and resid 15 through 18 Processing sheet with id= 12, first strand: chain 'f' and resid 93 through 98 removed outlier: 3.520A pdb=" N ARG f 94 " --> pdb=" O SER f 105 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL f 101 " --> pdb=" O LYS f 98 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N ASN f 100 " --> pdb=" O LEU f 116 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N HIS f 114 " --> pdb=" O ILE f 102 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL f 112 " --> pdb=" O LEU f 104 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'f' and resid 120 through 124 removed outlier: 5.386A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY f 134 " --> pdb=" O PHE f 82 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'g' and resid 1 through 5 removed outlier: 5.349A pdb=" N ASP g 17 " --> pdb=" O LEU g 5 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'g' and resid 76 through 83 removed outlier: 6.102A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL g 78 " --> pdb=" O ILE g 143 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N SER g 131 " --> pdb=" O ARG g 116 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N GLU g 114 " --> pdb=" O GLN g 133 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'h' and resid 22 through 28 removed outlier: 3.500A pdb=" N SER h 85 " --> pdb=" O ALA h 25 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N VAL h 27 " --> pdb=" O ALA h 83 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'i' and resid 55 through 60 Processing sheet with id= 18, first strand: chain 'j' and resid 14 through 19 Processing sheet with id= 19, first strand: chain 'j' and resid 74 through 78 removed outlier: 3.647A pdb=" N ALA j 87 " --> pdb=" O TYR j 74 " (cutoff:3.500A) removed outlier: 7.747A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'k' and resid 5 through 9 removed outlier: 4.048A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'k' and resid 38 through 41 removed outlier: 3.555A pdb=" N LEU k 58 " --> pdb=" O ILE k 41 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'k' and resid 63 through 66 removed outlier: 3.818A pdb=" N ARG k 64 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ALA k 83 " --> pdb=" O ARG k 64 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N GLY k 81 " --> pdb=" O LYS k 66 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'k' and resid 68 through 71 removed outlier: 3.798A pdb=" N VAL k 69 " --> pdb=" O ILE k 77 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER k 75 " --> pdb=" O ARG k 71 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'm' and resid 62 through 65 removed outlier: 6.504A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'm' and resid 30 through 36 removed outlier: 7.536A pdb=" N SER m 30 " --> pdb=" O LYS m 133 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'n' and resid 33 through 36 removed outlier: 3.503A pdb=" N THR n 36 " --> pdb=" O ALA n 111 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'o' and resid 49 through 52 removed outlier: 3.696A pdb=" N VAL o 49 " --> pdb=" O VAL o 39 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA o 37 " --> pdb=" O ALA o 51 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG o 25 " --> pdb=" O ILE o 40 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'p' and resid 37 through 45 removed outlier: 6.536A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N SER p 82 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'p' and resid 48 through 52 removed outlier: 4.020A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'r' and resid 11 through 14 Processing sheet with id= 31, first strand: chain 'r' and resid 19 through 23 removed outlier: 5.840A pdb=" N HIS r 89 " --> pdb=" O LYS r 71 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LYS r 71 " --> pdb=" O HIS r 89 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N GLN r 91 " --> pdb=" O GLY r 69 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N GLY r 67 " --> pdb=" O PHE r 93 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA r 65 " --> pdb=" O ASP r 95 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 32 through 36 removed outlier: 4.177A pdb=" N VAL r 58 " --> pdb=" O SER r 102 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N SER r 102 " --> pdb=" O VAL r 58 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 's' and resid 2 through 8 removed outlier: 4.357A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N THR s 100 " --> pdb=" O GLY s 79 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 's' and resid 80 through 88 removed outlier: 3.809A pdb=" N MET s 82 " --> pdb=" O LYS s 98 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ARG s 92 " --> pdb=" O ARG s 88 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 't' and resid 28 through 34 removed outlier: 7.215A pdb=" N ASN t 28 " --> pdb=" O LEU t 87 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N SER t 78 " --> pdb=" O GLY t 65 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLY t 65 " --> pdb=" O SER t 78 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N TRP t 80 " --> pdb=" O VAL t 63 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N VAL t 57 " --> pdb=" O THR t 86 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'u' and resid 41 through 44 Processing sheet with id= 37, first strand: chain 'u' and resid 81 through 84 removed outlier: 5.910A pdb=" N ARG u 81 " --> pdb=" O LYS u 96 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS u 96 " --> pdb=" O ARG u 81 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N PHE u 94 " --> pdb=" O GLY u 83 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'v' and resid 68 through 73 removed outlier: 5.860A pdb=" N PHE v 2 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N HIS v 88 " --> pdb=" O GLN v 78 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'w' and resid 47 through 50 removed outlier: 6.304A pdb=" N GLY w 48 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU w 55 " --> pdb=" O GLY w 48 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N GLY w 50 " --> pdb=" O HIS w 53 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'w' and resid 62 through 67 Processing sheet with id= 41, first strand: chain 'x' and resid 11 through 18 removed outlier: 3.560A pdb=" N GLY x 14 " --> pdb=" O ARG x 26 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N SER x 18 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 43, first strand: chain 'z' and resid 34 through 38 removed outlier: 8.025A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'B' and resid 27 through 30 removed outlier: 6.448A pdb=" N SER B 28 " --> pdb=" O LYS B 36 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N LYS B 36 " --> pdb=" O SER B 28 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N ASP B 30 " --> pdb=" O GLY B 34 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'C' and resid 19 through 23 removed outlier: 3.855A pdb=" N LYS C 9 " --> pdb=" O ALA C 51 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU C 35 " --> pdb=" O TYR C 48 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLU C 50 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N LEU C 33 " --> pdb=" O GLU C 50 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'E' and resid 21 through 24 removed outlier: 5.916A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL E 49 " --> pdb=" O PHE E 21 " (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 14 through 17 removed outlier: 6.231A pdb=" N HIS G 14 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N HIS G 38 " --> pdb=" O GLY G 16 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'G' and resid 88 through 92 removed outlier: 3.510A pdb=" N GLY G 70 " --> pdb=" O VAL G 91 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'H' and resid 52 through 58 removed outlier: 3.558A pdb=" N THR H 69 " --> pdb=" O ALA H 103 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'H' and resid 164 through 170 removed outlier: 3.528A pdb=" N GLY H 147 " --> pdb=" O PHE H 202 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N SER H 153 " --> pdb=" O GLY H 196 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY H 196 " --> pdb=" O SER H 153 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLY H 193 " --> pdb=" O THR H 190 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'I' and resid 139 through 143 removed outlier: 6.441A pdb=" N LYS I 182 " --> pdb=" O ASN I 139 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N VAL I 141 " --> pdb=" O THR I 180 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N THR I 180 " --> pdb=" O VAL I 141 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N SER I 143 " --> pdb=" O GLU I 178 " (cutoff:3.500A) removed outlier: 7.547A pdb=" N GLU I 178 " --> pdb=" O SER I 143 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 10 through 15 removed outlier: 3.572A pdb=" N GLY J 39 " --> pdb=" O GLN J 11 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'J' and resid 82 through 87 removed outlier: 7.338A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ARG J 92 " --> pdb=" O TYR J 127 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE J 94 " --> pdb=" O LYS J 125 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N VAL J 122 " --> pdb=" O GLY J 103 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 38 through 42 removed outlier: 5.161A pdb=" N ASN K 63 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU K 40 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N THR K 92 " --> pdb=" O HIS K 3 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N VAL K 7 " --> pdb=" O MET K 88 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'L' and resid 71 through 76 removed outlier: 7.370A pdb=" N THR L 71 " --> pdb=" O VAL L 90 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'M' and resid 22 through 28 removed outlier: 6.486A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'M' and resid 73 through 76 removed outlier: 3.552A pdb=" N CYS M 126 " --> pdb=" O VAL M 102 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE M 100 " --> pdb=" O VAL M 128 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'N' and resid 4 through 10 removed outlier: 4.519A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N LYS N 26 " --> pdb=" O LEU N 60 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 44 through 50 removed outlier: 3.652A pdb=" N VAL O 74 " --> pdb=" O ILE O 8 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE O 76 " --> pdb=" O ILE O 6 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 29 through 34 Processing sheet with id= 62, first strand: chain 'Q' and resid 28 through 31 removed outlier: 3.520A pdb=" N LYS Q 29 " --> pdb=" O ILE Q 81 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'Q' and resid 36 through 40 removed outlier: 4.898A pdb=" N PHE Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'U' and resid 4 through 10 removed outlier: 3.876A pdb=" N ALA U 7 " --> pdb=" O GLN U 18 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'U' and resid 37 through 40 removed outlier: 3.514A pdb=" N ARG U 51 " --> pdb=" O PHE U 38 " (cutoff:3.500A) removed outlier: 6.231A 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: 3.650A pdb=" N GLY V 9 " --> pdb=" O VAL V 58 " (cutoff:3.500A) removed outlier: 6.822A 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 29 through 33 removed outlier: 3.739A pdb=" N LEU X 30 " --> pdb=" O THR X 47 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE X 48 " --> pdb=" O VAL X 59 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'a' and resid 59 through 65 removed outlier: 6.432A pdb=" N VAL a 59 " --> pdb=" O ASN a 165 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY a 61 " --> pdb=" O TYR a 163 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N TYR a 163 " --> pdb=" O GLY a 61 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLY a 159 " --> pdb=" O LEU a 65 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'a' and resid 169 through 176 removed outlier: 6.165A pdb=" N GLY a 169 " --> pdb=" O LEU a 48 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N VAL a 42 " --> pdb=" O ILE a 175 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER a 213 " --> pdb=" O ALA a 45 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS a 211 " --> pdb=" O ASN a 47 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N VAL a 212 " --> pdb=" O VAL a 224 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '8' and resid 65 through 71 removed outlier: 4.163A pdb=" N VAL 8 13 " --> pdb=" O HIS 8 76 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR 8 17 " --> pdb=" O VAL 8 80 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N CYS 8 82 " --> pdb=" O THR 8 17 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N GLY 8 19 " --> pdb=" O CYS 8 82 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY 8 16 " --> pdb=" O GLY 8 101 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL 8 106 " --> pdb=" O PHE 8 134 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '8' and resid 211 through 215 removed outlier: 6.840A pdb=" N PHE 8 211 " --> pdb=" O LYS 8 295 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLN 8 291 " --> pdb=" O ILE 8 215 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain '8' and resid 217 through 220 removed outlier: 5.042A pdb=" N THR 8 226 " --> pdb=" O LEU 8 279 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain '8' and resid 243 through 246 removed outlier: 3.622A pdb=" N GLN 8 252 " --> pdb=" O ILE 8 245 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain '8' and resid 336 through 342 removed outlier: 3.827A pdb=" N PHE 8 333 " --> pdb=" O THR 8 336 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ILE 8 342 " --> pdb=" O TYR 8 327 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N TYR 8 327 " --> pdb=" O ILE 8 342 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain '8' and resid 355 through 360 removed outlier: 4.228A pdb=" N ASP 8 355 " --> pdb=" O ILE 8 311 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU 8 306 " --> pdb=" O ALA 8 390 " (cutoff:3.500A) 1750 hydrogen bonds defined for protein. 5175 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3320 hydrogen bonds 5494 hydrogen bond angles 0 basepair planarities 1351 basepair parallelities 2847 stacking parallelities Total time for adding SS restraints: 236.11 Time building geometry restraints manager: 67.13 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: 33689 1.34 - 1.46: 67107 1.46 - 1.59: 55443 1.59 - 1.71: 9612 1.71 - 1.83: 301 Bond restraints: 166152 Sorted by residual: bond pdb=" O2B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.628 -0.118 2.00e-02 2.50e+03 3.49e+01 bond pdb=" O1A GDP 8 501 " pdb=" PA GDP 8 501 " ideal model delta sigma weight residual 1.510 1.616 -0.106 2.00e-02 2.50e+03 2.79e+01 bond pdb=" O3B GDP 8 501 " pdb=" PB GDP 8 501 " ideal model delta sigma weight residual 1.510 1.593 -0.083 2.00e-02 2.50e+03 1.73e+01 bond pdb=" CA PRO i 73 " pdb=" C PRO i 73 " ideal model delta sigma weight residual 1.514 1.533 -0.018 5.50e-03 3.31e+04 1.13e+01 bond pdb=" C5 GDP 8 501 " pdb=" C4 GDP 8 501 " ideal model delta sigma weight residual 1.490 1.427 0.063 2.00e-02 2.50e+03 9.96e+00 ... (remaining 166147 not shown) Histogram of bond angle deviations from ideal: 93.09 - 101.50: 4141 101.50 - 109.90: 76237 109.90 - 118.30: 78043 118.30 - 126.70: 76082 126.70 - 135.11: 13674 Bond angle restraints: 248177 Sorted by residual: angle pdb=" N THR S 49 " pdb=" CA THR S 49 " pdb=" C THR S 49 " ideal model delta sigma weight residual 112.54 101.63 10.91 1.22e+00 6.72e-01 8.00e+01 angle pdb=" N LYS h 43 " pdb=" CA LYS h 43 " pdb=" C LYS h 43 " ideal model delta sigma weight residual 112.23 101.44 10.79 1.26e+00 6.30e-01 7.33e+01 angle pdb=" N ILE d 73 " pdb=" CA ILE d 73 " pdb=" C ILE d 73 " ideal model delta sigma weight residual 112.90 104.96 7.94 9.60e-01 1.09e+00 6.85e+01 angle pdb=" N ASN g 11 " pdb=" CA ASN g 11 " pdb=" C ASN g 11 " ideal model delta sigma weight residual 111.11 120.68 -9.57 1.20e+00 6.94e-01 6.35e+01 angle pdb=" N LYS I 176 " pdb=" CA LYS I 176 " pdb=" C LYS I 176 " ideal model delta sigma weight residual 113.30 102.94 10.36 1.34e+00 5.57e-01 5.98e+01 ... (remaining 248172 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.54: 95094 35.54 - 71.07: 9980 71.07 - 106.61: 1294 106.61 - 142.14: 11 142.14 - 177.68: 17 Dihedral angle restraints: 106396 sinusoidal: 88195 harmonic: 18201 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 32.83 167.17 1 1.50e+01 4.44e-03 8.43e+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 42.37 157.63 1 1.50e+01 4.44e-03 8.21e+01 dihedral pdb=" O4' U 12552 " pdb=" C1' U 12552 " pdb=" N1 U 12552 " pdb=" C2 U 12552 " ideal model delta sinusoidal sigma weight residual 200.00 45.29 154.71 1 1.50e+01 4.44e-03 8.12e+01 ... (remaining 106393 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.099: 25275 0.099 - 0.198: 5978 0.198 - 0.297: 405 0.297 - 0.397: 29 0.397 - 0.496: 4 Chirality restraints: 31691 Sorted by residual: chirality pdb=" C2' GDP 8 501 " pdb=" C3' GDP 8 501 " pdb=" O2' GDP 8 501 " pdb=" C1' GDP 8 501 " both_signs ideal model delta sigma weight residual False -2.51 -3.01 0.50 2.00e-01 2.50e+01 6.14e+00 chirality pdb=" C3' GDP 8 501 " pdb=" C4' GDP 8 501 " pdb=" O3' GDP 8 501 " pdb=" C2' GDP 8 501 " both_signs ideal model delta sigma weight residual False -2.51 -2.96 0.45 2.00e-01 2.50e+01 4.96e+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 ... (remaining 31688 not shown) Planarity restraints: 13597 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' GDP 8 501 " 0.074 2.00e-02 2.50e+03 4.55e-02 6.22e+01 pdb=" N9 GDP 8 501 " -0.001 2.00e-02 2.50e+03 pdb=" C8 GDP 8 501 " 0.019 2.00e-02 2.50e+03 pdb=" N7 GDP 8 501 " -0.007 2.00e-02 2.50e+03 pdb=" C5 GDP 8 501 " -0.031 2.00e-02 2.50e+03 pdb=" C6 GDP 8 501 " 0.014 2.00e-02 2.50e+03 pdb=" O6 GDP 8 501 " 0.024 2.00e-02 2.50e+03 pdb=" N1 GDP 8 501 " 0.034 2.00e-02 2.50e+03 pdb=" C2 GDP 8 501 " -0.023 2.00e-02 2.50e+03 pdb=" N2 GDP 8 501 " 0.054 2.00e-02 2.50e+03 pdb=" N3 GDP 8 501 " -0.090 2.00e-02 2.50e+03 pdb=" C4 GDP 8 501 " -0.067 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 1 511 " 0.074 2.00e-02 2.50e+03 4.10e-02 3.78e+01 pdb=" N1 U 1 511 " -0.003 2.00e-02 2.50e+03 pdb=" C2 U 1 511 " -0.014 2.00e-02 2.50e+03 pdb=" O2 U 1 511 " -0.027 2.00e-02 2.50e+03 pdb=" N3 U 1 511 " -0.015 2.00e-02 2.50e+03 pdb=" C4 U 1 511 " -0.015 2.00e-02 2.50e+03 pdb=" O4 U 1 511 " 0.074 2.00e-02 2.50e+03 pdb=" C5 U 1 511 " -0.039 2.00e-02 2.50e+03 pdb=" C6 U 1 511 " -0.035 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' A 12725 " 0.086 2.00e-02 2.50e+03 3.68e-02 3.72e+01 pdb=" N9 A 12725 " -0.008 2.00e-02 2.50e+03 pdb=" C8 A 12725 " -0.034 2.00e-02 2.50e+03 pdb=" N7 A 12725 " -0.027 2.00e-02 2.50e+03 pdb=" C5 A 12725 " -0.013 2.00e-02 2.50e+03 pdb=" C6 A 12725 " 0.015 2.00e-02 2.50e+03 pdb=" N6 A 12725 " 0.051 2.00e-02 2.50e+03 pdb=" N1 A 12725 " 0.010 2.00e-02 2.50e+03 pdb=" C2 A 12725 " -0.016 2.00e-02 2.50e+03 pdb=" N3 A 12725 " -0.035 2.00e-02 2.50e+03 pdb=" C4 A 12725 " -0.029 2.00e-02 2.50e+03 ... (remaining 13594 not shown) Histogram of nonbonded interaction distances: 1.32 - 2.03: 1 2.03 - 2.75: 16950 2.75 - 3.47: 201452 3.47 - 4.18: 485278 4.18 - 4.90: 660780 Nonbonded interactions: 1364461 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.316 3.270 nonbonded pdb=" O ASN l 93 " pdb=" OG1 THR l 94 " model vdw 2.232 2.440 nonbonded pdb=" O ARG n 69 " pdb=" OG1 THR n 70 " model vdw 2.250 2.440 nonbonded pdb=" O3' A 7 76 " pdb=" O PHE 7 101 " model vdw 2.256 3.040 nonbonded pdb=" O PRO K 12 " pdb=" OG SER K 15 " model vdw 2.259 2.440 ... (remaining 1364456 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' and resid 1 through 76) 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: 1.050 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: 0.130 Extract box with map and model: 11.730 Check model and map are aligned: 1.730 Set scattering table: 1.060 Process input model: 549.480 Find NCS groups from input model: 3.370 Set up NCS constraints: 0.520 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:2.650 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 571.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 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 0.118 166152 Z= 0.349 Angle : 0.938 18.230 248177 Z= 0.624 Chirality : 0.079 0.496 31691 Planarity : 0.006 0.082 13597 Dihedral : 22.034 177.680 94660 Min Nonbonded Distance : 1.316 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 1.59 % Allowed : 11.07 % Favored : 87.34 % Rotamer: Outliers : 0.71 % Allowed : 6.50 % Favored : 92.79 % 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: -4.98 (0.08), residues: 6286 helix: -3.92 (0.07), residues: 1856 sheet: -2.73 (0.13), residues: 1096 loop : -3.17 (0.09), residues: 3334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.006 TRP b 247 HIS 0.002 0.000 HIS o 100 PHE 0.032 0.005 PHE c 127 TYR 0.051 0.006 TYR N 5 ARG 0.006 0.001 ARG 8 224 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2350 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 2313 time to evaluate : 6.919 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 37 SER cc_start: 0.8921 (t) cc_final: 0.8520 (p) REVERT: b 59 GLN cc_start: 0.7490 (pt0) cc_final: 0.7075 (mt0) REVERT: b 80 LEU cc_start: 0.9192 (mt) cc_final: 0.8960 (mt) REVERT: b 95 TYR cc_start: 0.8208 (m-80) cc_final: 0.7240 (m-80) REVERT: b 115 ILE cc_start: 0.8690 (pt) cc_final: 0.8022 (pt) REVERT: b 152 GLN cc_start: 0.7277 (mm-40) cc_final: 0.6656 (mm-40) REVERT: b 202 ARG cc_start: 0.8145 (ttm170) cc_final: 0.7731 (ttm-80) REVERT: b 237 ARG cc_start: 0.8192 (mtt180) cc_final: 0.7883 (mtt180) REVERT: c 30 GLU cc_start: 0.8263 (mt-10) cc_final: 0.8038 (tp30) REVERT: c 36 GLN cc_start: 0.8758 (tt0) cc_final: 0.8474 (tm-30) REVERT: c 157 LYS cc_start: 0.9088 (ttmm) cc_final: 0.8856 (tttp) REVERT: c 174 SER cc_start: 0.8816 (t) cc_final: 0.8362 (p) REVERT: d 25 GLU cc_start: 0.7818 (tp30) cc_final: 0.7557 (tp30) REVERT: d 30 GLN cc_start: 0.8967 (tp40) cc_final: 0.8490 (tp-100) REVERT: d 43 THR cc_start: 0.8989 (p) cc_final: 0.8769 (t) REVERT: d 46 GLN cc_start: 0.8611 (mp10) cc_final: 0.7868 (mp10) REVERT: d 100 MET cc_start: 0.8649 (mtp) cc_final: 0.8416 (mtt) REVERT: d 111 GLU cc_start: 0.8586 (tp30) cc_final: 0.7381 (tp30) REVERT: d 115 GLN cc_start: 0.7928 (mm110) cc_final: 0.7489 (mm110) REVERT: d 145 ASP cc_start: 0.8603 (t70) cc_final: 0.8361 (t0) REVERT: d 149 ILE cc_start: 0.7269 (OUTLIER) cc_final: 0.6927 (tp) REVERT: d 159 LEU cc_start: 0.9177 (mm) cc_final: 0.8865 (mm) REVERT: d 171 ASP cc_start: 0.8197 (t70) cc_final: 0.7963 (t0) REVERT: d 188 MET cc_start: 0.8309 (mmm) cc_final: 0.8014 (mmm) REVERT: d 191 ASP cc_start: 0.8993 (t70) cc_final: 0.8524 (t70) REVERT: e 6 TYR cc_start: 0.9374 (t80) cc_final: 0.8895 (t80) REVERT: e 34 THR cc_start: 0.8301 (m) cc_final: 0.8079 (m) REVERT: e 36 ASN cc_start: 0.8347 (t0) cc_final: 0.8141 (t0) REVERT: e 46 LYS cc_start: 0.9364 (mptt) cc_final: 0.9135 (mmtm) REVERT: e 82 TYR cc_start: 0.7774 (t80) cc_final: 0.7367 (t80) REVERT: e 93 GLU cc_start: 0.7957 (tm-30) cc_final: 0.6279 (tm-30) REVERT: e 127 TYR cc_start: 0.8043 (t80) cc_final: 0.7702 (t80) REVERT: e 134 GLN cc_start: 0.7317 (pm20) cc_final: 0.5921 (pm20) REVERT: e 148 VAL cc_start: 0.8863 (t) cc_final: 0.8447 (p) REVERT: e 156 THR cc_start: 0.9248 (p) cc_final: 0.8916 (p) REVERT: e 157 THR cc_start: 0.9457 (t) cc_final: 0.9204 (t) REVERT: f 25 ILE cc_start: 0.9351 (mt) cc_final: 0.8808 (tt) REVERT: f 71 LEU cc_start: 0.9261 (mp) cc_final: 0.9060 (mm) REVERT: f 74 MET cc_start: 0.9494 (mtp) cc_final: 0.9047 (mtp) REVERT: f 87 GLN cc_start: 0.8124 (tt0) cc_final: 0.7778 (tm-30) REVERT: f 88 LEU cc_start: 0.9099 (mp) cc_final: 0.8866 (mt) REVERT: f 120 ILE cc_start: 0.8741 (mm) cc_final: 0.8535 (mm) REVERT: g 5 LEU cc_start: 0.8629 (mt) cc_final: 0.8422 (mm) REVERT: g 8 LYS cc_start: 0.8879 (tptt) cc_final: 0.8020 (ptpp) REVERT: g 15 LEU cc_start: 0.7322 (tp) cc_final: 0.6937 (tp) REVERT: g 18 GLN cc_start: 0.9018 (mt0) cc_final: 0.8774 (mp10) REVERT: g 42 LYS cc_start: 0.9353 (pttm) cc_final: 0.8969 (ptpp) REVERT: g 87 GLU cc_start: 0.5327 (mp0) cc_final: 0.4326 (tp30) REVERT: g 109 GLU cc_start: 0.8619 (mm-30) cc_final: 0.7905 (pm20) REVERT: g 141 LYS cc_start: 0.8008 (ptmm) cc_final: 0.7529 (ptmm) REVERT: h 1 MET cc_start: 0.5097 (tpt) cc_final: 0.2690 (ttt) REVERT: i 115 ASP cc_start: 0.8079 (OUTLIER) cc_final: 0.7433 (p0) REVERT: j 35 ARG cc_start: 0.9013 (mmt180) cc_final: 0.8777 (mpt180) REVERT: j 41 LYS cc_start: 0.8962 (mttt) cc_final: 0.8725 (mttt) REVERT: j 71 ASP cc_start: 0.8382 (m-30) cc_final: 0.7998 (m-30) REVERT: j 76 HIS cc_start: 0.8376 (p-80) cc_final: 0.7284 (p-80) REVERT: j 102 GLU cc_start: 0.7989 (tt0) cc_final: 0.7578 (tt0) REVERT: j 114 LEU cc_start: 0.8891 (tp) cc_final: 0.8669 (tp) REVERT: j 139 VAL cc_start: 0.9059 (t) cc_final: 0.8617 (p) REVERT: k 9 ASN cc_start: 0.8529 (m-40) cc_final: 0.8141 (m-40) REVERT: k 70 ARG cc_start: 0.8831 (mtp85) cc_final: 0.8451 (mmm-85) REVERT: k 82 ASN cc_start: 0.8902 (m-40) cc_final: 0.8252 (m110) REVERT: k 121 GLU cc_start: 0.7616 (pm20) cc_final: 0.7015 (pm20) REVERT: l 55 MET cc_start: 0.7443 (tpp) cc_final: 0.7210 (mmt) REVERT: l 91 ASP cc_start: 0.8019 (m-30) cc_final: 0.7663 (m-30) REVERT: l 122 VAL cc_start: 0.8478 (t) cc_final: 0.7954 (t) REVERT: m 16 ARG cc_start: 0.8636 (mmt-90) cc_final: 0.8209 (mmp80) REVERT: m 33 LEU cc_start: 0.8817 (tp) cc_final: 0.8564 (tp) REVERT: m 95 LEU cc_start: 0.9332 (mt) cc_final: 0.8953 (mt) REVERT: m 96 ILE cc_start: 0.9106 (mm) cc_final: 0.8790 (mm) REVERT: m 105 MET cc_start: 0.8038 (ttm) cc_final: 0.7750 (ttm) REVERT: m 117 PHE cc_start: 0.8607 (m-10) cc_final: 0.8363 (m-10) REVERT: m 132 THR cc_start: 0.8896 (p) cc_final: 0.8353 (t) REVERT: n 10 LEU cc_start: 0.9397 (mp) cc_final: 0.9122 (mp) REVERT: n 35 LYS cc_start: 0.7599 (tttm) cc_final: 0.6907 (ttpt) REVERT: n 44 LEU cc_start: 0.9103 (tp) cc_final: 0.8845 (tt) REVERT: n 46 ARG cc_start: 0.7833 (mtp180) cc_final: 0.7552 (mtm110) REVERT: n 79 LEU cc_start: 0.8964 (mt) cc_final: 0.8761 (mt) REVERT: n 106 ASP cc_start: 0.8956 (p0) cc_final: 0.8437 (p0) REVERT: o 3 LYS cc_start: 0.8560 (tttm) cc_final: 0.8327 (tppp) REVERT: o 17 LYS cc_start: 0.9418 (tptm) cc_final: 0.8966 (tptt) REVERT: o 25 ARG cc_start: 0.8348 (ptt-90) cc_final: 0.8032 (ptt180) REVERT: o 33 ARG cc_start: 0.7768 (mtt-85) cc_final: 0.7425 (mmm160) REVERT: o 38 GLN cc_start: 0.8839 (pt0) cc_final: 0.8629 (tm-30) REVERT: o 40 ILE cc_start: 0.8256 (mm) cc_final: 0.7100 (mm) REVERT: o 46 GLU cc_start: 0.8049 (pm20) cc_final: 0.7341 (tt0) REVERT: o 65 THR cc_start: 0.9155 (p) cc_final: 0.8882 (t) REVERT: o 98 GLN cc_start: 0.9025 (tt0) cc_final: 0.8642 (tt0) REVERT: p 9 GLN cc_start: 0.8590 (pt0) cc_final: 0.8217 (tm-30) REVERT: p 10 GLU cc_start: 0.9081 (pt0) cc_final: 0.8822 (pt0) REVERT: p 70 GLU cc_start: 0.7941 (tt0) cc_final: 0.7341 (tt0) REVERT: p 83 ILE cc_start: 0.8720 (OUTLIER) cc_final: 0.8484 (mt) REVERT: p 97 TYR cc_start: 0.8847 (m-80) cc_final: 0.8457 (m-80) REVERT: q 31 TYR cc_start: 0.8809 (t80) cc_final: 0.8563 (t80) REVERT: q 44 TYR cc_start: 0.8377 (m-10) cc_final: 0.7795 (m-10) REVERT: q 61 ILE cc_start: 0.8622 (mt) cc_final: 0.8413 (mt) REVERT: q 70 GLN cc_start: 0.8773 (tt0) cc_final: 0.8410 (tm-30) REVERT: q 96 ASP cc_start: 0.8831 (t70) cc_final: 0.8317 (t0) REVERT: r 19 THR cc_start: 0.8477 (m) cc_final: 0.7907 (p) REVERT: r 21 ARG cc_start: 0.8770 (ttm170) cc_final: 0.8252 (ttp-170) REVERT: r 26 ASP cc_start: 0.8566 (p0) cc_final: 0.8221 (p0) REVERT: r 78 ARG cc_start: 0.8118 (tpp-160) cc_final: 0.7889 (tpp80) REVERT: r 83 TYR cc_start: 0.8744 (t80) cc_final: 0.8392 (t80) REVERT: r 85 LYS cc_start: 0.8921 (mmtp) cc_final: 0.8667 (mmtp) REVERT: r 93 PHE cc_start: 0.8719 (p90) cc_final: 0.6711 (p90) REVERT: r 98 ILE cc_start: 0.8376 (mm) cc_final: 0.8019 (mm) REVERT: s 3 THR cc_start: 0.8139 (m) cc_final: 0.7718 (p) REVERT: s 6 LYS cc_start: 0.9159 (ptpt) cc_final: 0.8916 (ptpp) REVERT: s 65 ASP cc_start: 0.7759 (t70) cc_final: 0.6975 (t0) REVERT: s 68 ASP cc_start: 0.8580 (t70) cc_final: 0.7866 (m-30) REVERT: s 90 LYS cc_start: 0.8652 (mttp) cc_final: 0.8285 (mttp) REVERT: t 1 MET cc_start: 0.4268 (mpp) cc_final: 0.3970 (mpp) REVERT: t 26 LYS cc_start: 0.8755 (tttp) cc_final: 0.8516 (tmtt) REVERT: t 87 LEU cc_start: 0.8922 (mt) cc_final: 0.8506 (mt) REVERT: u 3 LYS cc_start: 0.9025 (mttt) cc_final: 0.8379 (mttt) REVERT: u 23 LYS cc_start: 0.8736 (tptt) cc_final: 0.8222 (tptt) REVERT: u 60 LYS cc_start: 0.9470 (mmmt) cc_final: 0.9055 (ttpt) REVERT: u 64 ILE cc_start: 0.7960 (tt) cc_final: 0.7648 (tt) REVERT: u 65 GLN cc_start: 0.7966 (mt0) cc_final: 0.7275 (mt0) REVERT: u 68 ASN cc_start: 0.9316 (m110) cc_final: 0.8990 (m110) REVERT: u 72 PHE cc_start: 0.8375 (t80) cc_final: 0.8134 (t80) REVERT: v 7 GLU cc_start: 0.7994 (tp30) cc_final: 0.7737 (tp30) REVERT: v 11 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7348 (tm-30) REVERT: v 76 ASP cc_start: 0.8672 (t0) cc_final: 0.8304 (t0) REVERT: v 78 GLN cc_start: 0.8632 (mt0) cc_final: 0.8183 (mt0) REVERT: w 15 LYS cc_start: 0.8757 (mmtm) cc_final: 0.8216 (mmmt) REVERT: w 19 VAL cc_start: 0.8959 (t) cc_final: 0.8585 (t) REVERT: x 42 GLU cc_start: 0.8800 (mp0) cc_final: 0.8563 (mp0) REVERT: y 28 LEU cc_start: 0.9487 (pp) cc_final: 0.9227 (pp) REVERT: y 41 HIS cc_start: 0.8710 (p-80) cc_final: 0.7628 (p90) REVERT: y 42 LEU cc_start: 0.9485 (mm) cc_final: 0.8903 (tp) REVERT: y 44 LYS cc_start: 0.9459 (tttp) cc_final: 0.8869 (tptp) REVERT: y 45 GLN cc_start: 0.9411 (pt0) cc_final: 0.9016 (pp30) REVERT: y 54 LYS cc_start: 0.9199 (mtpp) cc_final: 0.8693 (mtmt) REVERT: z 7 THR cc_start: 0.8947 (m) cc_final: 0.8697 (p) REVERT: z 20 LYS cc_start: 0.9338 (tptm) cc_final: 0.9127 (mmmm) REVERT: z 24 LEU cc_start: 0.8684 (tp) cc_final: 0.8409 (tp) REVERT: B 4 GLN cc_start: 0.8408 (tt0) cc_final: 0.8156 (tt0) REVERT: B 5 ASN cc_start: 0.9234 (m-40) cc_final: 0.8981 (m-40) REVERT: B 15 ARG cc_start: 0.9183 (ttp-170) cc_final: 0.8960 (ttp80) REVERT: B 45 ASP cc_start: 0.8744 (m-30) cc_final: 0.8452 (m-30) REVERT: C 39 ASP cc_start: 0.8055 (t0) cc_final: 0.7251 (p0) REVERT: C 43 ARG cc_start: 0.6616 (mtp180) cc_final: 0.6223 (mtp180) REVERT: D 19 ARG cc_start: 0.9325 (mtp85) cc_final: 0.9005 (tpp80) REVERT: D 28 ARG cc_start: 0.8033 (mtm-85) cc_final: 0.7358 (mtm-85) REVERT: G 21 TYR cc_start: 0.8353 (m-80) cc_final: 0.8015 (m-80) REVERT: G 90 PHE cc_start: 0.8341 (p90) cc_final: 0.8034 (p90) REVERT: G 93 HIS cc_start: 0.8218 (m-70) cc_final: 0.7876 (m90) REVERT: G 119 GLN cc_start: 0.7633 (mt0) cc_final: 0.7391 (pt0) REVERT: G 151 LYS cc_start: 0.9076 (pttm) cc_final: 0.8855 (tptp) REVERT: G 164 ASP cc_start: 0.8241 (t0) cc_final: 0.7735 (t0) REVERT: G 193 ASP cc_start: 0.8730 (m-30) cc_final: 0.8496 (m-30) REVERT: H 15 LYS cc_start: 0.8477 (mmmt) cc_final: 0.8233 (mmmt) REVERT: H 42 LEU cc_start: 0.8219 (mt) cc_final: 0.7810 (mt) REVERT: H 45 GLU cc_start: 0.8258 (tp30) cc_final: 0.7748 (pt0) REVERT: H 79 LYS cc_start: 0.8984 (mmmt) cc_final: 0.8718 (mmmt) REVERT: H 105 VAL cc_start: 0.8979 (p) cc_final: 0.8657 (m) REVERT: H 106 ARG cc_start: 0.8081 (mmm160) cc_final: 0.7848 (mmm160) REVERT: H 124 GLU cc_start: 0.9193 (tp30) cc_final: 0.8882 (tp30) REVERT: H 134 LYS cc_start: 0.8347 (tmmt) cc_final: 0.8054 (tppt) REVERT: I 53 GLN cc_start: 0.9221 (mt0) cc_final: 0.8874 (mt0) REVERT: I 68 GLU cc_start: 0.7680 (tm-30) cc_final: 0.7294 (tm-30) REVERT: I 70 GLN cc_start: 0.8459 (tt0) cc_final: 0.8233 (tp40) REVERT: I 72 ARG cc_start: 0.9041 (ttp80) cc_final: 0.8498 (ttp-110) REVERT: I 75 TYR cc_start: 0.8699 (t80) cc_final: 0.8154 (t80) REVERT: I 81 LEU cc_start: 0.9227 (mp) cc_final: 0.8626 (mp) REVERT: I 84 ASN cc_start: 0.7546 (t0) cc_final: 0.7106 (t0) REVERT: I 89 LEU cc_start: 0.8882 (mt) cc_final: 0.8573 (mt) REVERT: I 90 LEU cc_start: 0.9008 (mm) cc_final: 0.8772 (mt) REVERT: I 96 ARG cc_start: 0.8597 (mtp85) cc_final: 0.8258 (ttm-80) REVERT: I 102 TYR cc_start: 0.8712 (t80) cc_final: 0.8320 (t80) REVERT: I 116 LEU cc_start: 0.8872 (tt) cc_final: 0.8634 (tt) REVERT: I 120 LYS cc_start: 0.8320 (mttt) cc_final: 0.7169 (mttt) REVERT: I 170 LEU cc_start: 0.7915 (pp) cc_final: 0.7448 (pt) REVERT: J 22 LYS cc_start: 0.7578 (tttp) cc_final: 0.7372 (tttp) REVERT: J 47 PHE cc_start: 0.8605 (p90) cc_final: 0.7818 (p90) REVERT: J 61 LYS cc_start: 0.9145 (tttp) cc_final: 0.8931 (tttt) REVERT: J 82 HIS cc_start: 0.7617 (p90) cc_final: 0.6627 (p-80) REVERT: J 94 PHE cc_start: 0.8339 (t80) cc_final: 0.7635 (t80) REVERT: J 96 GLN cc_start: 0.9012 (mm110) cc_final: 0.8807 (mm-40) REVERT: J 146 MET cc_start: 0.6912 (ttp) cc_final: 0.6519 (tmm) REVERT: J 164 LEU cc_start: 0.8414 (pt) cc_final: 0.8166 (pt) REVERT: K 21 MET cc_start: 0.8756 (mtp) cc_final: 0.8225 (tpt) REVERT: K 25 TYR cc_start: 0.8168 (m-80) cc_final: 0.7199 (m-80) REVERT: K 45 ARG cc_start: 0.8294 (ptp-170) cc_final: 0.7758 (ptp90) REVERT: K 47 LEU cc_start: 0.8401 (mt) cc_final: 0.8044 (mt) REVERT: K 53 LYS cc_start: 0.7953 (pptt) cc_final: 0.7612 (pptt) REVERT: L 1 PRO cc_start: 0.8967 (Cg_exo) cc_final: 0.8717 (Cg_endo) REVERT: L 67 ASN cc_start: 0.8425 (m-40) cc_final: 0.8201 (m-40) REVERT: L 95 ARG cc_start: 0.8340 (ttm-80) cc_final: 0.7993 (mtp85) REVERT: L 102 TRP cc_start: 0.9106 (m-10) cc_final: 0.8590 (m-90) REVERT: L 129 ASN cc_start: 0.9294 (p0) cc_final: 0.8884 (p0) REVERT: L 130 LYS cc_start: 0.9140 (mmmt) cc_final: 0.8896 (mmmt) REVERT: M 4 ASP cc_start: 0.8515 (t0) cc_final: 0.8299 (t0) REVERT: M 31 LEU cc_start: 0.9430 (tp) cc_final: 0.9190 (tp) REVERT: M 47 ASP cc_start: 0.8665 (t0) cc_final: 0.8281 (t0) REVERT: M 48 PHE cc_start: 0.8350 (p90) cc_final: 0.8034 (p90) REVERT: M 79 ARG cc_start: 0.7807 (ptm-80) cc_final: 0.7548 (ptm-80) REVERT: M 88 LYS cc_start: 0.7945 (tttt) cc_final: 0.7683 (tttp) REVERT: M 110 MET cc_start: 0.8734 (ptp) cc_final: 0.8335 (ptt) REVERT: M 125 ILE cc_start: 0.9062 (mt) cc_final: 0.8802 (mm) REVERT: N 34 LEU cc_start: 0.9066 (tt) cc_final: 0.8324 (mt) REVERT: N 79 ARG cc_start: 0.9137 (ttp80) cc_final: 0.8700 (mtp-110) REVERT: N 96 GLU cc_start: 0.8698 (tm-30) cc_final: 0.8318 (tm-30) REVERT: O 15 HIS cc_start: 0.8253 (p-80) cc_final: 0.7750 (p-80) REVERT: O 42 LEU cc_start: 0.8572 (OUTLIER) cc_final: 0.7967 (mp) REVERT: O 57 VAL cc_start: 0.8027 (m) cc_final: 0.7719 (m) REVERT: O 68 ARG cc_start: 0.5933 (mtt180) cc_final: 0.5271 (ttm170) REVERT: P 39 ASN cc_start: 0.8436 (m-40) cc_final: 0.7640 (m-40) REVERT: P 60 PHE cc_start: 0.9260 (t80) cc_final: 0.9043 (t80) REVERT: P 63 GLN cc_start: 0.9347 (tt0) cc_final: 0.9138 (tt0) REVERT: Q 9 LYS cc_start: 0.9166 (ttpp) cc_final: 0.8947 (tppt) REVERT: Q 28 GLN cc_start: 0.8534 (mp10) cc_final: 0.8078 (mt0) REVERT: Q 29 LYS cc_start: 0.8870 (mmmt) cc_final: 0.8297 (mmmt) REVERT: Q 74 GLN cc_start: 0.8780 (pm20) cc_final: 0.8568 (pm20) REVERT: Q 75 GLU cc_start: 0.8651 (pm20) cc_final: 0.7747 (tp30) REVERT: Q 80 LEU cc_start: 0.8528 (tt) cc_final: 0.8187 (tt) REVERT: Q 115 LYS cc_start: 0.9390 (mttt) cc_final: 0.9160 (mttt) REVERT: R 33 LEU cc_start: 0.9015 (mp) cc_final: 0.8761 (mt) REVERT: R 47 LEU cc_start: 0.8856 (tp) cc_final: 0.8526 (tp) REVERT: R 51 GLN cc_start: 0.9428 (mt0) cc_final: 0.9203 (pt0) REVERT: R 77 LYS cc_start: 0.9275 (tttm) cc_final: 0.8241 (tptt) REVERT: R 80 MET cc_start: 0.7225 (mtm) cc_final: 0.6737 (mtp) REVERT: R 100 ARG cc_start: 0.7757 (ptm160) cc_final: 0.7551 (ptp-110) REVERT: R 109 LYS cc_start: 0.9165 (tppt) cc_final: 0.8945 (mmmm) REVERT: S 23 ARG cc_start: 0.5806 (mtt180) cc_final: 0.5171 (mpt-90) REVERT: S 64 ARG cc_start: 0.8556 (mtt180) cc_final: 0.7979 (mtm180) REVERT: T 11 VAL cc_start: 0.8313 (t) cc_final: 0.8079 (p) REVERT: T 17 ASP cc_start: 0.5761 (p0) cc_final: 0.5450 (p0) REVERT: T 20 ASP cc_start: 0.7557 (t0) cc_final: 0.6732 (m-30) REVERT: T 30 LEU cc_start: 0.8110 (tp) cc_final: 0.7826 (tt) REVERT: T 63 ARG cc_start: 0.8916 (mmm-85) cc_final: 0.8681 (mmt90) REVERT: T 67 ASP cc_start: 0.8472 (m-30) cc_final: 0.8217 (m-30) REVERT: U 8 ARG cc_start: 0.6633 (tpt90) cc_final: 0.6404 (tpt90) REVERT: U 36 VAL cc_start: 0.8638 (m) cc_final: 0.8369 (m) REVERT: U 40 ASN cc_start: 0.8773 (t0) cc_final: 0.8202 (t0) REVERT: U 77 GLU cc_start: 0.8686 (tm-30) cc_final: 0.8440 (tm-30) REVERT: V 37 ILE cc_start: 0.8138 (pt) cc_final: 0.7748 (pt) REVERT: V 39 ARG cc_start: 0.8597 (mmt90) cc_final: 0.8377 (mmt90) REVERT: V 56 ASP cc_start: 0.6587 (p0) cc_final: 0.5661 (p0) REVERT: V 64 ARG cc_start: 0.8270 (ttp-170) cc_final: 0.7975 (ptm-80) REVERT: W 31 TYR cc_start: 0.8310 (m-80) cc_final: 0.7898 (m-80) REVERT: W 49 LYS cc_start: 0.9351 (ttpp) cc_final: 0.8992 (ttpp) REVERT: W 50 TYR cc_start: 0.8480 (m-80) cc_final: 0.8174 (m-80) REVERT: X 35 ARG cc_start: 0.7979 (mtp-110) cc_final: 0.7424 (mtp85) REVERT: X 38 THR cc_start: 0.8973 (p) cc_final: 0.8750 (p) REVERT: X 42 ASN cc_start: 0.8722 (p0) cc_final: 0.8413 (p0) REVERT: X 60 PHE cc_start: 0.9183 (t80) cc_final: 0.8823 (t80) REVERT: X 68 HIS cc_start: 0.8656 (m90) cc_final: 0.7993 (m-70) REVERT: X 72 GLU cc_start: 0.8731 (mm-30) cc_final: 0.8305 (tp30) REVERT: Y 15 LYS cc_start: 0.8013 (tptm) cc_final: 0.7636 (ptmm) REVERT: Y 23 ARG cc_start: 0.8905 (mmp80) cc_final: 0.8635 (mmt180) REVERT: Y 26 MET cc_start: 0.8854 (ppp) cc_final: 0.8185 (ppp) REVERT: Y 48 LYS cc_start: 0.9081 (ptpp) cc_final: 0.8868 (ptpt) REVERT: Y 54 GLN cc_start: 0.9284 (tt0) cc_final: 0.8406 (tm-30) REVERT: Y 70 LYS cc_start: 0.8904 (tttm) cc_final: 0.8624 (ttpp) REVERT: Y 73 ARG cc_start: 0.8452 (ttp-110) cc_final: 0.7852 (ttm110) REVERT: Y 82 ILE cc_start: 0.9322 (pt) cc_final: 0.9087 (tt) REVERT: Z 42 THR cc_start: 0.9247 (m) cc_final: 0.8855 (m) REVERT: a 8 MET cc_start: 0.5492 (mtt) cc_final: 0.4883 (mmm) REVERT: a 200 LYS cc_start: 0.7690 (tptp) cc_final: 0.6899 (mmtt) REVERT: 8 215 ILE cc_start: 0.8975 (mm) cc_final: 0.8662 (tp) REVERT: 8 261 MET cc_start: 0.8784 (tpt) cc_final: 0.8356 (tpt) REVERT: 8 266 LEU cc_start: 0.8633 (tt) cc_final: 0.8247 (pt) REVERT: 8 282 ILE cc_start: 0.8057 (mt) cc_final: 0.7655 (mp) REVERT: 8 283 LYS cc_start: 0.7640 (tttm) cc_final: 0.7432 (tttm) REVERT: 8 369 MET cc_start: 0.7418 (mmm) cc_final: 0.6482 (tpt) outliers start: 37 outliers final: 16 residues processed: 2341 average time/residue: 1.5358 time to fit residues: 6080.2552 Evaluate side-chains 1875 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 1855 time to evaluate : 6.068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 153 LEU Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain h residue 119 PRO Chi-restraints excluded: chain i residue 115 ASP Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain p residue 83 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain Z residue 40 PRO Chi-restraints excluded: chain 8 residue 23 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 923 optimal weight: 10.0000 chunk 829 optimal weight: 8.9990 chunk 460 optimal weight: 7.9990 chunk 283 optimal weight: 7.9990 chunk 559 optimal weight: 3.9990 chunk 442 optimal weight: 0.9990 chunk 857 optimal weight: 10.0000 chunk 331 optimal weight: 6.9990 chunk 521 optimal weight: 3.9990 chunk 638 optimal weight: 10.0000 chunk 993 optimal weight: 10.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 52 HIS b 69 ASN b 116 GLN ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 94 GLN d 97 ASN d 163 ASN d 195 GLN f 29 ASN f 44 HIS f 110 HIS g 18 GLN g 43 ASN g 66 ASN g 119 ASN ** g 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 145 ASN h 6 GLN i 42 ASN i 104 GLN ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 40 HIS k 88 ASN n 18 GLN n 107 ASN o 29 HIS o 38 GLN o 100 HIS o 104 GLN p 6 GLN p 9 GLN q 19 GLN q 65 ASN q 71 ASN q 80 ASN s 9 HIS t 59 ASN u 65 GLN v 78 GLN ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 8 ASN y 39 GLN y 41 HIS B 18 HIS D 13 ASN D 26 ASN E 27 ASN ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 ASN G 93 HIS G 167 HIS H 68 HIS H 122 GLN ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN I 39 GLN I 197 HIS J 72 ASN ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 67 ASN ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 GLN M 75 GLN N 31 GLN ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN O 56 HIS O 70 HIS Q 45 ASN ** Q 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 111 GLN S 42 ASN S 65 GLN T 19 ASN T 27 GLN ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 29 ASN ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 18 GLN W 53 GLN W 73 HIS ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 20 ASN Y 51 ASN Y 69 ASN a 20 GLN a 47 ASN 8 52 ASN ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 115 GLN 8 291 GLN 8 365 HIS Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8188 moved from start: 0.2269 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.105 166152 Z= 0.272 Angle : 0.721 12.105 248177 Z= 0.374 Chirality : 0.042 0.317 31691 Planarity : 0.006 0.064 13597 Dihedral : 22.769 177.640 82216 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 18.55 Ramachandran Plot: Outliers : 0.24 % Allowed : 8.18 % Favored : 91.58 % Rotamer: Outliers : 5.33 % Allowed : 17.61 % Favored : 77.06 % 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: -3.60 (0.09), residues: 6286 helix: -1.99 (0.10), residues: 1952 sheet: -2.42 (0.14), residues: 1103 loop : -2.64 (0.10), residues: 3231 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP V 72 HIS 0.012 0.002 HIS G 167 PHE 0.029 0.002 PHE U 39 TYR 0.026 0.003 TYR R 85 ARG 0.011 0.001 ARG m 51 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2272 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 1994 time to evaluate : 6.918 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: b 59 GLN cc_start: 0.7572 (pt0) cc_final: 0.7271 (mt0) REVERT: b 95 TYR cc_start: 0.7680 (m-80) cc_final: 0.7242 (m-80) REVERT: b 152 GLN cc_start: 0.7877 (mm-40) cc_final: 0.7265 (mm-40) REVERT: b 202 ARG cc_start: 0.8224 (ttm170) cc_final: 0.7928 (ttm-80) REVERT: b 250 GLN cc_start: 0.8704 (tp40) cc_final: 0.8463 (tp40) REVERT: c 23 PRO cc_start: 0.9008 (Cg_exo) cc_final: 0.8807 (Cg_endo) REVERT: c 30 GLU cc_start: 0.8479 (mt-10) cc_final: 0.8133 (tp30) REVERT: c 174 SER cc_start: 0.8568 (t) cc_final: 0.8282 (p) REVERT: c 176 ASP cc_start: 0.8242 (t0) cc_final: 0.7989 (t0) REVERT: d 22 ASP cc_start: 0.7588 (OUTLIER) cc_final: 0.7367 (p0) REVERT: d 30 GLN cc_start: 0.8875 (tp40) cc_final: 0.8442 (tp-100) REVERT: d 46 GLN cc_start: 0.8807 (mp10) cc_final: 0.7449 (mp10) REVERT: d 145 ASP cc_start: 0.8653 (t70) cc_final: 0.8341 (t0) REVERT: d 149 ILE cc_start: 0.7117 (OUTLIER) cc_final: 0.6737 (tp) REVERT: d 159 LEU cc_start: 0.9345 (mm) cc_final: 0.8922 (tp) REVERT: d 165 HIS cc_start: 0.7863 (p-80) cc_final: 0.7481 (p-80) REVERT: d 171 ASP cc_start: 0.8188 (t70) cc_final: 0.7937 (t0) REVERT: d 179 SER cc_start: 0.8168 (p) cc_final: 0.7761 (p) REVERT: d 188 MET cc_start: 0.8310 (mmm) cc_final: 0.8041 (mmm) REVERT: d 191 ASP cc_start: 0.8792 (t70) cc_final: 0.8275 (t70) REVERT: d 195 GLN cc_start: 0.8253 (mt0) cc_final: 0.7699 (mp10) REVERT: e 10 GLU cc_start: 0.9087 (mt-10) cc_final: 0.8786 (mp0) REVERT: e 25 MET cc_start: 0.8744 (mmm) cc_final: 0.8146 (tpp) REVERT: e 36 ASN cc_start: 0.8505 (t0) cc_final: 0.8238 (t0) REVERT: e 46 LYS cc_start: 0.9319 (mptt) cc_final: 0.9066 (mmtm) REVERT: e 97 GLU cc_start: 0.8367 (mm-30) cc_final: 0.7926 (mm-30) REVERT: f 34 ARG cc_start: 0.8790 (mmm160) cc_final: 0.8560 (mmm160) REVERT: f 74 MET cc_start: 0.9450 (mtp) cc_final: 0.9222 (mtp) REVERT: f 88 LEU cc_start: 0.9191 (mp) cc_final: 0.8804 (mt) REVERT: f 94 ARG cc_start: 0.7537 (mmt-90) cc_final: 0.6295 (mmp80) REVERT: f 123 GLU cc_start: 0.7740 (mp0) cc_final: 0.7432 (mp0) REVERT: f 151 ARG cc_start: 0.8774 (mmm160) cc_final: 0.8529 (mmm160) REVERT: f 163 TYR cc_start: 0.8364 (m-80) cc_final: 0.8084 (m-80) REVERT: g 2 GLN cc_start: 0.8317 (OUTLIER) cc_final: 0.8009 (pp30) REVERT: g 8 LYS cc_start: 0.8904 (tptt) cc_final: 0.7968 (ptpp) REVERT: g 18 GLN cc_start: 0.9031 (mt0) cc_final: 0.8559 (mm-40) REVERT: g 27 ARG cc_start: 0.8575 (ttp-110) cc_final: 0.8338 (ttp80) REVERT: g 42 LYS cc_start: 0.9457 (pttm) cc_final: 0.9106 (ptpp) REVERT: g 43 ASN cc_start: 0.9051 (t0) cc_final: 0.8791 (t0) REVERT: g 46 PHE cc_start: 0.9301 (m-80) cc_final: 0.8955 (m-80) REVERT: g 87 GLU cc_start: 0.5713 (mp0) cc_final: 0.5497 (tt0) REVERT: h 1 MET cc_start: 0.5256 (tpt) cc_final: 0.2871 (ttt) REVERT: h 26 VAL cc_start: 0.0004 (p) cc_final: -0.0204 (p) REVERT: i 137 LEU cc_start: 0.8595 (mp) cc_final: 0.7953 (tt) REVERT: j 16 TYR cc_start: 0.8748 (m-10) cc_final: 0.8516 (m-10) REVERT: j 27 ARG cc_start: 0.8608 (mmt-90) cc_final: 0.8163 (mmt-90) REVERT: j 32 LEU cc_start: 0.8823 (mt) cc_final: 0.8612 (mm) REVERT: j 35 ARG cc_start: 0.9050 (mmt180) cc_final: 0.8794 (mpt180) REVERT: j 71 ASP cc_start: 0.8400 (m-30) cc_final: 0.7982 (m-30) REVERT: j 102 GLU cc_start: 0.8061 (tt0) cc_final: 0.7371 (tt0) REVERT: j 103 ILE cc_start: 0.9181 (mm) cc_final: 0.8851 (tp) REVERT: j 114 LEU cc_start: 0.8947 (tp) cc_final: 0.8625 (tp) REVERT: j 120 ARG cc_start: 0.8651 (mtt90) cc_final: 0.8404 (mpt-90) REVERT: j 131 ASN cc_start: 0.7837 (p0) cc_final: 0.7379 (p0) REVERT: k 1 MET cc_start: 0.8063 (mmt) cc_final: 0.7686 (mmt) REVERT: k 79 PHE cc_start: 0.8933 (m-80) cc_final: 0.8723 (m-10) REVERT: k 121 GLU cc_start: 0.7921 (pm20) cc_final: 0.7319 (pm20) REVERT: l 36 LYS cc_start: 0.8915 (pttt) cc_final: 0.8713 (pttm) REVERT: l 111 ILE cc_start: 0.8340 (tp) cc_final: 0.8031 (tp) REVERT: l 128 THR cc_start: 0.6894 (OUTLIER) cc_final: 0.6583 (t) REVERT: l 144 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.7610 (mm-30) REVERT: m 105 MET cc_start: 0.8090 (ttm) cc_final: 0.7882 (ttm) REVERT: m 110 GLU cc_start: 0.7655 (tm-30) cc_final: 0.7220 (tm-30) REVERT: m 111 GLU cc_start: 0.9174 (tp30) cc_final: 0.8931 (tp30) REVERT: m 117 PHE cc_start: 0.8576 (m-10) cc_final: 0.8368 (m-10) REVERT: m 132 THR cc_start: 0.8767 (p) cc_final: 0.8246 (t) REVERT: m 136 MET cc_start: 0.7211 (ttp) cc_final: 0.6862 (ptm) REVERT: n 35 LYS cc_start: 0.7900 (tttm) cc_final: 0.7361 (ttpt) REVERT: n 40 LYS cc_start: 0.9424 (mttt) cc_final: 0.9217 (mttm) REVERT: n 106 ASP cc_start: 0.8869 (p0) cc_final: 0.8628 (p0) REVERT: n 107 ASN cc_start: 0.9154 (OUTLIER) cc_final: 0.8603 (t0) REVERT: o 17 LYS cc_start: 0.9442 (tptm) cc_final: 0.9079 (tptm) REVERT: o 35 ILE cc_start: 0.7888 (mm) cc_final: 0.7543 (mm) REVERT: o 36 TYR cc_start: 0.8379 (m-80) cc_final: 0.7855 (m-10) REVERT: o 65 THR cc_start: 0.9076 (p) cc_final: 0.8712 (t) REVERT: o 98 GLN cc_start: 0.9023 (tt0) cc_final: 0.8713 (tt0) REVERT: o 104 GLN cc_start: 0.8941 (OUTLIER) cc_final: 0.8573 (tm-30) REVERT: p 10 GLU cc_start: 0.8777 (pt0) cc_final: 0.8567 (pt0) REVERT: p 65 ASN cc_start: 0.8433 (OUTLIER) cc_final: 0.7966 (p0) REVERT: p 75 THR cc_start: 0.9323 (m) cc_final: 0.9085 (p) REVERT: p 97 TYR cc_start: 0.8799 (m-80) cc_final: 0.8564 (m-80) REVERT: q 12 ARG cc_start: 0.8468 (mtp85) cc_final: 0.8206 (ttm-80) REVERT: q 15 LYS cc_start: 0.8997 (OUTLIER) cc_final: 0.8760 (ptmm) REVERT: q 49 ARG cc_start: 0.8714 (mtm-85) cc_final: 0.8197 (mtm110) REVERT: q 70 GLN cc_start: 0.8829 (tt0) cc_final: 0.8409 (tm-30) REVERT: q 96 ASP cc_start: 0.8728 (t70) cc_final: 0.8521 (t0) REVERT: q 116 LEU cc_start: 0.8341 (mt) cc_final: 0.7891 (tp) REVERT: r 21 ARG cc_start: 0.8666 (ttm170) cc_final: 0.8184 (ttp-170) REVERT: r 22 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8067 (pp) REVERT: r 43 ASN cc_start: 0.8364 (OUTLIER) cc_final: 0.7465 (p0) REVERT: r 93 PHE cc_start: 0.8793 (p90) cc_final: 0.7167 (p90) REVERT: s 65 ASP cc_start: 0.8051 (t70) cc_final: 0.7700 (t0) REVERT: s 90 LYS cc_start: 0.8816 (mttp) cc_final: 0.8413 (mtmt) REVERT: t 1 MET cc_start: 0.4733 (mpp) cc_final: 0.4355 (mpp) REVERT: t 5 GLU cc_start: 0.8719 (tm-30) cc_final: 0.8442 (tm-30) REVERT: t 6 ARG cc_start: 0.8641 (mpt90) cc_final: 0.8366 (mpt90) REVERT: t 9 LYS cc_start: 0.8974 (mmtm) cc_final: 0.7966 (pttm) REVERT: u 32 LYS cc_start: 0.8113 (mmmm) cc_final: 0.7876 (mmmm) REVERT: u 45 GLN cc_start: 0.7824 (tm-30) cc_final: 0.7475 (tm-30) REVERT: u 60 LYS cc_start: 0.9415 (mmmt) cc_final: 0.8959 (ttpt) REVERT: u 65 GLN cc_start: 0.7589 (mt0) cc_final: 0.7016 (mt0) REVERT: u 68 ASN cc_start: 0.9096 (m110) cc_final: 0.8861 (m-40) REVERT: u 72 PHE cc_start: 0.8410 (t80) cc_final: 0.8194 (t80) REVERT: v 7 GLU cc_start: 0.8220 (tp30) cc_final: 0.7751 (tp30) REVERT: v 29 ILE cc_start: 0.8865 (tt) cc_final: 0.8630 (tt) REVERT: v 31 TYR cc_start: 0.8205 (p90) cc_final: 0.7707 (p90) REVERT: v 76 ASP cc_start: 0.8600 (t0) cc_final: 0.8278 (t0) REVERT: v 78 GLN cc_start: 0.8014 (mt0) cc_final: 0.7523 (mt0) REVERT: v 90 ASP cc_start: 0.8031 (OUTLIER) cc_final: 0.7557 (t0) REVERT: w 15 LYS cc_start: 0.8856 (mmtm) cc_final: 0.8329 (mmmt) REVERT: w 19 VAL cc_start: 0.8835 (t) cc_final: 0.8577 (t) REVERT: w 51 ARG cc_start: 0.8854 (ptm-80) cc_final: 0.8464 (ptt90) REVERT: w 64 LYS cc_start: 0.8651 (tptm) cc_final: 0.8065 (tppp) REVERT: x 61 LYS cc_start: 0.7740 (mttt) cc_final: 0.7016 (mttp) REVERT: y 28 LEU cc_start: 0.9279 (pp) cc_final: 0.8950 (pp) REVERT: y 41 HIS cc_start: 0.8907 (p90) cc_final: 0.8184 (p-80) REVERT: y 42 LEU cc_start: 0.9274 (mm) cc_final: 0.8366 (tp) REVERT: y 44 LYS cc_start: 0.9557 (tttp) cc_final: 0.8950 (tptp) REVERT: y 45 GLN cc_start: 0.9325 (pt0) cc_final: 0.8897 (pp30) REVERT: y 54 LYS cc_start: 0.9244 (mtpp) cc_final: 0.8820 (mtmm) REVERT: z 7 THR cc_start: 0.8556 (m) cc_final: 0.8088 (p) REVERT: z 29 ARG cc_start: 0.8301 (mtt180) cc_final: 0.7967 (mtp85) REVERT: z 35 VAL cc_start: 0.8668 (t) cc_final: 0.8387 (p) REVERT: z 44 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8154 (mmt-90) REVERT: z 57 GLU cc_start: 0.6521 (mp0) cc_final: 0.6122 (tm-30) REVERT: B 4 GLN cc_start: 0.8644 (tt0) cc_final: 0.8303 (tt0) REVERT: B 9 ARG cc_start: 0.9149 (mtm110) cc_final: 0.8886 (ttm110) REVERT: B 35 GLU cc_start: 0.7741 (mt-10) cc_final: 0.7457 (mt-10) REVERT: B 45 ASP cc_start: 0.8782 (m-30) cc_final: 0.8479 (m-30) REVERT: B 51 ARG cc_start: 0.8594 (mtp-110) cc_final: 0.8379 (mtp-110) REVERT: C 39 ASP cc_start: 0.8153 (t0) cc_final: 0.7177 (p0) REVERT: C 45 HIS cc_start: 0.6470 (OUTLIER) cc_final: 0.5296 (m170) REVERT: D 28 ARG cc_start: 0.8085 (mtm-85) cc_final: 0.7788 (mtm-85) REVERT: G 20 ARG cc_start: 0.8651 (ptp90) cc_final: 0.8024 (ptm160) REVERT: G 35 ASN cc_start: 0.7890 (OUTLIER) cc_final: 0.7575 (p0) REVERT: G 90 PHE cc_start: 0.8475 (p90) cc_final: 0.8035 (p90) REVERT: G 151 LYS cc_start: 0.9120 (pttm) cc_final: 0.8866 (tptp) REVERT: G 153 MET cc_start: 0.7981 (tpp) cc_final: 0.7754 (mtp) REVERT: G 164 ASP cc_start: 0.8153 (t0) cc_final: 0.7319 (t0) REVERT: G 167 HIS cc_start: 0.9332 (t70) cc_final: 0.9032 (t-170) REVERT: G 168 GLU cc_start: 0.8322 (mm-30) cc_final: 0.7654 (mm-30) REVERT: G 193 ASP cc_start: 0.8492 (m-30) cc_final: 0.8248 (m-30) REVERT: H 45 GLU cc_start: 0.8356 (tp30) cc_final: 0.7674 (pt0) REVERT: H 84 GLU cc_start: 0.9206 (mm-30) cc_final: 0.8933 (mm-30) REVERT: H 105 VAL cc_start: 0.9056 (p) cc_final: 0.8751 (m) REVERT: H 106 ARG cc_start: 0.8256 (mmm160) cc_final: 0.7919 (mmm160) REVERT: H 161 ILE cc_start: 0.8338 (mm) cc_final: 0.8056 (tp) REVERT: I 9 LYS cc_start: 0.6972 (ttmt) cc_final: 0.6602 (mmtt) REVERT: I 47 LEU cc_start: 0.8507 (tt) cc_final: 0.8052 (mm) REVERT: I 53 GLN cc_start: 0.9276 (mt0) cc_final: 0.8600 (mp10) REVERT: I 68 GLU cc_start: 0.7563 (tm-30) cc_final: 0.7226 (tm-30) REVERT: I 70 GLN cc_start: 0.8494 (tt0) cc_final: 0.8107 (tp40) REVERT: I 71 PHE cc_start: 0.9174 (t80) cc_final: 0.8860 (t80) REVERT: I 72 ARG cc_start: 0.9064 (ttp80) cc_final: 0.8397 (ttp-110) REVERT: I 75 TYR cc_start: 0.8779 (t80) cc_final: 0.8279 (t80) REVERT: I 88 ASN cc_start: 0.7796 (m-40) cc_final: 0.7148 (m-40) REVERT: I 90 LEU cc_start: 0.8947 (mm) cc_final: 0.8547 (mt) REVERT: I 96 ARG cc_start: 0.8663 (mtp85) cc_final: 0.8451 (ttm110) REVERT: I 99 ASN cc_start: 0.7952 (t0) cc_final: 0.7582 (t0) REVERT: I 102 TYR cc_start: 0.8760 (t80) cc_final: 0.8325 (t80) REVERT: I 120 LYS cc_start: 0.8282 (mttt) cc_final: 0.7282 (mttt) REVERT: I 203 TYR cc_start: 0.9138 (m-80) cc_final: 0.8779 (m-80) REVERT: J 19 ARG cc_start: 0.8505 (ptm160) cc_final: 0.8233 (ptm160) REVERT: J 30 PHE cc_start: 0.9171 (m-10) cc_final: 0.8901 (m-10) REVERT: J 47 PHE cc_start: 0.8621 (p90) cc_final: 0.8119 (p90) REVERT: J 61 LYS cc_start: 0.9051 (tttp) cc_final: 0.8847 (ttmt) REVERT: K 22 ILE cc_start: 0.9176 (mm) cc_final: 0.8961 (tt) REVERT: K 23 GLU cc_start: 0.8730 (mp0) cc_final: 0.8439 (mm-30) REVERT: K 25 TYR cc_start: 0.8132 (m-80) cc_final: 0.7877 (m-10) REVERT: K 46 GLN cc_start: 0.7395 (tp40) cc_final: 0.6909 (tp40) REVERT: K 53 LYS cc_start: 0.7918 (pptt) cc_final: 0.7414 (pptt) REVERT: K 79 ARG cc_start: 0.8297 (mmm160) cc_final: 0.7667 (tpt90) REVERT: L 30 MET cc_start: 0.7778 (tmm) cc_final: 0.7527 (ttt) REVERT: L 67 ASN cc_start: 0.8813 (m110) cc_final: 0.8374 (m-40) REVERT: L 102 TRP cc_start: 0.9145 (m-10) cc_final: 0.8824 (m-90) REVERT: L 129 ASN cc_start: 0.9384 (p0) cc_final: 0.9026 (p0) REVERT: L 130 LYS cc_start: 0.9185 (mmmt) cc_final: 0.8949 (mmmt) REVERT: M 4 ASP cc_start: 0.8559 (t0) cc_final: 0.7963 (t0) REVERT: M 6 ILE cc_start: 0.9229 (mm) cc_final: 0.9016 (mm) REVERT: M 30 LYS cc_start: 0.9051 (mtpp) cc_final: 0.8745 (mttm) REVERT: M 31 LEU cc_start: 0.9324 (tp) cc_final: 0.9102 (tp) REVERT: M 40 LYS cc_start: 0.9406 (tttp) cc_final: 0.9140 (tttt) REVERT: M 48 PHE cc_start: 0.8184 (p90) cc_final: 0.7970 (p90) REVERT: M 49 LYS cc_start: 0.8082 (ttpp) cc_final: 0.7630 (ptmm) REVERT: M 79 ARG cc_start: 0.7860 (ptm-80) cc_final: 0.7488 (ptm-80) REVERT: M 85 TYR cc_start: 0.7906 (m-80) cc_final: 0.7531 (m-80) REVERT: M 110 MET cc_start: 0.8695 (ptp) cc_final: 0.8270 (ptt) REVERT: M 111 THR cc_start: 0.7872 (p) cc_final: 0.7589 (p) REVERT: N 34 LEU cc_start: 0.8886 (tt) cc_final: 0.8400 (mm) REVERT: N 45 MET cc_start: 0.8997 (ppp) cc_final: 0.8793 (ppp) REVERT: N 49 GLN cc_start: 0.9030 (OUTLIER) cc_final: 0.8299 (mt0) REVERT: N 79 ARG cc_start: 0.9279 (ttp80) cc_final: 0.8952 (ttm-80) REVERT: N 89 TYR cc_start: 0.7922 (m-80) cc_final: 0.7682 (m-80) REVERT: N 96 GLU cc_start: 0.8949 (tm-30) cc_final: 0.8619 (tm-30) REVERT: O 11 LYS cc_start: 0.7512 (mtpt) cc_final: 0.7229 (mmtt) REVERT: O 15 HIS cc_start: 0.8274 (p-80) cc_final: 0.7659 (p-80) REVERT: O 68 ARG cc_start: 0.5663 (mtt180) cc_final: 0.5016 (ttm170) REVERT: P 39 ASN cc_start: 0.8097 (m-40) cc_final: 0.7827 (m-40) REVERT: P 83 VAL cc_start: 0.8930 (t) cc_final: 0.8581 (p) REVERT: P 84 MET cc_start: 0.7993 (mtp) cc_final: 0.7585 (mtm) REVERT: Q 9 LYS cc_start: 0.9240 (ttpp) cc_final: 0.8972 (tppt) REVERT: Q 110 LYS cc_start: 0.8777 (mttp) cc_final: 0.8489 (mttt) REVERT: Q 113 ARG cc_start: 0.8528 (ptt-90) cc_final: 0.8317 (ptt180) REVERT: R 32 ILE cc_start: 0.9761 (mm) cc_final: 0.9297 (mm) REVERT: R 33 LEU cc_start: 0.8973 (mp) cc_final: 0.8690 (mt) REVERT: R 77 LYS cc_start: 0.9320 (tttm) cc_final: 0.8900 (tptt) REVERT: R 80 MET cc_start: 0.7194 (mtm) cc_final: 0.6033 (mtm) REVERT: R 100 ARG cc_start: 0.8400 (ptm160) cc_final: 0.8085 (ptm160) REVERT: R 101 THR cc_start: 0.9338 (m) cc_final: 0.9009 (p) REVERT: R 109 LYS cc_start: 0.8991 (tppt) cc_final: 0.8712 (mmmm) REVERT: S 40 ARG cc_start: 0.7638 (mtp180) cc_final: 0.7242 (ptp-170) REVERT: T 20 ASP cc_start: 0.7469 (t0) cc_final: 0.6271 (m-30) REVERT: T 63 ARG cc_start: 0.8892 (mmm-85) cc_final: 0.8469 (mmm-85) REVERT: T 67 ASP cc_start: 0.8651 (m-30) cc_final: 0.8271 (m-30) REVERT: T 71 ARG cc_start: 0.8281 (mtm180) cc_final: 0.8001 (mtm180) REVERT: U 5 ARG cc_start: 0.7896 (ptt180) cc_final: 0.7517 (ptp90) REVERT: U 8 ARG cc_start: 0.6551 (tpt90) cc_final: 0.5720 (tpt90) REVERT: U 39 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.7240 (t80) REVERT: U 51 ARG cc_start: 0.7616 (ttp80) cc_final: 0.7384 (ttp80) REVERT: V 37 ILE cc_start: 0.8034 (pt) cc_final: 0.7562 (pt) REVERT: V 39 ARG cc_start: 0.8725 (mmt90) cc_final: 0.8477 (mmt90) REVERT: V 79 GLU cc_start: 0.8007 (mp0) cc_final: 0.7605 (mp0) REVERT: W 31 TYR cc_start: 0.8265 (m-80) cc_final: 0.7919 (m-80) REVERT: X 35 ARG cc_start: 0.7877 (mtp-110) cc_final: 0.7290 (mtp85) REVERT: X 38 THR cc_start: 0.8921 (p) cc_final: 0.8710 (p) REVERT: X 68 HIS cc_start: 0.8691 (m90) cc_final: 0.8169 (m-70) REVERT: X 72 GLU cc_start: 0.8928 (mm-30) cc_final: 0.7699 (tp30) REVERT: Y 9 ARG cc_start: 0.8301 (mmm-85) cc_final: 0.7992 (mmt-90) REVERT: Y 15 LYS cc_start: 0.8033 (tptm) cc_final: 0.7826 (ptmm) REVERT: Y 19 HIS cc_start: 0.8273 (t-90) cc_final: 0.8046 (t70) REVERT: Y 23 ARG cc_start: 0.8929 (mmp80) cc_final: 0.8590 (mmt180) REVERT: Y 26 MET cc_start: 0.8926 (ppp) cc_final: 0.8194 (ppp) REVERT: Y 27 MET cc_start: 0.8810 (ttp) cc_final: 0.8377 (tpp) REVERT: Y 32 LYS cc_start: 0.9194 (mmtt) cc_final: 0.8912 (mmtt) REVERT: Y 48 LYS cc_start: 0.9067 (ptpp) cc_final: 0.8858 (pttm) REVERT: Y 54 GLN cc_start: 0.9119 (tt0) cc_final: 0.8775 (tm-30) REVERT: Y 68 LYS cc_start: 0.8888 (tmmt) cc_final: 0.8664 (tmmt) REVERT: Y 70 LYS cc_start: 0.8766 (tttm) cc_final: 0.8395 (ttmm) REVERT: Z 28 LEU cc_start: 0.8199 (tp) cc_final: 0.7885 (tp) REVERT: Z 45 LYS cc_start: 0.9303 (tptt) cc_final: 0.9013 (tptt) REVERT: a 8 MET cc_start: 0.4640 (mtt) cc_final: 0.4361 (mmm) REVERT: a 200 LYS cc_start: 0.7677 (tptp) cc_final: 0.6993 (mmtt) REVERT: 8 113 MET cc_start: 0.7112 (mtm) cc_final: 0.6823 (ppp) REVERT: 8 261 MET cc_start: 0.8780 (tpt) cc_final: 0.8574 (tpp) REVERT: 8 262 PHE cc_start: 0.9109 (m-10) cc_final: 0.8713 (m-80) REVERT: 8 270 ARG cc_start: 0.4949 (tpt90) cc_final: 0.3984 (mmm160) REVERT: 8 282 ILE cc_start: 0.7906 (mt) cc_final: 0.7676 (mp) outliers start: 278 outliers final: 167 residues processed: 2095 average time/residue: 1.4563 time to fit residues: 5178.2649 Evaluate side-chains 1975 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1791 time to evaluate : 6.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 38 LYS Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 163 GLU Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 114 LYS Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 58 ASP Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 75 ILE Chi-restraints excluded: chain n residue 107 ASN Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 104 GLN Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 8 GLU Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 43 ASN Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain t residue 17 SER Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 90 ASP Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 44 ARG Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 133 ILE Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 35 GLN Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain U residue 19 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 54 ILE Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 65 ARG Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 552 optimal weight: 20.0000 chunk 308 optimal weight: 6.9990 chunk 826 optimal weight: 10.0000 chunk 676 optimal weight: 20.0000 chunk 274 optimal weight: 0.8980 chunk 995 optimal weight: 10.0000 chunk 1075 optimal weight: 50.0000 chunk 886 optimal weight: 30.0000 chunk 986 optimal weight: 10.0000 chunk 339 optimal weight: 10.0000 chunk 798 optimal weight: 10.0000 overall best weight: 7.5794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 134 HIS d 163 ASN e 20 ASN e 126 ASN ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN n 23 ASN ** o 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 19 GLN q 71 ASN ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 88 HIS ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN ** G 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 GLN J 69 ASN ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 145 ASN ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 117 GLN ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 15 HIS ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 ASN R 51 GLN ** S 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 63 GLN ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 30 ASN W 53 GLN X 56 HIS X 68 HIS Y 20 ASN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 85 HIS ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8256 moved from start: 0.3125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.097 166152 Z= 0.363 Angle : 0.746 16.469 248177 Z= 0.382 Chirality : 0.041 0.280 31691 Planarity : 0.006 0.114 13597 Dihedral : 23.043 176.520 82196 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 23.14 Ramachandran Plot: Outliers : 0.19 % Allowed : 10.13 % Favored : 89.68 % Rotamer: Outliers : 7.58 % Allowed : 20.10 % Favored : 72.32 % 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: -3.13 (0.10), residues: 6286 helix: -1.30 (0.11), residues: 1946 sheet: -2.22 (0.14), residues: 1131 loop : -2.54 (0.10), residues: 3209 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP V 72 HIS 0.039 0.002 HIS f 44 PHE 0.026 0.003 PHE U 39 TYR 0.034 0.003 TYR W 69 ARG 0.015 0.001 ARG V 5 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2250 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 1855 time to evaluate : 6.904 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: b 59 GLN cc_start: 0.7572 (pt0) cc_final: 0.7216 (mt0) REVERT: b 95 TYR cc_start: 0.7895 (m-80) cc_final: 0.7637 (m-80) REVERT: b 152 GLN cc_start: 0.7555 (mm-40) cc_final: 0.6749 (mm-40) REVERT: b 193 GLU cc_start: 0.7764 (pm20) cc_final: 0.7264 (pm20) REVERT: b 250 GLN cc_start: 0.8576 (tp40) cc_final: 0.8241 (tp40) REVERT: b 260 LYS cc_start: 0.8923 (mttt) cc_final: 0.8689 (mtpt) REVERT: c 30 GLU cc_start: 0.8361 (mt-10) cc_final: 0.7937 (tp30) REVERT: c 174 SER cc_start: 0.8571 (t) cc_final: 0.8284 (t) REVERT: c 176 ASP cc_start: 0.8445 (t0) cc_final: 0.8059 (t0) REVERT: d 35 TYR cc_start: 0.8416 (t80) cc_final: 0.8140 (t80) REVERT: d 84 THR cc_start: 0.9090 (OUTLIER) cc_final: 0.8818 (p) REVERT: d 145 ASP cc_start: 0.8653 (t70) cc_final: 0.8356 (t0) REVERT: d 149 ILE cc_start: 0.6900 (OUTLIER) cc_final: 0.6245 (tp) REVERT: d 159 LEU cc_start: 0.9400 (mm) cc_final: 0.8976 (tp) REVERT: d 171 ASP cc_start: 0.8296 (t70) cc_final: 0.8005 (t0) REVERT: d 176 ASP cc_start: 0.8046 (OUTLIER) cc_final: 0.7279 (p0) REVERT: d 188 MET cc_start: 0.8312 (mmm) cc_final: 0.8065 (mmm) REVERT: d 191 ASP cc_start: 0.8857 (t70) cc_final: 0.8174 (t70) REVERT: d 195 GLN cc_start: 0.7815 (mt0) cc_final: 0.7331 (mp10) REVERT: e 6 TYR cc_start: 0.9466 (t80) cc_final: 0.9031 (t80) REVERT: e 10 GLU cc_start: 0.9141 (mt-10) cc_final: 0.8666 (mp0) REVERT: e 15 LEU cc_start: 0.9147 (tp) cc_final: 0.8866 (pp) REVERT: e 16 MET cc_start: 0.8791 (ptt) cc_final: 0.8491 (tpp) REVERT: e 25 MET cc_start: 0.8964 (mmm) cc_final: 0.8045 (tpp) REVERT: e 46 LYS cc_start: 0.9287 (mptt) cc_final: 0.8989 (mmtm) REVERT: e 93 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7411 (tm-30) REVERT: e 97 GLU cc_start: 0.8388 (mm-30) cc_final: 0.7918 (mm-30) REVERT: e 139 GLU cc_start: 0.7409 (pm20) cc_final: 0.7106 (pm20) REVERT: f 34 ARG cc_start: 0.8887 (mmm160) cc_final: 0.8448 (mmm160) REVERT: f 37 ASN cc_start: 0.8194 (OUTLIER) cc_final: 0.7103 (t0) REVERT: f 87 GLN cc_start: 0.7922 (tm-30) cc_final: 0.7454 (tm-30) REVERT: f 94 ARG cc_start: 0.7786 (mmt-90) cc_final: 0.7006 (mmp80) REVERT: f 100 ASN cc_start: 0.8265 (p0) cc_final: 0.7825 (p0) REVERT: f 123 GLU cc_start: 0.7719 (mp0) cc_final: 0.7473 (mp0) REVERT: g 42 LYS cc_start: 0.9562 (pttm) cc_final: 0.9127 (ptpp) REVERT: g 43 ASN cc_start: 0.9252 (t0) cc_final: 0.8904 (t0) REVERT: g 46 PHE cc_start: 0.9295 (m-80) cc_final: 0.8953 (m-80) REVERT: h 1 MET cc_start: 0.5587 (tpt) cc_final: 0.5327 (tpt) REVERT: h 27 VAL cc_start: 0.7516 (p) cc_final: 0.7225 (t) REVERT: h 105 LYS cc_start: 0.7878 (OUTLIER) cc_final: 0.7537 (pptt) REVERT: i 137 LEU cc_start: 0.8788 (mp) cc_final: 0.8049 (tt) REVERT: j 35 ARG cc_start: 0.9124 (mmt180) cc_final: 0.8787 (mpt180) REVERT: j 53 TYR cc_start: 0.8293 (m-10) cc_final: 0.7220 (m-10) REVERT: j 71 ASP cc_start: 0.8549 (m-30) cc_final: 0.8167 (m-30) REVERT: j 102 GLU cc_start: 0.8120 (tt0) cc_final: 0.7643 (tt0) REVERT: j 103 ILE cc_start: 0.9120 (mm) cc_final: 0.8822 (tp) REVERT: j 109 LEU cc_start: 0.8982 (mt) cc_final: 0.8352 (mt) REVERT: j 114 LEU cc_start: 0.9024 (tp) cc_final: 0.8704 (tp) REVERT: j 121 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7253 (mmmm) REVERT: j 131 ASN cc_start: 0.7824 (p0) cc_final: 0.7323 (p0) REVERT: k 1 MET cc_start: 0.7931 (mmt) cc_final: 0.7628 (mmm) REVERT: k 59 LYS cc_start: 0.8190 (OUTLIER) cc_final: 0.7582 (mtmm) REVERT: k 100 PHE cc_start: 0.8090 (m-80) cc_final: 0.7794 (m-80) REVERT: k 121 GLU cc_start: 0.8041 (pm20) cc_final: 0.7521 (pm20) REVERT: l 144 GLU cc_start: 0.8348 (OUTLIER) cc_final: 0.7692 (mm-30) REVERT: m 45 GLN cc_start: 0.8991 (OUTLIER) cc_final: 0.8758 (mt0) REVERT: m 75 GLU cc_start: 0.8733 (tm-30) cc_final: 0.8485 (tm-30) REVERT: m 105 MET cc_start: 0.8243 (ttm) cc_final: 0.8000 (ttm) REVERT: m 110 GLU cc_start: 0.7601 (tm-30) cc_final: 0.7306 (tm-30) REVERT: m 136 MET cc_start: 0.7051 (ttp) cc_final: 0.6581 (ptm) REVERT: n 35 LYS cc_start: 0.8265 (tttm) cc_final: 0.7529 (ttpp) REVERT: n 40 LYS cc_start: 0.9494 (mttt) cc_final: 0.9221 (mttm) REVERT: n 107 ASN cc_start: 0.9241 (t0) cc_final: 0.8835 (t0) REVERT: o 17 LYS cc_start: 0.9508 (tptm) cc_final: 0.9109 (tptt) REVERT: o 19 GLN cc_start: 0.8846 (OUTLIER) cc_final: 0.8271 (pt0) REVERT: o 36 TYR cc_start: 0.8289 (m-80) cc_final: 0.7775 (m-80) REVERT: o 38 GLN cc_start: 0.8330 (pp30) cc_final: 0.8074 (pp30) REVERT: o 80 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8705 (mm-30) REVERT: p 65 ASN cc_start: 0.8412 (OUTLIER) cc_final: 0.8162 (p0) REVERT: p 97 TYR cc_start: 0.8914 (m-80) cc_final: 0.8629 (m-80) REVERT: p 110 LYS cc_start: 0.8498 (tptp) cc_final: 0.8220 (tppt) REVERT: q 15 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8832 (ptmm) REVERT: q 70 GLN cc_start: 0.8947 (tt0) cc_final: 0.8564 (tm-30) REVERT: q 96 ASP cc_start: 0.8814 (t70) cc_final: 0.8035 (t0) REVERT: q 116 LEU cc_start: 0.8247 (mt) cc_final: 0.7975 (tp) REVERT: r 13 ARG cc_start: 0.8457 (tmm-80) cc_final: 0.8164 (tmm-80) REVERT: r 21 ARG cc_start: 0.8650 (ttm170) cc_final: 0.8150 (ttp-170) REVERT: r 43 ASN cc_start: 0.8337 (m-40) cc_final: 0.7672 (p0) REVERT: s 65 ASP cc_start: 0.8108 (t70) cc_final: 0.7805 (t0) REVERT: s 86 MET cc_start: 0.7938 (OUTLIER) cc_final: 0.7547 (tpt) REVERT: t 9 LYS cc_start: 0.8849 (mmtm) cc_final: 0.7990 (pttm) REVERT: t 51 PHE cc_start: 0.7682 (OUTLIER) cc_final: 0.7130 (m-10) REVERT: t 56 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7427 (mp0) REVERT: u 23 LYS cc_start: 0.8688 (tptt) cc_final: 0.8137 (tptt) REVERT: u 45 GLN cc_start: 0.7851 (tm-30) cc_final: 0.7650 (tm-30) REVERT: u 60 LYS cc_start: 0.9432 (mmmt) cc_final: 0.8941 (mtmt) REVERT: u 65 GLN cc_start: 0.7953 (mt0) cc_final: 0.7197 (mt0) REVERT: u 72 PHE cc_start: 0.8362 (t80) cc_final: 0.8162 (t80) REVERT: v 7 GLU cc_start: 0.8212 (tp30) cc_final: 0.7818 (tp30) REVERT: v 50 MET cc_start: 0.8609 (tpp) cc_final: 0.8367 (mmt) REVERT: v 55 GLU cc_start: 0.8896 (OUTLIER) cc_final: 0.8503 (pm20) REVERT: v 76 ASP cc_start: 0.8412 (t0) cc_final: 0.8139 (t0) REVERT: v 78 GLN cc_start: 0.7951 (mt0) cc_final: 0.7688 (mt0) REVERT: w 15 LYS cc_start: 0.8968 (mmtm) cc_final: 0.8382 (mmmt) REVERT: w 64 LYS cc_start: 0.8655 (tptm) cc_final: 0.8049 (tppp) REVERT: w 73 ARG cc_start: 0.8796 (ptp-170) cc_final: 0.8519 (ptm160) REVERT: x 5 GLN cc_start: 0.8806 (mm110) cc_final: 0.8445 (mt0) REVERT: x 29 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8750 (mm) REVERT: x 40 GLU cc_start: 0.8247 (tp30) cc_final: 0.7584 (tp30) REVERT: x 60 LYS cc_start: 0.8563 (tptt) cc_final: 0.8357 (tttm) REVERT: x 61 LYS cc_start: 0.7963 (mttt) cc_final: 0.7174 (mttp) REVERT: x 76 LYS cc_start: 0.8003 (tttt) cc_final: 0.7515 (mppt) REVERT: y 28 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9112 (pp) REVERT: y 42 LEU cc_start: 0.9299 (mm) cc_final: 0.8962 (tp) REVERT: y 44 LYS cc_start: 0.9593 (tttp) cc_final: 0.8934 (tptp) REVERT: y 54 LYS cc_start: 0.9181 (mtpp) cc_final: 0.8771 (mtmm) REVERT: z 44 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.8091 (mmt-90) REVERT: B 45 ASP cc_start: 0.8785 (m-30) cc_final: 0.8543 (m-30) REVERT: C 39 ASP cc_start: 0.8289 (t0) cc_final: 0.7673 (p0) REVERT: C 45 HIS cc_start: 0.6545 (OUTLIER) cc_final: 0.5275 (m170) REVERT: D 26 ASN cc_start: 0.8118 (p0) cc_final: 0.7746 (p0) REVERT: F 34 LYS cc_start: 0.7619 (ttmt) cc_final: 0.6955 (tppt) REVERT: G 35 ASN cc_start: 0.7830 (OUTLIER) cc_final: 0.7622 (m-40) REVERT: G 43 GLU cc_start: 0.8861 (mp0) cc_final: 0.8568 (mp0) REVERT: G 90 PHE cc_start: 0.8496 (p90) cc_final: 0.8085 (p90) REVERT: G 144 GLU cc_start: 0.8313 (tt0) cc_final: 0.8091 (tt0) REVERT: G 151 LYS cc_start: 0.9122 (pttm) cc_final: 0.8704 (tptp) REVERT: G 164 ASP cc_start: 0.8200 (t0) cc_final: 0.7429 (t0) REVERT: G 167 HIS cc_start: 0.9312 (t70) cc_final: 0.8997 (t-170) REVERT: G 168 GLU cc_start: 0.8624 (mm-30) cc_final: 0.7998 (mm-30) REVERT: G 224 ARG cc_start: 0.8896 (mmm160) cc_final: 0.8662 (mmm160) REVERT: H 84 GLU cc_start: 0.9228 (mm-30) cc_final: 0.8954 (mm-30) REVERT: H 105 VAL cc_start: 0.9017 (p) cc_final: 0.8739 (m) REVERT: H 106 ARG cc_start: 0.8335 (mmm160) cc_final: 0.7981 (mmm160) REVERT: H 124 GLU cc_start: 0.9399 (tp30) cc_final: 0.9015 (tp30) REVERT: H 146 LYS cc_start: 0.8303 (pttp) cc_final: 0.8058 (pttm) REVERT: I 53 GLN cc_start: 0.9076 (mt0) cc_final: 0.8497 (mp10) REVERT: I 68 GLU cc_start: 0.7672 (tm-30) cc_final: 0.7289 (tm-30) REVERT: I 70 GLN cc_start: 0.8522 (tt0) cc_final: 0.8105 (tp40) REVERT: I 71 PHE cc_start: 0.9106 (t80) cc_final: 0.8831 (t80) REVERT: I 72 ARG cc_start: 0.9028 (ttp80) cc_final: 0.8398 (ttp-110) REVERT: I 94 GLU cc_start: 0.7610 (OUTLIER) cc_final: 0.6877 (tp30) REVERT: I 96 ARG cc_start: 0.8749 (mtp85) cc_final: 0.8461 (ttm110) REVERT: I 99 ASN cc_start: 0.7792 (t0) cc_final: 0.7013 (t0) REVERT: I 102 TYR cc_start: 0.8726 (t80) cc_final: 0.8266 (t80) REVERT: I 104 MET cc_start: 0.7387 (mmt) cc_final: 0.7161 (mmt) REVERT: I 120 LYS cc_start: 0.8209 (mttt) cc_final: 0.7201 (mttt) REVERT: I 203 TYR cc_start: 0.9202 (m-80) cc_final: 0.8746 (m-80) REVERT: J 19 ARG cc_start: 0.8554 (ptm160) cc_final: 0.8330 (ptm160) REVERT: J 30 PHE cc_start: 0.9214 (m-10) cc_final: 0.8985 (m-10) REVERT: J 61 LYS cc_start: 0.9146 (tttp) cc_final: 0.8785 (ttmt) REVERT: J 64 GLU cc_start: 0.8533 (mp0) cc_final: 0.8280 (mp0) REVERT: J 96 GLN cc_start: 0.8752 (tp40) cc_final: 0.8225 (mm110) REVERT: J 151 MET cc_start: 0.8666 (mmp) cc_final: 0.8337 (mmm) REVERT: K 13 ASP cc_start: 0.9126 (m-30) cc_final: 0.8896 (m-30) REVERT: K 14 GLN cc_start: 0.8564 (mp10) cc_final: 0.7606 (tp40) REVERT: K 23 GLU cc_start: 0.8908 (OUTLIER) cc_final: 0.8536 (mm-30) REVERT: K 25 TYR cc_start: 0.7743 (m-80) cc_final: 0.7262 (m-80) REVERT: K 46 GLN cc_start: 0.7492 (tp40) cc_final: 0.7282 (tp40) REVERT: K 55 HIS cc_start: 0.7908 (p90) cc_final: 0.7391 (p90) REVERT: L 67 ASN cc_start: 0.8804 (m110) cc_final: 0.8364 (m-40) REVERT: L 95 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7300 (ptp-110) REVERT: L 102 TRP cc_start: 0.9216 (m-10) cc_final: 0.8900 (m-90) REVERT: L 129 ASN cc_start: 0.9481 (p0) cc_final: 0.9237 (p0) REVERT: L 130 LYS cc_start: 0.9276 (mmmt) cc_final: 0.9057 (mmmt) REVERT: M 4 ASP cc_start: 0.8402 (t0) cc_final: 0.7975 (t0) REVERT: M 30 LYS cc_start: 0.9051 (mtpp) cc_final: 0.8690 (mtmm) REVERT: M 49 LYS cc_start: 0.8318 (ttpp) cc_final: 0.7849 (ptmm) REVERT: M 57 GLU cc_start: 0.8366 (mp0) cc_final: 0.8077 (mp0) REVERT: M 79 ARG cc_start: 0.7999 (ptm-80) cc_final: 0.7725 (ptm-80) REVERT: M 110 MET cc_start: 0.8640 (ptp) cc_final: 0.8188 (ptt) REVERT: N 45 MET cc_start: 0.9065 (ppp) cc_final: 0.8862 (ppp) REVERT: N 49 GLN cc_start: 0.9091 (OUTLIER) cc_final: 0.8726 (pt0) REVERT: N 74 GLN cc_start: 0.9211 (mt0) cc_final: 0.9010 (mt0) REVERT: N 79 ARG cc_start: 0.9340 (ttp80) cc_final: 0.8789 (mtp-110) REVERT: N 89 TYR cc_start: 0.8140 (m-80) cc_final: 0.7755 (m-80) REVERT: N 96 GLU cc_start: 0.8969 (tm-30) cc_final: 0.8693 (tm-30) REVERT: O 15 HIS cc_start: 0.8208 (p90) cc_final: 0.7687 (p-80) REVERT: P 84 MET cc_start: 0.8100 (mtp) cc_final: 0.7759 (mtm) REVERT: Q 9 LYS cc_start: 0.9237 (ttpp) cc_final: 0.8985 (tppt) REVERT: Q 11 ARG cc_start: 0.8019 (mmt180) cc_final: 0.7815 (mmt-90) REVERT: Q 110 LYS cc_start: 0.8834 (mttp) cc_final: 0.8620 (mttt) REVERT: R 77 LYS cc_start: 0.9293 (tttm) cc_final: 0.8851 (tptt) REVERT: R 80 MET cc_start: 0.7342 (mtm) cc_final: 0.6278 (mtm) REVERT: R 100 ARG cc_start: 0.8415 (ptm160) cc_final: 0.8168 (ptm160) REVERT: R 101 THR cc_start: 0.9357 (m) cc_final: 0.8939 (p) REVERT: R 109 LYS cc_start: 0.8908 (tppt) cc_final: 0.8599 (mmmm) REVERT: S 23 ARG cc_start: 0.5891 (mtt180) cc_final: 0.5500 (mtt-85) REVERT: T 20 ASP cc_start: 0.7400 (t0) cc_final: 0.6288 (m-30) REVERT: T 34 GLN cc_start: 0.8906 (tp40) cc_final: 0.8518 (tp40) REVERT: T 52 ARG cc_start: 0.8637 (ttm170) cc_final: 0.8389 (ttm-80) REVERT: T 63 ARG cc_start: 0.8906 (mmm-85) cc_final: 0.8358 (mmm-85) REVERT: T 67 ASP cc_start: 0.8500 (m-30) cc_final: 0.8166 (m-30) REVERT: T 71 ARG cc_start: 0.8251 (mtm180) cc_final: 0.8044 (mtm180) REVERT: U 5 ARG cc_start: 0.7975 (ptt180) cc_final: 0.7508 (ptp90) REVERT: U 16 PHE cc_start: 0.7867 (t80) cc_final: 0.7523 (t80) REVERT: U 78 VAL cc_start: 0.8079 (p) cc_final: 0.7680 (p) REVERT: V 10 ARG cc_start: 0.7981 (tpp80) cc_final: 0.7678 (tpp80) REVERT: V 37 ILE cc_start: 0.7921 (pt) cc_final: 0.7639 (pt) REVERT: V 39 ARG cc_start: 0.8815 (mmt90) cc_final: 0.8515 (mmt90) REVERT: W 31 TYR cc_start: 0.8083 (m-80) cc_final: 0.7803 (m-80) REVERT: W 69 TYR cc_start: 0.8355 (m-80) cc_final: 0.7946 (m-10) REVERT: X 15 LEU cc_start: 0.9556 (tt) cc_final: 0.9274 (pp) REVERT: X 46 LEU cc_start: 0.8574 (mt) cc_final: 0.8239 (pp) REVERT: X 68 HIS cc_start: 0.8667 (m-70) cc_final: 0.8066 (m-70) REVERT: X 72 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8686 (mm-30) REVERT: Y 9 ARG cc_start: 0.8385 (mmm-85) cc_final: 0.8046 (mmt-90) REVERT: Y 15 LYS cc_start: 0.8129 (tptm) cc_final: 0.7920 (ptmm) REVERT: Y 23 ARG cc_start: 0.8969 (mmp80) cc_final: 0.8745 (mmt180) REVERT: Y 26 MET cc_start: 0.8955 (ppp) cc_final: 0.8285 (ppp) REVERT: Y 27 MET cc_start: 0.8905 (ttp) cc_final: 0.8458 (tpp) REVERT: Y 35 TYR cc_start: 0.7439 (m-80) cc_final: 0.7206 (m-80) REVERT: Y 51 ASN cc_start: 0.8738 (m110) cc_final: 0.8137 (p0) REVERT: Y 54 GLN cc_start: 0.9265 (tt0) cc_final: 0.8733 (tm-30) REVERT: Y 68 LYS cc_start: 0.8949 (tmmt) cc_final: 0.8741 (ttpp) REVERT: Y 73 ARG cc_start: 0.7843 (ttp-110) cc_final: 0.7417 (ttm110) REVERT: Y 74 HIS cc_start: 0.8586 (m-70) cc_final: 0.8274 (m-70) REVERT: Y 81 GLN cc_start: 0.8925 (tp40) cc_final: 0.8714 (tp-100) REVERT: Z 28 LEU cc_start: 0.8086 (tp) cc_final: 0.7638 (tp) REVERT: Z 45 LYS cc_start: 0.9284 (tptt) cc_final: 0.8950 (tptt) REVERT: a 8 MET cc_start: 0.4361 (mtt) cc_final: 0.4058 (mmm) REVERT: 8 262 PHE cc_start: 0.9135 (m-10) cc_final: 0.8733 (m-10) REVERT: 8 266 LEU cc_start: 0.8060 (tp) cc_final: 0.7803 (tt) REVERT: 8 270 ARG cc_start: 0.4948 (tpt90) cc_final: 0.4019 (mmm160) REVERT: 8 282 ILE cc_start: 0.7833 (mt) cc_final: 0.7622 (mp) outliers start: 395 outliers final: 262 residues processed: 2019 average time/residue: 1.4288 time to fit residues: 4946.1713 Evaluate side-chains 2007 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 1721 time to evaluate : 6.778 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 157 THR Chi-restraints excluded: chain e residue 163 GLU Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 32 LEU Chi-restraints excluded: chain f residue 37 ASN Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 141 LYS Chi-restraints excluded: chain h residue 43 LYS Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 105 LYS Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 97 THR Chi-restraints excluded: chain k residue 114 LYS Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 41 LEU Chi-restraints excluded: chain m residue 45 GLN Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 75 ILE Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain o residue 19 GLN Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 24 THR 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 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 22 ASP Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 86 MET Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain t residue 17 SER Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 50 LEU Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain t residue 57 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 44 ARG Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 22 THR Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 47 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 95 ARG Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 37 ASN Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 59 HIS Chi-restraints excluded: chain U residue 67 ILE Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 54 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 229 THR Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 983 optimal weight: 10.0000 chunk 748 optimal weight: 10.0000 chunk 516 optimal weight: 9.9990 chunk 110 optimal weight: 20.0000 chunk 474 optimal weight: 10.0000 chunk 668 optimal weight: 10.0000 chunk 998 optimal weight: 20.0000 chunk 1057 optimal weight: 30.0000 chunk 521 optimal weight: 5.9990 chunk 946 optimal weight: 50.0000 chunk 284 optimal weight: 10.0000 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 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 26 GLN ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** o 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 104 GLN p 40 GLN q 19 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 4 GLN ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN G 17 HIS ** G 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 68 HIS ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 75 GLN N 4 GLN ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 20 GLN O 56 HIS ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 HIS ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS Y 19 HIS Y 20 ASN ** Y 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 0.3892 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.107 166152 Z= 0.434 Angle : 0.809 18.181 248177 Z= 0.410 Chirality : 0.044 0.342 31691 Planarity : 0.006 0.072 13597 Dihedral : 23.383 177.179 82196 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 27.18 Ramachandran Plot: Outliers : 0.17 % Allowed : 10.45 % Favored : 89.37 % Rotamer: Outliers : 8.84 % Allowed : 21.70 % Favored : 69.46 % 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: -3.02 (0.10), residues: 6286 helix: -1.05 (0.11), residues: 1927 sheet: -2.26 (0.14), residues: 1100 loop : -2.53 (0.10), residues: 3259 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP V 72 HIS 0.014 0.002 HIS X 56 PHE 0.024 0.003 PHE n 67 TYR 0.038 0.003 TYR J 127 ARG 0.014 0.001 ARG I 62 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2259 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 461 poor density : 1798 time to evaluate : 6.934 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: b 59 GLN cc_start: 0.7498 (OUTLIER) cc_final: 0.7067 (mt0) REVERT: b 95 TYR cc_start: 0.8081 (m-80) cc_final: 0.7274 (m-80) REVERT: b 152 GLN cc_start: 0.7515 (mm-40) cc_final: 0.6662 (mm-40) REVERT: b 193 GLU cc_start: 0.7792 (pm20) cc_final: 0.7306 (pm20) REVERT: b 250 GLN cc_start: 0.8586 (tp40) cc_final: 0.8265 (tp40) REVERT: c 174 SER cc_start: 0.8570 (t) cc_final: 0.8307 (t) REVERT: c 176 ASP cc_start: 0.8469 (t0) cc_final: 0.8050 (t0) REVERT: d 30 GLN cc_start: 0.9104 (tm-30) cc_final: 0.8893 (tm-30) REVERT: d 80 SER cc_start: 0.9269 (OUTLIER) cc_final: 0.8788 (p) REVERT: d 111 GLU cc_start: 0.8758 (tp30) cc_final: 0.8120 (tp30) REVERT: d 115 GLN cc_start: 0.8078 (mm110) cc_final: 0.7628 (mm110) REVERT: d 145 ASP cc_start: 0.8679 (t70) cc_final: 0.8347 (t0) REVERT: d 149 ILE cc_start: 0.6912 (OUTLIER) cc_final: 0.6417 (tp) REVERT: d 152 GLU cc_start: 0.6753 (tm-30) cc_final: 0.6299 (tm-30) REVERT: d 159 LEU cc_start: 0.9388 (mm) cc_final: 0.8841 (tp) REVERT: d 188 MET cc_start: 0.8228 (mmm) cc_final: 0.7995 (mmm) REVERT: d 191 ASP cc_start: 0.8831 (t70) cc_final: 0.8310 (t70) REVERT: d 195 GLN cc_start: 0.8247 (mt0) cc_final: 0.7702 (mp10) REVERT: d 197 GLU cc_start: 0.8547 (OUTLIER) cc_final: 0.8012 (mm-30) REVERT: e 16 MET cc_start: 0.8933 (ptt) cc_final: 0.8474 (tpt) REVERT: e 25 MET cc_start: 0.9012 (mmm) cc_final: 0.8308 (mtp) REVERT: e 46 LYS cc_start: 0.9288 (mptt) cc_final: 0.9002 (mmtm) REVERT: e 93 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7347 (tm-30) REVERT: e 97 GLU cc_start: 0.8576 (mm-30) cc_final: 0.8374 (mm-30) REVERT: e 124 ARG cc_start: 0.7912 (OUTLIER) cc_final: 0.6870 (mpt180) REVERT: e 127 TYR cc_start: 0.8160 (t80) cc_final: 0.7687 (t80) REVERT: e 139 GLU cc_start: 0.7541 (pm20) cc_final: 0.7291 (pm20) REVERT: f 87 GLN cc_start: 0.7736 (tm-30) cc_final: 0.7134 (tm-30) REVERT: f 89 VAL cc_start: 0.8204 (OUTLIER) cc_final: 0.7702 (p) REVERT: f 94 ARG cc_start: 0.7806 (mmt-90) cc_final: 0.6588 (mmp80) REVERT: f 100 ASN cc_start: 0.8268 (p0) cc_final: 0.7858 (p0) REVERT: f 123 GLU cc_start: 0.7735 (mp0) cc_final: 0.7460 (mp0) REVERT: f 154 GLU cc_start: 0.8847 (tp30) cc_final: 0.8402 (tp30) REVERT: f 174 LYS cc_start: 0.7619 (OUTLIER) cc_final: 0.6938 (pttt) REVERT: g 2 GLN cc_start: 0.8479 (OUTLIER) cc_final: 0.8139 (pp30) REVERT: g 42 LYS cc_start: 0.9603 (pttm) cc_final: 0.9133 (ptpp) REVERT: g 43 ASN cc_start: 0.9255 (t0) cc_final: 0.8955 (t0) REVERT: g 46 PHE cc_start: 0.9311 (m-80) cc_final: 0.8974 (m-80) REVERT: h 1 MET cc_start: 0.5820 (tpt) cc_final: 0.5506 (tpt) REVERT: h 27 VAL cc_start: 0.7467 (p) cc_final: 0.7222 (t) REVERT: h 40 GLU cc_start: 0.6063 (OUTLIER) cc_final: 0.3641 (tm-30) REVERT: h 105 LYS cc_start: 0.8178 (OUTLIER) cc_final: 0.7783 (pptt) REVERT: j 53 TYR cc_start: 0.8453 (m-80) cc_final: 0.7421 (m-10) REVERT: j 102 GLU cc_start: 0.8060 (tt0) cc_final: 0.7761 (tt0) REVERT: j 114 LEU cc_start: 0.8903 (tp) cc_final: 0.8695 (tp) REVERT: j 118 MET cc_start: 0.8116 (ppp) cc_final: 0.7462 (ppp) REVERT: j 121 LYS cc_start: 0.8454 (OUTLIER) cc_final: 0.7328 (mmmm) REVERT: j 129 GLU cc_start: 0.8242 (tp30) cc_final: 0.8036 (tp30) REVERT: j 131 ASN cc_start: 0.7843 (p0) cc_final: 0.7346 (p0) REVERT: k 1 MET cc_start: 0.7962 (mmt) cc_final: 0.7629 (mmm) REVERT: k 98 ARG cc_start: 0.8277 (OUTLIER) cc_final: 0.7267 (ttm170) REVERT: k 121 GLU cc_start: 0.8095 (pm20) cc_final: 0.7558 (pm20) REVERT: l 111 ILE cc_start: 0.8676 (tp) cc_final: 0.8404 (tp) REVERT: l 144 GLU cc_start: 0.8426 (OUTLIER) cc_final: 0.7668 (mm-30) REVERT: m 105 MET cc_start: 0.8225 (ttm) cc_final: 0.7884 (ttm) REVERT: m 110 GLU cc_start: 0.7551 (tm-30) cc_final: 0.7309 (tm-30) REVERT: n 35 LYS cc_start: 0.8146 (tttm) cc_final: 0.7397 (ttpp) REVERT: n 40 LYS cc_start: 0.9516 (mttt) cc_final: 0.9281 (mttt) REVERT: n 107 ASN cc_start: 0.9433 (t0) cc_final: 0.9168 (t0) REVERT: n 116 VAL cc_start: 0.9115 (OUTLIER) cc_final: 0.8884 (m) REVERT: o 19 GLN cc_start: 0.9021 (OUTLIER) cc_final: 0.8750 (pt0) REVERT: o 36 TYR cc_start: 0.8174 (m-80) cc_final: 0.7566 (m-80) REVERT: o 38 GLN cc_start: 0.8074 (pp30) cc_final: 0.7785 (pp30) REVERT: o 80 GLU cc_start: 0.9145 (mm-30) cc_final: 0.8770 (pp20) REVERT: o 104 GLN cc_start: 0.8997 (tt0) cc_final: 0.8628 (tm-30) REVERT: p 9 GLN cc_start: 0.8993 (tm-30) cc_final: 0.7668 (tm-30) REVERT: p 11 GLN cc_start: 0.8590 (OUTLIER) cc_final: 0.8128 (pm20) REVERT: p 101 GLU cc_start: 0.8577 (pp20) cc_final: 0.8285 (pp20) REVERT: p 110 LYS cc_start: 0.8602 (tptp) cc_final: 0.8233 (tppt) REVERT: q 15 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8839 (ptmm) REVERT: q 23 TYR cc_start: 0.8495 (m-10) cc_final: 0.8180 (m-80) REVERT: q 70 GLN cc_start: 0.9057 (tt0) cc_final: 0.8526 (tm-30) REVERT: q 92 LYS cc_start: 0.9223 (OUTLIER) cc_final: 0.8977 (ttpp) REVERT: q 96 ASP cc_start: 0.8758 (t70) cc_final: 0.8371 (t0) REVERT: r 1 MET cc_start: 0.8563 (mmm) cc_final: 0.8328 (mmp) REVERT: r 21 ARG cc_start: 0.8551 (ttm170) cc_final: 0.8275 (ttp-170) REVERT: r 43 ASN cc_start: 0.8322 (m-40) cc_final: 0.7576 (p0) REVERT: r 87 GLN cc_start: 0.8409 (tm-30) cc_final: 0.7983 (tm-30) REVERT: s 62 ASP cc_start: 0.8839 (OUTLIER) cc_final: 0.8372 (t0) REVERT: s 84 ARG cc_start: 0.8532 (mmt-90) cc_final: 0.8310 (mmt-90) REVERT: s 90 LYS cc_start: 0.8880 (mttp) cc_final: 0.8387 (mttp) REVERT: t 9 LYS cc_start: 0.8620 (mmtm) cc_final: 0.7764 (pttm) REVERT: t 51 PHE cc_start: 0.7836 (OUTLIER) cc_final: 0.7252 (m-10) REVERT: u 23 LYS cc_start: 0.8686 (tptt) cc_final: 0.8195 (tptt) REVERT: u 45 GLN cc_start: 0.7945 (tm-30) cc_final: 0.7578 (tm-30) REVERT: u 60 LYS cc_start: 0.9424 (mmmt) cc_final: 0.9091 (mmmm) REVERT: u 72 PHE cc_start: 0.8551 (t80) cc_final: 0.8348 (t80) REVERT: v 7 GLU cc_start: 0.8419 (tp30) cc_final: 0.7890 (tp30) REVERT: v 55 GLU cc_start: 0.8955 (OUTLIER) cc_final: 0.8456 (pm20) REVERT: v 78 GLN cc_start: 0.7872 (mt0) cc_final: 0.7495 (mt0) REVERT: w 15 LYS cc_start: 0.8928 (mmtm) cc_final: 0.8394 (mmmt) REVERT: x 5 GLN cc_start: 0.8785 (mm110) cc_final: 0.8388 (mt0) REVERT: x 29 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.8942 (mm) REVERT: x 60 LYS cc_start: 0.8586 (tptt) cc_final: 0.8367 (tttm) REVERT: x 61 LYS cc_start: 0.7990 (mttt) cc_final: 0.7475 (mttp) REVERT: x 76 LYS cc_start: 0.8078 (tttt) cc_final: 0.7514 (mppt) REVERT: y 5 GLU cc_start: 0.8481 (mm-30) cc_final: 0.8106 (mm-30) REVERT: y 25 GLN cc_start: 0.8565 (tp-100) cc_final: 0.8353 (tp-100) REVERT: y 28 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9179 (pp) REVERT: y 39 GLN cc_start: 0.7862 (mm-40) cc_final: 0.7158 (mm-40) REVERT: y 41 HIS cc_start: 0.8957 (p90) cc_final: 0.8139 (p90) REVERT: y 42 LEU cc_start: 0.9344 (mm) cc_final: 0.8452 (tp) REVERT: y 44 LYS cc_start: 0.9605 (tttp) cc_final: 0.8980 (tptp) REVERT: y 45 GLN cc_start: 0.8865 (pp30) cc_final: 0.8653 (pp30) REVERT: y 52 ARG cc_start: 0.8271 (ttm110) cc_final: 0.8056 (mtp85) REVERT: y 54 LYS cc_start: 0.9184 (mtpp) cc_final: 0.8800 (mtmm) REVERT: z 38 GLU cc_start: 0.7368 (pp20) cc_final: 0.7088 (pp20) REVERT: B 35 GLU cc_start: 0.8073 (mt-10) cc_final: 0.7539 (mp0) REVERT: C 34 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.6937 (pp20) REVERT: C 45 HIS cc_start: 0.6491 (OUTLIER) cc_final: 0.5469 (m170) REVERT: F 34 LYS cc_start: 0.7677 (ttmt) cc_final: 0.7002 (tptt) REVERT: G 43 GLU cc_start: 0.8862 (mp0) cc_final: 0.8588 (mp0) REVERT: G 90 PHE cc_start: 0.8454 (p90) cc_final: 0.8112 (p90) REVERT: G 151 LYS cc_start: 0.9124 (pttm) cc_final: 0.8680 (tptp) REVERT: H 84 GLU cc_start: 0.9238 (mm-30) cc_final: 0.8903 (mm-30) REVERT: H 105 VAL cc_start: 0.8923 (p) cc_final: 0.8668 (m) REVERT: H 106 ARG cc_start: 0.8413 (mmm160) cc_final: 0.8096 (mmm160) REVERT: H 124 GLU cc_start: 0.9413 (tp30) cc_final: 0.9094 (tp30) REVERT: H 168 ARG cc_start: 0.7308 (ppt170) cc_final: 0.6821 (tmt170) REVERT: I 53 GLN cc_start: 0.9153 (mt0) cc_final: 0.8618 (mp10) REVERT: I 68 GLU cc_start: 0.7606 (tm-30) cc_final: 0.7110 (tm-30) REVERT: I 70 GLN cc_start: 0.8566 (tt0) cc_final: 0.7979 (tp40) REVERT: I 71 PHE cc_start: 0.9201 (t80) cc_final: 0.8876 (t80) REVERT: I 72 ARG cc_start: 0.9080 (ttp80) cc_final: 0.8538 (mtp85) REVERT: I 94 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.6922 (tp30) REVERT: I 96 ARG cc_start: 0.8770 (mtp85) cc_final: 0.8513 (ttm110) REVERT: I 99 ASN cc_start: 0.7805 (t0) cc_final: 0.7128 (t0) REVERT: I 102 TYR cc_start: 0.8772 (t80) cc_final: 0.8264 (t80) REVERT: I 120 LYS cc_start: 0.7905 (mttt) cc_final: 0.7553 (mttt) REVERT: I 169 TRP cc_start: 0.7907 (p90) cc_final: 0.7336 (p90) REVERT: I 186 GLU cc_start: 0.9063 (tp30) cc_final: 0.8683 (pm20) REVERT: I 189 ASP cc_start: 0.9055 (OUTLIER) cc_final: 0.7797 (t0) REVERT: I 203 TYR cc_start: 0.9093 (m-80) cc_final: 0.8439 (m-80) REVERT: J 30 PHE cc_start: 0.9264 (m-10) cc_final: 0.9036 (m-10) REVERT: J 44 ARG cc_start: 0.7239 (mtp85) cc_final: 0.6948 (mtp85) REVERT: J 61 LYS cc_start: 0.9168 (tttp) cc_final: 0.8842 (ttmt) REVERT: J 82 HIS cc_start: 0.7827 (p-80) cc_final: 0.7587 (p90) REVERT: J 96 GLN cc_start: 0.8889 (tp40) cc_final: 0.8597 (tp40) REVERT: J 121 ASN cc_start: 0.6401 (m-40) cc_final: 0.5883 (p0) REVERT: J 145 ASN cc_start: 0.8624 (m110) cc_final: 0.8205 (m110) REVERT: K 9 MET cc_start: 0.9090 (mtp) cc_final: 0.8786 (mtt) REVERT: K 13 ASP cc_start: 0.9225 (m-30) cc_final: 0.9018 (m-30) REVERT: K 14 GLN cc_start: 0.8568 (mp10) cc_final: 0.7530 (tp40) REVERT: K 23 GLU cc_start: 0.8972 (OUTLIER) cc_final: 0.8672 (mm-30) REVERT: K 25 TYR cc_start: 0.7786 (m-80) cc_final: 0.7306 (m-80) REVERT: K 98 GLU cc_start: 0.8036 (mp0) cc_final: 0.7788 (pm20) REVERT: L 51 GLN cc_start: 0.9590 (tp40) cc_final: 0.9381 (tp-100) REVERT: L 67 ASN cc_start: 0.8788 (m110) cc_final: 0.8343 (m-40) REVERT: L 95 ARG cc_start: 0.7998 (OUTLIER) cc_final: 0.7203 (ptp-170) REVERT: L 102 TRP cc_start: 0.9197 (m-10) cc_final: 0.8837 (m-90) REVERT: L 115 MET cc_start: 0.8531 (mtp) cc_final: 0.8106 (mpp) REVERT: L 121 ASN cc_start: 0.8845 (m-40) cc_final: 0.8603 (p0) REVERT: L 129 ASN cc_start: 0.9549 (p0) cc_final: 0.9343 (p0) REVERT: L 130 LYS cc_start: 0.9360 (mmmt) cc_final: 0.9152 (mmmt) REVERT: M 4 ASP cc_start: 0.8444 (t0) cc_final: 0.8068 (t0) REVERT: M 15 ASN cc_start: 0.7559 (t0) cc_final: 0.7275 (t0) REVERT: M 47 ASP cc_start: 0.8880 (t0) cc_final: 0.8658 (t0) REVERT: M 48 PHE cc_start: 0.8518 (p90) cc_final: 0.8136 (p90) REVERT: M 79 ARG cc_start: 0.7796 (ptm-80) cc_final: 0.7505 (ptm-80) REVERT: N 34 LEU cc_start: 0.9127 (OUTLIER) cc_final: 0.8791 (mm) REVERT: N 49 GLN cc_start: 0.9165 (OUTLIER) cc_final: 0.8721 (pt0) REVERT: N 66 VAL cc_start: 0.8105 (p) cc_final: 0.7608 (p) REVERT: N 74 GLN cc_start: 0.9039 (mt0) cc_final: 0.8420 (mm110) REVERT: N 79 ARG cc_start: 0.9320 (ttp80) cc_final: 0.8859 (mtp-110) REVERT: N 89 TYR cc_start: 0.8235 (m-80) cc_final: 0.7921 (m-80) REVERT: N 96 GLU cc_start: 0.8986 (tm-30) cc_final: 0.8740 (tm-30) REVERT: O 56 HIS cc_start: 0.7892 (OUTLIER) cc_final: 0.7338 (t-90) REVERT: P 26 PHE cc_start: 0.8666 (m-80) cc_final: 0.8380 (m-10) REVERT: P 79 LYS cc_start: 0.9311 (mmmt) cc_final: 0.9071 (mmmt) REVERT: P 84 MET cc_start: 0.8184 (mtp) cc_final: 0.7956 (mtm) REVERT: Q 9 LYS cc_start: 0.9241 (ttpp) cc_final: 0.8932 (tppt) REVERT: Q 54 VAL cc_start: 0.6996 (OUTLIER) cc_final: 0.6689 (p) REVERT: R 32 ILE cc_start: 0.9681 (mm) cc_final: 0.9317 (mm) REVERT: R 58 GLU cc_start: 0.9136 (tt0) cc_final: 0.8676 (pt0) REVERT: R 77 LYS cc_start: 0.9323 (tttm) cc_final: 0.8903 (tptt) REVERT: R 80 MET cc_start: 0.7411 (mtm) cc_final: 0.6475 (mtm) REVERT: R 100 ARG cc_start: 0.8310 (ptm160) cc_final: 0.7902 (ptp-110) REVERT: R 101 THR cc_start: 0.9314 (m) cc_final: 0.8812 (p) REVERT: R 109 LYS cc_start: 0.8896 (tppt) cc_final: 0.8583 (mmmm) REVERT: T 20 ASP cc_start: 0.7529 (t0) cc_final: 0.6313 (m-30) REVERT: T 52 ARG cc_start: 0.8659 (ttm170) cc_final: 0.8377 (ttm-80) REVERT: T 63 ARG cc_start: 0.8859 (mmm-85) cc_final: 0.8596 (mmt90) REVERT: T 67 ASP cc_start: 0.8419 (m-30) cc_final: 0.8116 (m-30) REVERT: T 71 ARG cc_start: 0.8356 (mtm180) cc_final: 0.8151 (mtm180) REVERT: T 76 ARG cc_start: 0.9106 (mtm180) cc_final: 0.8842 (mtm-85) REVERT: U 1 MET cc_start: 0.7754 (tpt) cc_final: 0.7296 (tpt) REVERT: U 5 ARG cc_start: 0.8034 (ptt180) cc_final: 0.7513 (ptt180) REVERT: U 16 PHE cc_start: 0.7860 (t80) cc_final: 0.7413 (t80) REVERT: V 10 ARG cc_start: 0.8169 (tpp80) cc_final: 0.7629 (tpp80) REVERT: V 39 ARG cc_start: 0.8829 (mmt90) cc_final: 0.8591 (mmt90) REVERT: V 70 LYS cc_start: 0.7592 (ptmm) cc_final: 0.7378 (ptpp) REVERT: W 31 TYR cc_start: 0.8161 (m-80) cc_final: 0.7834 (m-80) REVERT: W 43 ILE cc_start: 0.9181 (tt) cc_final: 0.8978 (tt) REVERT: W 69 TYR cc_start: 0.8333 (m-80) cc_final: 0.7849 (m-10) REVERT: X 15 LEU cc_start: 0.9519 (tt) cc_final: 0.9217 (pp) REVERT: X 56 HIS cc_start: 0.9353 (OUTLIER) cc_final: 0.8636 (m-70) REVERT: X 68 HIS cc_start: 0.8823 (m-70) cc_final: 0.8170 (m-70) REVERT: X 72 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8848 (mm-30) REVERT: Y 15 LYS cc_start: 0.8250 (tptm) cc_final: 0.7957 (ptmt) REVERT: Y 19 HIS cc_start: 0.8455 (t-170) cc_final: 0.7990 (t70) REVERT: Y 23 ARG cc_start: 0.9063 (mmp80) cc_final: 0.8761 (mmt180) REVERT: Y 26 MET cc_start: 0.9014 (ppp) cc_final: 0.8361 (ppp) REVERT: Y 27 MET cc_start: 0.8965 (ttp) cc_final: 0.8476 (tpp) REVERT: Y 51 ASN cc_start: 0.8733 (m110) cc_final: 0.8141 (p0) REVERT: Y 54 GLN cc_start: 0.9261 (tt0) cc_final: 0.8712 (tm-30) REVERT: Y 74 HIS cc_start: 0.8659 (m-70) cc_final: 0.8309 (m-70) REVERT: Z 28 LEU cc_start: 0.8146 (tp) cc_final: 0.7744 (tp) REVERT: Z 30 GLU cc_start: 0.8374 (tm-30) cc_final: 0.8168 (tm-30) REVERT: Z 45 LYS cc_start: 0.9263 (tptt) cc_final: 0.8933 (tptt) REVERT: 8 266 LEU cc_start: 0.8315 (tp) cc_final: 0.8080 (tt) REVERT: 8 270 ARG cc_start: 0.4716 (tpt90) cc_final: 0.3680 (mmm160) REVERT: 8 288 GLU cc_start: 0.8746 (pp20) cc_final: 0.8494 (pm20) outliers start: 461 outliers final: 341 residues processed: 2006 average time/residue: 1.3759 time to fit residues: 4720.8134 Evaluate side-chains 2078 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 1703 time to evaluate : 6.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 264 LYS Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 116 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 197 GLU Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 124 ARG Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 163 GLU Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 146 ASP Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain f residue 174 LYS Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain h residue 40 GLU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 105 LYS Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 14 SER Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 98 ARG Chi-restraints excluded: chain k residue 114 LYS Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 41 LEU Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 82 MET Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 16 ARG Chi-restraints excluded: chain o residue 19 GLN Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 11 GLN Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 63 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 92 LYS Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 67 ASP Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 86 MET Chi-restraints excluded: chain s residue 94 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 17 SER Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 55 GLU 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 72 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 57 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 49 ASP Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 44 ARG Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 30 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 189 HIS Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 94 HIS Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 41 ILE Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 95 ARG Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 6 ILE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 20 GLN Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 64 VAL Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain R residue 8 ILE Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 32 THR Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 6 LEU Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 31 ARG Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 60 ILE Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL 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 Y residue 34 VAL Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 16 ARG Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 110 ASP Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 880 optimal weight: 10.0000 chunk 600 optimal weight: 40.0000 chunk 15 optimal weight: 3.9990 chunk 787 optimal weight: 20.0000 chunk 436 optimal weight: 10.0000 chunk 902 optimal weight: 8.9990 chunk 730 optimal weight: 10.0000 chunk 1 optimal weight: 3.9990 chunk 539 optimal weight: 4.9990 chunk 949 optimal weight: 50.0000 chunk 266 optimal weight: 8.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 104 GLN ** i 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN o 100 HIS p 65 ASN q 55 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN G 17 HIS G 102 ASN G 167 HIS H 68 HIS ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 40 HIS ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** 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 75 GLN ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 56 HIS Q 71 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS Y 69 ASN ** Y 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8260 moved from start: 0.4047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 166152 Z= 0.302 Angle : 0.695 17.487 248177 Z= 0.356 Chirality : 0.039 0.333 31691 Planarity : 0.005 0.071 13597 Dihedral : 23.406 179.093 82196 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 23.05 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.85 % Favored : 89.95 % Rotamer: Outliers : 7.62 % Allowed : 24.90 % Favored : 67.49 % 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: -2.81 (0.10), residues: 6286 helix: -0.84 (0.11), residues: 1954 sheet: -2.16 (0.14), residues: 1115 loop : -2.43 (0.10), residues: 3217 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP V 72 HIS 0.033 0.002 HIS O 56 PHE 0.044 0.002 PHE 8 333 TYR 0.036 0.002 TYR J 127 ARG 0.014 0.001 ARG h 42 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2193 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 397 poor density : 1796 time to evaluate : 6.331 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: b 25 LYS cc_start: 0.9025 (OUTLIER) cc_final: 0.8643 (mtmm) REVERT: b 59 GLN cc_start: 0.7408 (pt0) cc_final: 0.6934 (mt0) REVERT: b 95 TYR cc_start: 0.7987 (m-80) cc_final: 0.7323 (m-80) REVERT: b 152 GLN cc_start: 0.7161 (mm-40) cc_final: 0.6631 (mm-40) REVERT: b 176 ARG cc_start: 0.7663 (tpt90) cc_final: 0.7394 (tpt90) REVERT: c 174 SER cc_start: 0.8500 (t) cc_final: 0.8236 (t) REVERT: c 176 ASP cc_start: 0.8476 (t0) cc_final: 0.8061 (t0) REVERT: d 19 PHE cc_start: 0.8714 (m-80) cc_final: 0.8464 (m-80) REVERT: d 30 GLN cc_start: 0.9007 (tm-30) cc_final: 0.8738 (tm-30) REVERT: d 62 GLN cc_start: 0.9082 (tt0) cc_final: 0.8702 (tt0) REVERT: d 90 GLN cc_start: 0.8431 (pm20) cc_final: 0.8217 (pm20) REVERT: d 97 ASN cc_start: 0.8334 (OUTLIER) cc_final: 0.7974 (m-40) REVERT: d 111 GLU cc_start: 0.8745 (tp30) cc_final: 0.7946 (tp30) REVERT: d 115 GLN cc_start: 0.8039 (mm110) cc_final: 0.7549 (mm110) REVERT: d 145 ASP cc_start: 0.8688 (t70) cc_final: 0.8373 (t0) REVERT: d 149 ILE cc_start: 0.6895 (OUTLIER) cc_final: 0.6276 (tp) REVERT: d 152 GLU cc_start: 0.6710 (tm-30) cc_final: 0.6274 (tm-30) REVERT: d 159 LEU cc_start: 0.9365 (mm) cc_final: 0.8813 (tp) REVERT: d 188 MET cc_start: 0.8263 (mmm) cc_final: 0.7991 (mmm) REVERT: d 191 ASP cc_start: 0.8832 (t70) cc_final: 0.8456 (t70) REVERT: d 197 GLU cc_start: 0.8556 (OUTLIER) cc_final: 0.8004 (mm-30) REVERT: e 16 MET cc_start: 0.9006 (ptt) cc_final: 0.8693 (ptt) REVERT: e 25 MET cc_start: 0.8954 (mmm) cc_final: 0.8260 (mtp) REVERT: e 46 LYS cc_start: 0.9257 (mptt) cc_final: 0.8970 (mmtm) REVERT: e 93 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7483 (tm-30) REVERT: e 97 GLU cc_start: 0.8596 (mm-30) cc_final: 0.8103 (mm-30) REVERT: e 127 TYR cc_start: 0.7925 (t80) cc_final: 0.7574 (t80) REVERT: f 34 ARG cc_start: 0.9102 (mmm160) cc_final: 0.8598 (mmm160) REVERT: f 87 GLN cc_start: 0.7742 (tm-30) cc_final: 0.7069 (tm-30) REVERT: f 89 VAL cc_start: 0.8500 (OUTLIER) cc_final: 0.7881 (p) REVERT: f 94 ARG cc_start: 0.7829 (mmt-90) cc_final: 0.6996 (mmp80) REVERT: f 100 ASN cc_start: 0.8230 (p0) cc_final: 0.7818 (p0) REVERT: f 123 GLU cc_start: 0.7719 (mp0) cc_final: 0.7476 (mp0) REVERT: f 154 GLU cc_start: 0.8820 (tp30) cc_final: 0.8341 (tp30) REVERT: g 2 GLN cc_start: 0.8461 (OUTLIER) cc_final: 0.8116 (pp30) REVERT: g 42 LYS cc_start: 0.9642 (pttm) cc_final: 0.9206 (ptpp) REVERT: g 43 ASN cc_start: 0.9246 (t0) cc_final: 0.8973 (t0) REVERT: g 46 PHE cc_start: 0.9355 (m-80) cc_final: 0.9102 (m-80) REVERT: h 1 MET cc_start: 0.5775 (tpt) cc_final: 0.5563 (tpt) REVERT: h 27 VAL cc_start: 0.7243 (p) cc_final: 0.6994 (t) REVERT: h 38 MET cc_start: 0.6668 (tpt) cc_final: 0.6390 (tpt) REVERT: i 137 LEU cc_start: 0.8764 (mp) cc_final: 0.7899 (tt) REVERT: j 16 TYR cc_start: 0.8615 (m-10) cc_final: 0.8402 (m-10) REVERT: j 53 TYR cc_start: 0.8420 (m-80) cc_final: 0.7408 (m-10) REVERT: j 102 GLU cc_start: 0.8168 (tt0) cc_final: 0.7901 (tt0) REVERT: j 114 LEU cc_start: 0.8867 (tp) cc_final: 0.8632 (tp) REVERT: j 118 MET cc_start: 0.7729 (ppp) cc_final: 0.7375 (ppp) REVERT: j 121 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7208 (mmmm) REVERT: j 129 GLU cc_start: 0.8229 (tp30) cc_final: 0.8005 (tp30) REVERT: j 131 ASN cc_start: 0.7898 (p0) cc_final: 0.7453 (p0) REVERT: k 1 MET cc_start: 0.7805 (mmt) cc_final: 0.7542 (mmm) REVERT: k 98 ARG cc_start: 0.8180 (OUTLIER) cc_final: 0.7114 (ttm170) REVERT: k 121 GLU cc_start: 0.8007 (pm20) cc_final: 0.7526 (pm20) REVERT: l 111 ILE cc_start: 0.8702 (tp) cc_final: 0.8486 (tp) REVERT: l 144 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7665 (mm-30) REVERT: m 110 GLU cc_start: 0.7568 (tm-30) cc_final: 0.7094 (tm-30) REVERT: n 35 LYS cc_start: 0.8108 (tttm) cc_final: 0.7239 (ttpp) REVERT: n 40 LYS cc_start: 0.9503 (mttt) cc_final: 0.9286 (mttt) REVERT: n 107 ASN cc_start: 0.9371 (t0) cc_final: 0.9141 (t0) REVERT: o 19 GLN cc_start: 0.9060 (OUTLIER) cc_final: 0.8815 (pt0) REVERT: o 36 TYR cc_start: 0.8240 (m-80) cc_final: 0.7662 (m-80) REVERT: o 80 GLU cc_start: 0.9150 (mm-30) cc_final: 0.8773 (pp20) REVERT: p 9 GLN cc_start: 0.8611 (tm-30) cc_final: 0.7851 (tm-30) REVERT: p 110 LYS cc_start: 0.8570 (tptp) cc_final: 0.8319 (tppt) REVERT: q 49 ARG cc_start: 0.8818 (mtm-85) cc_final: 0.8341 (mtm110) REVERT: q 70 GLN cc_start: 0.9008 (tt0) cc_final: 0.8565 (tm-30) REVERT: q 96 ASP cc_start: 0.8723 (t70) cc_final: 0.7788 (t0) REVERT: r 13 ARG cc_start: 0.8452 (tmm-80) cc_final: 0.7768 (tmm-80) REVERT: r 21 ARG cc_start: 0.8516 (ttm170) cc_final: 0.8108 (ttp-170) REVERT: r 43 ASN cc_start: 0.8160 (m-40) cc_final: 0.7548 (p0) REVERT: r 78 ARG cc_start: 0.8872 (tpp80) cc_final: 0.8657 (tpp80) REVERT: r 87 GLN cc_start: 0.8416 (tm-30) cc_final: 0.8013 (tm-30) REVERT: s 62 ASP cc_start: 0.8742 (OUTLIER) cc_final: 0.8298 (t0) REVERT: s 83 LYS cc_start: 0.9282 (mtmm) cc_final: 0.8940 (mtpp) REVERT: s 86 MET cc_start: 0.7713 (OUTLIER) cc_final: 0.7346 (tpt) REVERT: s 90 LYS cc_start: 0.8748 (mttp) cc_final: 0.8241 (mttp) REVERT: t 9 LYS cc_start: 0.8547 (mmtm) cc_final: 0.7670 (pttm) REVERT: t 51 PHE cc_start: 0.7795 (OUTLIER) cc_final: 0.7215 (m-10) REVERT: t 56 GLU cc_start: 0.7854 (mm-30) cc_final: 0.7362 (mp0) REVERT: u 3 LYS cc_start: 0.9058 (mttt) cc_final: 0.8853 (mtmt) REVERT: u 45 GLN cc_start: 0.7950 (tm-30) cc_final: 0.7550 (tm-30) REVERT: u 60 LYS cc_start: 0.9412 (mmmt) cc_final: 0.9079 (mmmm) REVERT: u 84 PHE cc_start: 0.8572 (m-80) cc_final: 0.8167 (m-10) REVERT: v 7 GLU cc_start: 0.8307 (tp30) cc_final: 0.7901 (tp30) REVERT: v 55 GLU cc_start: 0.8975 (OUTLIER) cc_final: 0.8688 (pm20) REVERT: v 78 GLN cc_start: 0.7909 (mt0) cc_final: 0.7520 (mt0) REVERT: w 15 LYS cc_start: 0.8852 (mmtm) cc_final: 0.8369 (mmmt) REVERT: w 64 LYS cc_start: 0.8867 (tptt) cc_final: 0.8542 (mmmm) REVERT: w 79 GLU cc_start: 0.5606 (mp0) cc_final: 0.4960 (mp0) REVERT: x 5 GLN cc_start: 0.8794 (mm110) cc_final: 0.8425 (mt0) REVERT: x 29 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8786 (mm) REVERT: x 61 LYS cc_start: 0.8007 (mttt) cc_final: 0.7471 (mttp) REVERT: x 76 LYS cc_start: 0.7963 (tttt) cc_final: 0.7429 (mppt) REVERT: y 21 LEU cc_start: 0.9040 (mm) cc_final: 0.8766 (mm) REVERT: y 28 LEU cc_start: 0.9500 (OUTLIER) cc_final: 0.9234 (pp) REVERT: y 39 GLN cc_start: 0.7661 (mm-40) cc_final: 0.7026 (mm-40) REVERT: y 41 HIS cc_start: 0.8891 (p90) cc_final: 0.8078 (p90) REVERT: y 42 LEU cc_start: 0.9283 (mm) cc_final: 0.8965 (tp) REVERT: y 44 LYS cc_start: 0.9599 (tttp) cc_final: 0.8968 (tptp) REVERT: y 54 LYS cc_start: 0.9139 (mtpp) cc_final: 0.8757 (mtmm) REVERT: z 38 GLU cc_start: 0.7503 (pp20) cc_final: 0.7185 (pp20) REVERT: z 39 ASP cc_start: 0.8701 (t0) cc_final: 0.8459 (t0) REVERT: C 39 ASP cc_start: 0.8554 (t0) cc_final: 0.7118 (p0) REVERT: C 45 HIS cc_start: 0.6425 (OUTLIER) cc_final: 0.5323 (m170) REVERT: D 29 GLN cc_start: 0.8350 (mp10) cc_final: 0.7981 (mp10) REVERT: F 34 LYS cc_start: 0.7721 (ttmt) cc_final: 0.7044 (tptt) REVERT: G 8 MET cc_start: 0.8792 (ptp) cc_final: 0.8530 (ptp) REVERT: G 17 HIS cc_start: 0.7556 (m170) cc_final: 0.7335 (m-70) REVERT: G 43 GLU cc_start: 0.8863 (mp0) cc_final: 0.8625 (mp0) REVERT: G 90 PHE cc_start: 0.8408 (p90) cc_final: 0.8006 (p90) REVERT: G 99 MET cc_start: 0.7558 (pmm) cc_final: 0.6816 (pmm) REVERT: G 151 LYS cc_start: 0.9173 (pttm) cc_final: 0.8772 (tptp) REVERT: G 211 LEU cc_start: 0.8708 (mm) cc_final: 0.8452 (mm) REVERT: H 84 GLU cc_start: 0.9213 (mm-30) cc_final: 0.8932 (mm-30) REVERT: H 106 ARG cc_start: 0.8461 (mmm160) cc_final: 0.8240 (mmm160) REVERT: H 146 LYS cc_start: 0.8379 (pttp) cc_final: 0.8164 (pttm) REVERT: H 168 ARG cc_start: 0.7174 (ppt170) cc_final: 0.6714 (tmt170) REVERT: I 53 GLN cc_start: 0.9127 (mt0) cc_final: 0.8612 (mp10) REVERT: I 68 GLU cc_start: 0.7615 (tm-30) cc_final: 0.7016 (tm-30) REVERT: I 70 GLN cc_start: 0.8556 (tt0) cc_final: 0.8004 (tp40) REVERT: I 71 PHE cc_start: 0.9202 (t80) cc_final: 0.8849 (t80) REVERT: I 72 ARG cc_start: 0.9095 (ttp80) cc_final: 0.8671 (mtm110) REVERT: I 80 ARG cc_start: 0.8615 (ptm-80) cc_final: 0.7423 (ptm160) REVERT: I 90 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8328 (mp) REVERT: I 94 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.6685 (tp30) REVERT: I 96 ARG cc_start: 0.8765 (mtp85) cc_final: 0.8539 (ttm110) REVERT: I 99 ASN cc_start: 0.7606 (t0) cc_final: 0.6968 (t0) REVERT: I 102 TYR cc_start: 0.8809 (t80) cc_final: 0.8503 (t80) REVERT: I 104 MET cc_start: 0.7383 (mmt) cc_final: 0.7038 (mmt) REVERT: I 120 LYS cc_start: 0.7699 (mttt) cc_final: 0.7355 (mttt) REVERT: I 169 TRP cc_start: 0.7650 (p90) cc_final: 0.7324 (p90) REVERT: I 186 GLU cc_start: 0.9022 (tp30) cc_final: 0.8538 (pm20) REVERT: I 203 TYR cc_start: 0.9186 (m-80) cc_final: 0.8307 (m-80) REVERT: J 30 PHE cc_start: 0.9213 (m-10) cc_final: 0.8947 (m-10) REVERT: J 96 GLN cc_start: 0.8897 (tp40) cc_final: 0.8585 (tp40) REVERT: J 110 MET cc_start: 0.7411 (mpp) cc_final: 0.7119 (mpp) REVERT: J 111 ARG cc_start: 0.8485 (mmm-85) cc_final: 0.8133 (mmm-85) REVERT: J 121 ASN cc_start: 0.6668 (m-40) cc_final: 0.6042 (p0) REVERT: J 145 ASN cc_start: 0.8555 (m110) cc_final: 0.8254 (m110) REVERT: J 146 MET cc_start: 0.7480 (tpt) cc_final: 0.7015 (tpt) REVERT: K 1 MET cc_start: 0.7488 (tpp) cc_final: 0.6449 (tpp) REVERT: K 9 MET cc_start: 0.8947 (mtp) cc_final: 0.8708 (mtp) REVERT: K 14 GLN cc_start: 0.8527 (mp10) cc_final: 0.7591 (tp40) REVERT: K 23 GLU cc_start: 0.9073 (OUTLIER) cc_final: 0.8655 (mm-30) REVERT: K 56 LYS cc_start: 0.8200 (tppt) cc_final: 0.7994 (tppt) REVERT: K 88 MET cc_start: 0.8328 (tmm) cc_final: 0.7891 (tmm) REVERT: K 98 GLU cc_start: 0.8044 (mp0) cc_final: 0.7813 (pm20) REVERT: L 66 GLU cc_start: 0.8162 (pt0) cc_final: 0.7944 (tm-30) REVERT: L 67 ASN cc_start: 0.8791 (m110) cc_final: 0.8066 (m110) REVERT: L 95 ARG cc_start: 0.7892 (OUTLIER) cc_final: 0.7134 (ptp-170) REVERT: L 102 TRP cc_start: 0.9164 (m-10) cc_final: 0.8875 (m-90) REVERT: L 115 MET cc_start: 0.8360 (mtp) cc_final: 0.7977 (mpp) REVERT: L 129 ASN cc_start: 0.9526 (p0) cc_final: 0.9309 (p0) REVERT: L 130 LYS cc_start: 0.9355 (mmmt) cc_final: 0.9135 (mmmt) REVERT: M 4 ASP cc_start: 0.8459 (t0) cc_final: 0.8062 (t0) REVERT: M 9 MET cc_start: 0.8150 (tmm) cc_final: 0.7810 (tmm) REVERT: M 15 ASN cc_start: 0.7575 (t0) cc_final: 0.7247 (t0) REVERT: M 75 GLN cc_start: 0.4935 (mp-120) cc_final: 0.4660 (mp10) REVERT: M 79 ARG cc_start: 0.8071 (ptm-80) cc_final: 0.7770 (ptm-80) REVERT: N 34 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8794 (mm) REVERT: N 49 GLN cc_start: 0.9161 (OUTLIER) cc_final: 0.8809 (pt0) REVERT: N 79 ARG cc_start: 0.9292 (ttp80) cc_final: 0.8892 (mtp-110) REVERT: N 89 TYR cc_start: 0.8203 (m-80) cc_final: 0.7849 (m-80) REVERT: N 96 GLU cc_start: 0.8974 (tm-30) cc_final: 0.8746 (tm-30) REVERT: P 23 HIS cc_start: 0.8892 (t70) cc_final: 0.8558 (t-90) REVERT: P 26 PHE cc_start: 0.8722 (m-80) cc_final: 0.8443 (m-10) REVERT: P 79 LYS cc_start: 0.9224 (mmmt) cc_final: 0.8957 (mmmt) REVERT: Q 9 LYS cc_start: 0.9127 (ttpp) cc_final: 0.8891 (tppt) REVERT: R 77 LYS cc_start: 0.9300 (tttm) cc_final: 0.8869 (tptt) REVERT: R 80 MET cc_start: 0.7365 (mtm) cc_final: 0.6463 (mtm) REVERT: R 100 ARG cc_start: 0.8245 (ptm160) cc_final: 0.7809 (ptp-110) REVERT: R 101 THR cc_start: 0.9368 (m) cc_final: 0.8908 (p) REVERT: R 109 LYS cc_start: 0.8926 (tppt) cc_final: 0.8595 (mmmm) REVERT: S 80 ARG cc_start: 0.8441 (ptp90) cc_final: 0.8212 (ptp90) REVERT: T 20 ASP cc_start: 0.7460 (t0) cc_final: 0.6326 (m-30) REVERT: T 34 GLN cc_start: 0.8832 (tp40) cc_final: 0.8463 (tp40) REVERT: T 52 ARG cc_start: 0.8589 (ttm170) cc_final: 0.8286 (ttm-80) REVERT: T 67 ASP cc_start: 0.8405 (m-30) cc_final: 0.8081 (m-30) REVERT: T 68 TYR cc_start: 0.8711 (t80) cc_final: 0.8309 (t80) REVERT: T 71 ARG cc_start: 0.8299 (mtm180) cc_final: 0.8086 (mtm180) REVERT: T 76 ARG cc_start: 0.9042 (mtm180) cc_final: 0.8786 (mtm-85) REVERT: U 1 MET cc_start: 0.7832 (tpt) cc_final: 0.7348 (tpt) REVERT: U 5 ARG cc_start: 0.7964 (ptt180) cc_final: 0.7377 (ptt180) REVERT: U 16 PHE cc_start: 0.8106 (t80) cc_final: 0.7387 (t80) REVERT: U 39 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.7276 (t80) REVERT: U 51 ARG cc_start: 0.7531 (ttp80) cc_final: 0.7221 (ttp80) REVERT: V 70 LYS cc_start: 0.7505 (ptmm) cc_final: 0.7302 (pttp) REVERT: W 31 TYR cc_start: 0.8130 (m-80) cc_final: 0.7842 (m-80) REVERT: W 47 ARG cc_start: 0.7619 (mmp80) cc_final: 0.7374 (mtt180) REVERT: W 69 TYR cc_start: 0.8316 (m-80) cc_final: 0.7828 (m-10) REVERT: X 15 LEU cc_start: 0.9514 (tt) cc_final: 0.9179 (pp) REVERT: X 35 ARG cc_start: 0.7560 (mtp-110) cc_final: 0.6901 (mtp-110) REVERT: X 46 LEU cc_start: 0.8587 (mt) cc_final: 0.8245 (pp) REVERT: X 68 HIS cc_start: 0.8880 (m-70) cc_final: 0.8177 (m-70) REVERT: Y 9 ARG cc_start: 0.8595 (mtp85) cc_final: 0.7830 (mmt-90) REVERT: Y 15 LYS cc_start: 0.8243 (tptm) cc_final: 0.7989 (ptmm) REVERT: Y 19 HIS cc_start: 0.8246 (t-170) cc_final: 0.7828 (t70) REVERT: Y 23 ARG cc_start: 0.9071 (mmp80) cc_final: 0.8817 (mmt180) REVERT: Y 26 MET cc_start: 0.9038 (ppp) cc_final: 0.8290 (ppp) REVERT: Y 27 MET cc_start: 0.8933 (ttp) cc_final: 0.8399 (tpp) REVERT: Y 35 TYR cc_start: 0.7466 (m-80) cc_final: 0.7163 (m-80) REVERT: Y 81 GLN cc_start: 0.8926 (tp40) cc_final: 0.8722 (tm-30) REVERT: Z 16 ARG cc_start: 0.8467 (ptm160) cc_final: 0.8226 (mmm-85) REVERT: Z 28 LEU cc_start: 0.8109 (tp) cc_final: 0.7722 (tp) REVERT: 8 262 PHE cc_start: 0.9243 (m-10) cc_final: 0.8852 (m-80) outliers start: 397 outliers final: 303 residues processed: 1981 average time/residue: 1.3805 time to fit residues: 4677.0178 Evaluate side-chains 2036 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1709 time to evaluate : 6.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 264 LYS Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain c residue 203 VAL Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 197 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain f residue 174 LYS Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 98 ARG Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 41 LEU Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 82 MET Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 16 ARG Chi-restraints excluded: chain o residue 19 GLN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 100 HIS Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 63 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 55 GLN Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 86 MET Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 17 SER Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 8 VAL Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 49 ASP Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 44 ARG Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 190 SER Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 95 ARG Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 6 ILE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain S residue 96 LYS Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 31 LEU Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 39 PHE Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain 8 residue 72 THR Chi-restraints excluded: chain 8 residue 110 ASP Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 275 VAL Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 355 optimal weight: 20.0000 chunk 952 optimal weight: 10.0000 chunk 209 optimal weight: 20.0000 chunk 620 optimal weight: 20.0000 chunk 261 optimal weight: 7.9990 chunk 1058 optimal weight: 8.9990 chunk 878 optimal weight: 10.0000 chunk 490 optimal weight: 9.9990 chunk 88 optimal weight: 0.9980 chunk 350 optimal weight: 20.0000 chunk 555 optimal weight: 7.9990 overall best weight: 7.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN G 23 ASN G 119 GLN ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 GLN ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS a 20 GLN ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8274 moved from start: 0.4314 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.092 166152 Z= 0.347 Angle : 0.732 17.441 248177 Z= 0.372 Chirality : 0.040 0.346 31691 Planarity : 0.006 0.249 13597 Dihedral : 23.475 179.022 82195 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 25.52 Ramachandran Plot: Outliers : 0.16 % Allowed : 10.29 % Favored : 89.55 % Rotamer: Outliers : 8.57 % Allowed : 25.92 % Favored : 65.51 % 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: -2.79 (0.10), residues: 6286 helix: -0.82 (0.11), residues: 1955 sheet: -2.13 (0.14), residues: 1131 loop : -2.43 (0.10), residues: 3200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP V 72 HIS 0.022 0.002 HIS o 100 PHE 0.039 0.002 PHE 8 333 TYR 0.028 0.003 TYR b 82 ARG 0.021 0.001 ARG S 23 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2204 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 1757 time to evaluate : 6.964 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: b 25 LYS cc_start: 0.9019 (OUTLIER) cc_final: 0.8617 (mtmm) REVERT: b 29 PHE cc_start: 0.8992 (t80) cc_final: 0.8444 (t80) REVERT: b 59 GLN cc_start: 0.7317 (OUTLIER) cc_final: 0.6896 (mt0) REVERT: b 95 TYR cc_start: 0.8157 (m-80) cc_final: 0.7334 (m-80) REVERT: b 152 GLN cc_start: 0.7270 (mm-40) cc_final: 0.6508 (mm-40) REVERT: b 153 LEU cc_start: 0.8936 (mm) cc_final: 0.8550 (mp) REVERT: b 176 ARG cc_start: 0.7758 (tpt90) cc_final: 0.7477 (tpt90) REVERT: c 174 SER cc_start: 0.8538 (t) cc_final: 0.8286 (t) REVERT: c 176 ASP cc_start: 0.8509 (t0) cc_final: 0.8077 (t0) REVERT: d 19 PHE cc_start: 0.8673 (m-80) cc_final: 0.8339 (m-80) REVERT: d 30 GLN cc_start: 0.9037 (tm-30) cc_final: 0.8764 (tm-30) REVERT: d 62 GLN cc_start: 0.9124 (tt0) cc_final: 0.8723 (tt0) REVERT: d 80 SER cc_start: 0.9239 (OUTLIER) cc_final: 0.8892 (p) REVERT: d 97 ASN cc_start: 0.8340 (OUTLIER) cc_final: 0.8000 (m-40) REVERT: d 111 GLU cc_start: 0.8758 (tp30) cc_final: 0.8148 (tp30) REVERT: d 115 GLN cc_start: 0.8067 (mm110) cc_final: 0.7641 (mm-40) REVERT: d 145 ASP cc_start: 0.8664 (t70) cc_final: 0.8319 (t0) REVERT: d 149 ILE cc_start: 0.6795 (OUTLIER) cc_final: 0.6233 (tp) REVERT: d 152 GLU cc_start: 0.6646 (tm-30) cc_final: 0.6104 (tm-30) REVERT: d 155 GLU cc_start: 0.8414 (mt-10) cc_final: 0.8096 (mp0) REVERT: d 159 LEU cc_start: 0.9366 (mm) cc_final: 0.8801 (tp) REVERT: d 188 MET cc_start: 0.8197 (mmm) cc_final: 0.7951 (mmm) REVERT: d 191 ASP cc_start: 0.8859 (t70) cc_final: 0.8467 (t70) REVERT: d 197 GLU cc_start: 0.8577 (OUTLIER) cc_final: 0.8080 (mm-30) REVERT: e 16 MET cc_start: 0.9071 (ptt) cc_final: 0.8791 (ptt) REVERT: e 25 MET cc_start: 0.8864 (mmm) cc_final: 0.8142 (mtp) REVERT: e 46 LYS cc_start: 0.9250 (mptt) cc_final: 0.8964 (mmtm) REVERT: e 93 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7474 (tm-30) REVERT: e 97 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8142 (mm-30) REVERT: e 124 ARG cc_start: 0.8053 (OUTLIER) cc_final: 0.7068 (mpt180) REVERT: e 127 TYR cc_start: 0.7927 (t80) cc_final: 0.7672 (t80) REVERT: f 87 GLN cc_start: 0.7790 (tm-30) cc_final: 0.6908 (tm-30) REVERT: f 89 VAL cc_start: 0.8503 (OUTLIER) cc_final: 0.8031 (p) REVERT: f 94 ARG cc_start: 0.7897 (mmt-90) cc_final: 0.6944 (mmp80) REVERT: f 100 ASN cc_start: 0.8249 (p0) cc_final: 0.7844 (p0) REVERT: f 123 GLU cc_start: 0.7776 (mp0) cc_final: 0.7533 (mp0) REVERT: f 154 GLU cc_start: 0.8826 (tp30) cc_final: 0.8341 (tp30) REVERT: g 2 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8094 (pp30) REVERT: g 42 LYS cc_start: 0.9643 (pttm) cc_final: 0.9206 (ptpp) REVERT: g 46 PHE cc_start: 0.9385 (m-80) cc_final: 0.9041 (m-80) REVERT: h 1 MET cc_start: 0.5828 (tpt) cc_final: 0.5526 (tpt) REVERT: h 86 MET cc_start: 0.7684 (OUTLIER) cc_final: 0.7089 (tpp) REVERT: h 105 LYS cc_start: 0.8157 (OUTLIER) cc_final: 0.7897 (pptt) REVERT: i 137 LEU cc_start: 0.8875 (mp) cc_final: 0.7939 (tt) REVERT: j 35 ARG cc_start: 0.9109 (mmt180) cc_final: 0.8819 (mpt180) REVERT: j 37 ARG cc_start: 0.8571 (mtp180) cc_final: 0.8312 (mtp85) REVERT: j 53 TYR cc_start: 0.8433 (m-80) cc_final: 0.7828 (m-80) REVERT: j 114 LEU cc_start: 0.8898 (tp) cc_final: 0.8667 (tp) REVERT: j 118 MET cc_start: 0.7793 (ppp) cc_final: 0.7406 (ppp) REVERT: j 121 LYS cc_start: 0.8284 (OUTLIER) cc_final: 0.7175 (mmmm) REVERT: j 129 GLU cc_start: 0.8216 (tp30) cc_final: 0.7965 (tp30) REVERT: j 131 ASN cc_start: 0.7992 (p0) cc_final: 0.7566 (p0) REVERT: k 1 MET cc_start: 0.7948 (mmt) cc_final: 0.7639 (mmm) REVERT: k 98 ARG cc_start: 0.8227 (OUTLIER) cc_final: 0.7096 (ttm170) REVERT: l 111 ILE cc_start: 0.8780 (tp) cc_final: 0.8566 (tp) REVERT: l 144 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7645 (mm-30) REVERT: m 110 GLU cc_start: 0.7374 (tm-30) cc_final: 0.7104 (tm-30) REVERT: n 35 LYS cc_start: 0.8036 (tttm) cc_final: 0.7289 (ttpp) REVERT: n 40 LYS cc_start: 0.9508 (mttt) cc_final: 0.9306 (mttt) REVERT: n 107 ASN cc_start: 0.9384 (t0) cc_final: 0.9035 (t0) REVERT: o 19 GLN cc_start: 0.9074 (OUTLIER) cc_final: 0.8870 (pt0) REVERT: o 36 TYR cc_start: 0.8186 (m-80) cc_final: 0.7597 (m-80) REVERT: o 76 LYS cc_start: 0.9204 (ptpp) cc_final: 0.8810 (ptpp) REVERT: o 80 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8709 (pp20) REVERT: o 104 GLN cc_start: 0.8917 (tt0) cc_final: 0.8550 (tm-30) REVERT: p 9 GLN cc_start: 0.8628 (tm-30) cc_final: 0.8241 (tm-30) REVERT: p 75 THR cc_start: 0.9346 (m) cc_final: 0.9112 (p) REVERT: p 93 LYS cc_start: 0.8800 (mttt) cc_final: 0.8557 (mttt) REVERT: p 105 LYS cc_start: 0.8533 (tptt) cc_final: 0.8198 (mptt) REVERT: p 110 LYS cc_start: 0.8619 (tptp) cc_final: 0.8316 (tppt) REVERT: q 49 ARG cc_start: 0.8811 (mtm-85) cc_final: 0.8320 (mtm110) REVERT: q 70 GLN cc_start: 0.9045 (tt0) cc_final: 0.8613 (tm-30) REVERT: q 92 LYS cc_start: 0.9201 (OUTLIER) cc_final: 0.8816 (ttpt) REVERT: q 96 ASP cc_start: 0.8716 (t70) cc_final: 0.8203 (t70) REVERT: r 1 MET cc_start: 0.8528 (mmm) cc_final: 0.8238 (mmp) REVERT: r 43 ASN cc_start: 0.8405 (m-40) cc_final: 0.7617 (p0) REVERT: r 78 ARG cc_start: 0.8877 (tpp80) cc_final: 0.7708 (tpp80) REVERT: r 87 GLN cc_start: 0.8429 (tm-30) cc_final: 0.8017 (tm-30) REVERT: s 62 ASP cc_start: 0.8802 (OUTLIER) cc_final: 0.8354 (t0) REVERT: s 65 ASP cc_start: 0.7974 (t0) cc_final: 0.7701 (t0) REVERT: s 83 LYS cc_start: 0.9307 (mtmm) cc_final: 0.8971 (mtpp) REVERT: s 90 LYS cc_start: 0.8736 (mttp) cc_final: 0.8189 (mtmt) REVERT: t 9 LYS cc_start: 0.8550 (mmtm) cc_final: 0.7675 (pttm) REVERT: t 25 GLU cc_start: 0.8778 (tt0) cc_final: 0.7759 (tm-30) REVERT: t 51 PHE cc_start: 0.7853 (OUTLIER) cc_final: 0.7346 (m-10) REVERT: t 56 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7412 (mp0) REVERT: u 45 GLN cc_start: 0.7968 (tm-30) cc_final: 0.7533 (tm-30) REVERT: u 60 LYS cc_start: 0.9404 (mmmt) cc_final: 0.9065 (mmmm) REVERT: v 7 GLU cc_start: 0.8312 (tp30) cc_final: 0.7770 (tp30) REVERT: v 55 GLU cc_start: 0.8999 (OUTLIER) cc_final: 0.8701 (pm20) REVERT: v 78 GLN cc_start: 0.7919 (mt0) cc_final: 0.7518 (mt0) REVERT: w 15 LYS cc_start: 0.8873 (mmtm) cc_final: 0.8389 (mmmt) REVERT: w 64 LYS cc_start: 0.8881 (tptt) cc_final: 0.8461 (mmmm) REVERT: w 67 VAL cc_start: 0.8579 (OUTLIER) cc_final: 0.8197 (p) REVERT: w 68 LYS cc_start: 0.9311 (ptpt) cc_final: 0.9045 (pttt) REVERT: w 79 GLU cc_start: 0.5621 (mp0) cc_final: 0.4751 (mp0) REVERT: x 5 GLN cc_start: 0.8743 (mm110) cc_final: 0.8381 (mt0) REVERT: x 29 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8793 (mm) REVERT: x 64 ASP cc_start: 0.9134 (p0) cc_final: 0.8910 (p0) REVERT: x 76 LYS cc_start: 0.7977 (tttt) cc_final: 0.7390 (mppt) REVERT: y 21 LEU cc_start: 0.9052 (mm) cc_final: 0.8786 (mm) REVERT: y 25 GLN cc_start: 0.8533 (tp40) cc_final: 0.8178 (tp-100) REVERT: y 28 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.9196 (pp) REVERT: y 42 LEU cc_start: 0.9353 (mm) cc_final: 0.8867 (tp) REVERT: y 44 LYS cc_start: 0.9596 (tttp) cc_final: 0.9059 (tptp) REVERT: y 45 GLN cc_start: 0.9534 (tt0) cc_final: 0.9178 (pp30) REVERT: y 54 LYS cc_start: 0.9111 (mtpp) cc_final: 0.8734 (mtmm) REVERT: z 18 LYS cc_start: 0.8753 (mmmt) cc_final: 0.8510 (mmmt) REVERT: z 38 GLU cc_start: 0.7440 (pp20) cc_final: 0.7166 (pp20) REVERT: z 39 ASP cc_start: 0.8709 (t0) cc_final: 0.8444 (t0) REVERT: B 35 GLU cc_start: 0.8084 (mt-10) cc_final: 0.7312 (mp0) REVERT: C 34 GLU cc_start: 0.7821 (OUTLIER) cc_final: 0.6882 (pp20) REVERT: C 45 HIS cc_start: 0.6479 (OUTLIER) cc_final: 0.5485 (m170) REVERT: D 29 GLN cc_start: 0.8265 (mp10) cc_final: 0.7999 (mp10) REVERT: E 11 LYS cc_start: 0.8923 (mtmt) cc_final: 0.8705 (mtpt) REVERT: F 34 LYS cc_start: 0.7691 (ttmt) cc_final: 0.6997 (tptt) REVERT: G 8 MET cc_start: 0.8827 (ptp) cc_final: 0.8558 (ptp) REVERT: G 90 PHE cc_start: 0.8390 (p90) cc_final: 0.8001 (p90) REVERT: G 99 MET cc_start: 0.7666 (pmm) cc_final: 0.6791 (pmm) REVERT: G 151 LYS cc_start: 0.9169 (pttm) cc_final: 0.8745 (tptp) REVERT: G 211 LEU cc_start: 0.8704 (mm) cc_final: 0.8445 (mm) REVERT: H 84 GLU cc_start: 0.9287 (mm-30) cc_final: 0.8894 (mm-30) REVERT: H 146 LYS cc_start: 0.8271 (pttp) cc_final: 0.8057 (pttm) REVERT: H 168 ARG cc_start: 0.7187 (ppt170) cc_final: 0.6574 (tmt170) REVERT: I 53 GLN cc_start: 0.9148 (mt0) cc_final: 0.8655 (mp10) REVERT: I 68 GLU cc_start: 0.7530 (tm-30) cc_final: 0.6809 (tm-30) REVERT: I 70 GLN cc_start: 0.8529 (tt0) cc_final: 0.8098 (tp40) REVERT: I 71 PHE cc_start: 0.9226 (t80) cc_final: 0.8863 (t80) REVERT: I 72 ARG cc_start: 0.9119 (ttp80) cc_final: 0.8779 (mtm110) REVERT: I 90 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8320 (mp) REVERT: I 94 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.6779 (tp30) REVERT: I 96 ARG cc_start: 0.8796 (mtp85) cc_final: 0.8567 (ttm110) REVERT: I 99 ASN cc_start: 0.7692 (t0) cc_final: 0.7019 (t0) REVERT: I 102 TYR cc_start: 0.9058 (t80) cc_final: 0.8481 (t80) REVERT: I 120 LYS cc_start: 0.7634 (mttt) cc_final: 0.6639 (mttt) REVERT: I 203 TYR cc_start: 0.9169 (m-80) cc_final: 0.8210 (m-10) REVERT: J 61 LYS cc_start: 0.9277 (ttmt) cc_final: 0.9070 (tttt) REVERT: J 96 GLN cc_start: 0.8901 (tp40) cc_final: 0.8568 (tp40) REVERT: J 111 ARG cc_start: 0.8482 (mmm-85) cc_final: 0.8128 (mmm-85) REVERT: J 121 ASN cc_start: 0.6740 (m-40) cc_final: 0.6110 (p0) REVERT: J 145 ASN cc_start: 0.8503 (m110) cc_final: 0.8080 (m110) REVERT: J 146 MET cc_start: 0.7853 (tpt) cc_final: 0.7296 (tpt) REVERT: K 9 MET cc_start: 0.9009 (mtp) cc_final: 0.8744 (mtt) REVERT: K 14 GLN cc_start: 0.8510 (mp10) cc_final: 0.7276 (tp40) REVERT: K 23 GLU cc_start: 0.9099 (OUTLIER) cc_final: 0.8617 (mm-30) REVERT: K 88 MET cc_start: 0.8533 (tmm) cc_final: 0.7993 (tmm) REVERT: L 61 PHE cc_start: 0.9426 (t80) cc_final: 0.9226 (t80) REVERT: L 66 GLU cc_start: 0.8117 (pt0) cc_final: 0.7904 (tm-30) REVERT: L 67 ASN cc_start: 0.8768 (m110) cc_final: 0.8023 (m110) REVERT: L 95 ARG cc_start: 0.7793 (OUTLIER) cc_final: 0.7051 (ptp-170) REVERT: L 102 TRP cc_start: 0.9159 (m-10) cc_final: 0.8921 (m-90) REVERT: L 115 MET cc_start: 0.8343 (mtp) cc_final: 0.7985 (mpp) REVERT: L 129 ASN cc_start: 0.9529 (p0) cc_final: 0.9317 (p0) REVERT: L 130 LYS cc_start: 0.9355 (mmmt) cc_final: 0.9151 (mmmt) REVERT: M 4 ASP cc_start: 0.8489 (t0) cc_final: 0.8126 (t0) REVERT: M 9 MET cc_start: 0.8055 (tmm) cc_final: 0.7834 (tmm) REVERT: M 15 ASN cc_start: 0.7821 (t0) cc_final: 0.7617 (t0) REVERT: M 75 GLN cc_start: 0.4826 (mp-120) cc_final: 0.4559 (mp-120) REVERT: M 79 ARG cc_start: 0.7770 (ptm-80) cc_final: 0.7424 (ptm-80) REVERT: M 110 MET cc_start: 0.8614 (ptp) cc_final: 0.8334 (ptt) REVERT: N 34 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8808 (mm) REVERT: N 49 GLN cc_start: 0.9190 (OUTLIER) cc_final: 0.8820 (pt0) REVERT: N 74 GLN cc_start: 0.8746 (mt0) cc_final: 0.8229 (mm110) REVERT: N 79 ARG cc_start: 0.9324 (ttp80) cc_final: 0.8891 (mtp-110) REVERT: N 89 TYR cc_start: 0.8246 (m-80) cc_final: 0.7863 (m-80) REVERT: N 96 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8772 (tm-30) REVERT: O 9 ARG cc_start: 0.8005 (OUTLIER) cc_final: 0.7761 (ttt180) REVERT: O 56 HIS cc_start: 0.7709 (OUTLIER) cc_final: 0.7439 (t-90) REVERT: P 23 HIS cc_start: 0.8913 (t70) cc_final: 0.8544 (t-90) REVERT: P 26 PHE cc_start: 0.8740 (m-80) cc_final: 0.8454 (m-10) REVERT: P 79 LYS cc_start: 0.9286 (mmmt) cc_final: 0.8998 (mmmt) REVERT: P 86 LYS cc_start: 0.8411 (ttpt) cc_final: 0.8132 (ptpt) REVERT: Q 9 LYS cc_start: 0.9158 (ttpp) cc_final: 0.8915 (tppt) REVERT: Q 32 VAL cc_start: 0.7397 (OUTLIER) cc_final: 0.7119 (m) REVERT: Q 113 ARG cc_start: 0.8241 (OUTLIER) cc_final: 0.7937 (ptt90) REVERT: R 58 GLU cc_start: 0.9025 (tt0) cc_final: 0.8572 (pt0) REVERT: R 77 LYS cc_start: 0.9312 (tttm) cc_final: 0.8892 (tptt) REVERT: R 80 MET cc_start: 0.7415 (mtm) cc_final: 0.6523 (mtm) REVERT: R 100 ARG cc_start: 0.8250 (ptm160) cc_final: 0.7834 (ptp-110) REVERT: R 101 THR cc_start: 0.9386 (OUTLIER) cc_final: 0.8932 (p) REVERT: R 109 LYS cc_start: 0.8928 (tppt) cc_final: 0.8604 (mmmm) REVERT: S 80 ARG cc_start: 0.8484 (ptp90) cc_final: 0.8278 (ptt-90) REVERT: S 88 MET cc_start: 0.8207 (OUTLIER) cc_final: 0.7757 (mmp) REVERT: T 20 ASP cc_start: 0.7454 (t0) cc_final: 0.6364 (m-30) REVERT: T 34 GLN cc_start: 0.8809 (tp40) cc_final: 0.8440 (tp40) REVERT: T 52 ARG cc_start: 0.8609 (ttm170) cc_final: 0.8284 (ttm-80) REVERT: T 63 ARG cc_start: 0.8453 (mmt90) cc_final: 0.7931 (mmm-85) REVERT: T 67 ASP cc_start: 0.8365 (m-30) cc_final: 0.8021 (m-30) REVERT: T 68 TYR cc_start: 0.8700 (t80) cc_final: 0.8314 (t80) REVERT: T 71 ARG cc_start: 0.8307 (mtm180) cc_final: 0.8093 (mtm180) REVERT: T 76 ARG cc_start: 0.9057 (mtm180) cc_final: 0.8784 (mtm-85) REVERT: U 1 MET cc_start: 0.7820 (tpt) cc_final: 0.7465 (tpt) REVERT: U 5 ARG cc_start: 0.7990 (ptt180) cc_final: 0.7721 (ptp90) REVERT: U 16 PHE cc_start: 0.8187 (t80) cc_final: 0.7364 (t80) REVERT: U 39 PHE cc_start: 0.8534 (OUTLIER) cc_final: 0.7265 (t80) REVERT: U 51 ARG cc_start: 0.7521 (ttp80) cc_final: 0.7199 (ttm170) REVERT: V 7 LEU cc_start: 0.9055 (mm) cc_final: 0.8448 (pp) REVERT: V 39 ARG cc_start: 0.8708 (mmt90) cc_final: 0.8497 (mmt180) REVERT: W 31 TYR cc_start: 0.8110 (m-80) cc_final: 0.7833 (m-80) REVERT: W 47 ARG cc_start: 0.7728 (mmp80) cc_final: 0.7501 (mtt180) REVERT: W 69 TYR cc_start: 0.8328 (m-80) cc_final: 0.7860 (m-10) REVERT: X 15 LEU cc_start: 0.9476 (tt) cc_final: 0.9185 (pp) REVERT: X 46 LEU cc_start: 0.8566 (mt) cc_final: 0.8276 (pt) REVERT: X 68 HIS cc_start: 0.8955 (m-70) cc_final: 0.8192 (m-70) REVERT: Y 9 ARG cc_start: 0.8592 (mtp85) cc_final: 0.7806 (mmt-90) REVERT: Y 15 LYS cc_start: 0.8231 (tptm) cc_final: 0.7966 (ptmm) REVERT: Y 19 HIS cc_start: 0.8142 (t-170) cc_final: 0.7603 (t70) REVERT: Y 26 MET cc_start: 0.8973 (ppp) cc_final: 0.8243 (ppp) REVERT: Y 27 MET cc_start: 0.8934 (ttp) cc_final: 0.8388 (tpp) REVERT: Y 35 TYR cc_start: 0.7605 (m-80) cc_final: 0.7321 (m-80) REVERT: Y 54 GLN cc_start: 0.9211 (tt0) cc_final: 0.8634 (tm-30) REVERT: Y 81 GLN cc_start: 0.8902 (tp40) cc_final: 0.8655 (tm-30) REVERT: Z 16 ARG cc_start: 0.8566 (ptm160) cc_final: 0.8225 (mmm-85) REVERT: Z 17 ARG cc_start: 0.9303 (tmm-80) cc_final: 0.8529 (tmm-80) REVERT: Z 28 LEU cc_start: 0.8084 (tp) cc_final: 0.7719 (tp) REVERT: Z 45 LYS cc_start: 0.9287 (tptt) cc_final: 0.8930 (tptt) REVERT: 8 262 PHE cc_start: 0.9017 (m-10) cc_final: 0.8724 (m-80) REVERT: 8 270 ARG cc_start: 0.3445 (tpt170) cc_final: 0.2898 (tpt90) REVERT: 8 288 GLU cc_start: 0.8770 (pp20) cc_final: 0.8516 (pm20) outliers start: 447 outliers final: 350 residues processed: 1960 average time/residue: 1.3634 time to fit residues: 4581.8259 Evaluate side-chains 2083 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1696 time to evaluate : 6.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 264 LYS Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 83 VAL Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 146 VAL Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 197 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 124 ARG Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain f residue 174 LYS Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 105 LYS Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 72 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 19 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 62 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 98 ARG Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 38 ARG Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 82 MET Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 16 ARG Chi-restraints excluded: chain o residue 19 GLN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 106 LEU Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 24 THR 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 80 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 92 LYS Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 94 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 17 SER Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain u residue 71 ILE Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 49 ASP Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 44 ARG Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 158 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 190 SER Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 189 HIS Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 170 LEU Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 22 ILE Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 46 GLN Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain K residue 68 GLN Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 95 ARG Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 9 ARG Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 75 GLU Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 88 MET Chi-restraints excluded: chain S residue 96 LYS Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 31 LEU Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 39 PHE Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 78 VAL Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain 8 residue 110 ASP Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 275 VAL Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 1020 optimal weight: 10.0000 chunk 119 optimal weight: 30.0000 chunk 603 optimal weight: 10.0000 chunk 772 optimal weight: 10.0000 chunk 598 optimal weight: 20.0000 chunk 891 optimal weight: 20.0000 chunk 591 optimal weight: 10.0000 chunk 1054 optimal weight: 50.0000 chunk 659 optimal weight: 10.0000 chunk 642 optimal weight: 10.0000 chunk 486 optimal weight: 3.9990 overall best weight: 8.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 99 ASN n 13 ASN ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 19 GLN ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN F 35 GLN G 17 HIS ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 52 ASN ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN Y 19 HIS Y 74 HIS ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.4668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.100 166152 Z= 0.414 Angle : 0.797 17.539 248177 Z= 0.403 Chirality : 0.043 0.362 31691 Planarity : 0.006 0.087 13597 Dihedral : 23.658 179.119 82195 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 28.97 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.25 % Favored : 88.59 % Rotamer: Outliers : 9.09 % Allowed : 26.22 % Favored : 64.68 % 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: -2.83 (0.10), residues: 6286 helix: -0.89 (0.11), residues: 1956 sheet: -2.03 (0.15), residues: 1109 loop : -2.48 (0.10), residues: 3221 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP V 72 HIS 0.013 0.002 HIS f 110 PHE 0.041 0.003 PHE e 98 TYR 0.031 0.003 TYR b 82 ARG 0.026 0.001 ARG S 23 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2211 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 474 poor density : 1737 time to evaluate : 6.923 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: b 25 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8613 (mtmm) REVERT: b 59 GLN cc_start: 0.7277 (OUTLIER) cc_final: 0.6852 (mt0) REVERT: b 95 TYR cc_start: 0.8206 (m-80) cc_final: 0.7408 (m-80) REVERT: b 152 GLN cc_start: 0.7484 (mm-40) cc_final: 0.6714 (mm-40) REVERT: b 176 ARG cc_start: 0.7781 (tpt90) cc_final: 0.7500 (tpt90) REVERT: b 202 ARG cc_start: 0.8085 (ttm-80) cc_final: 0.7393 (ttm-80) REVERT: c 174 SER cc_start: 0.8614 (t) cc_final: 0.8321 (p) REVERT: c 176 ASP cc_start: 0.8600 (t0) cc_final: 0.8137 (t0) REVERT: d 19 PHE cc_start: 0.8687 (m-80) cc_final: 0.8296 (m-80) REVERT: d 30 GLN cc_start: 0.9040 (tm-30) cc_final: 0.8750 (tm-30) REVERT: d 62 GLN cc_start: 0.9137 (tt0) cc_final: 0.8814 (tt0) REVERT: d 80 SER cc_start: 0.9314 (OUTLIER) cc_final: 0.8934 (p) REVERT: d 97 ASN cc_start: 0.8592 (OUTLIER) cc_final: 0.8322 (m-40) REVERT: d 145 ASP cc_start: 0.8645 (t70) cc_final: 0.8355 (t0) REVERT: d 149 ILE cc_start: 0.6732 (OUTLIER) cc_final: 0.6191 (tp) REVERT: d 152 GLU cc_start: 0.6749 (tm-30) cc_final: 0.6300 (tm-30) REVERT: d 155 GLU cc_start: 0.8435 (mt-10) cc_final: 0.8141 (mp0) REVERT: d 159 LEU cc_start: 0.9395 (mm) cc_final: 0.8842 (tp) REVERT: d 187 VAL cc_start: 0.9118 (OUTLIER) cc_final: 0.8748 (m) REVERT: d 188 MET cc_start: 0.8179 (mmm) cc_final: 0.7953 (mmm) REVERT: d 191 ASP cc_start: 0.8937 (t70) cc_final: 0.8558 (t70) REVERT: d 197 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.7811 (mm-30) REVERT: e 16 MET cc_start: 0.9078 (ptt) cc_final: 0.8793 (ptt) REVERT: e 25 MET cc_start: 0.8857 (mmm) cc_final: 0.8212 (mtp) REVERT: e 46 LYS cc_start: 0.9233 (mptt) cc_final: 0.8942 (mmtm) REVERT: e 93 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7490 (tm-30) REVERT: e 97 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8059 (mm-30) REVERT: e 127 TYR cc_start: 0.7915 (t80) cc_final: 0.7599 (t80) REVERT: f 73 SER cc_start: 0.9249 (OUTLIER) cc_final: 0.8959 (t) REVERT: f 87 GLN cc_start: 0.7790 (tm-30) cc_final: 0.6961 (tm-30) REVERT: f 89 VAL cc_start: 0.8580 (OUTLIER) cc_final: 0.8058 (p) REVERT: f 100 ASN cc_start: 0.8325 (p0) cc_final: 0.7847 (p0) REVERT: f 123 GLU cc_start: 0.7742 (mp0) cc_final: 0.7459 (mp0) REVERT: f 154 GLU cc_start: 0.8815 (tp30) cc_final: 0.8334 (tp30) REVERT: g 2 GLN cc_start: 0.8464 (OUTLIER) cc_final: 0.8074 (pp30) REVERT: g 42 LYS cc_start: 0.9663 (pttm) cc_final: 0.9262 (ptpp) REVERT: g 43 ASN cc_start: 0.9194 (t0) cc_final: 0.8886 (t0) REVERT: g 46 PHE cc_start: 0.9366 (m-80) cc_final: 0.9077 (m-80) REVERT: h 1 MET cc_start: 0.5823 (tpt) cc_final: 0.5588 (tpt) REVERT: h 40 GLU cc_start: 0.6101 (OUTLIER) cc_final: 0.3931 (tm-30) REVERT: h 86 MET cc_start: 0.7678 (tpt) cc_final: 0.7152 (tpp) REVERT: h 105 LYS cc_start: 0.8215 (OUTLIER) cc_final: 0.7938 (pptt) REVERT: i 137 LEU cc_start: 0.8884 (mp) cc_final: 0.7983 (tt) REVERT: j 53 TYR cc_start: 0.8437 (m-80) cc_final: 0.7694 (m-10) REVERT: j 111 LYS cc_start: 0.8259 (OUTLIER) cc_final: 0.8022 (mmtm) REVERT: j 114 LEU cc_start: 0.9057 (tp) cc_final: 0.8805 (tp) REVERT: j 121 LYS cc_start: 0.8319 (OUTLIER) cc_final: 0.7325 (mmmm) REVERT: j 129 GLU cc_start: 0.8208 (tp30) cc_final: 0.7952 (tp30) REVERT: j 131 ASN cc_start: 0.8193 (p0) cc_final: 0.7766 (p0) REVERT: k 1 MET cc_start: 0.8006 (mmt) cc_final: 0.7684 (mmm) REVERT: k 56 ASP cc_start: 0.8263 (m-30) cc_final: 0.8015 (m-30) REVERT: k 98 ARG cc_start: 0.8280 (OUTLIER) cc_final: 0.7119 (ttm170) REVERT: l 111 ILE cc_start: 0.8731 (tp) cc_final: 0.8435 (tp) REVERT: l 144 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7545 (mm-30) REVERT: m 106 ASP cc_start: 0.8637 (OUTLIER) cc_final: 0.8407 (m-30) REVERT: n 35 LYS cc_start: 0.8046 (tttm) cc_final: 0.7305 (ttpp) REVERT: n 107 ASN cc_start: 0.9336 (t0) cc_final: 0.9092 (t0) REVERT: o 19 GLN cc_start: 0.9148 (OUTLIER) cc_final: 0.8916 (pt0) REVERT: o 36 TYR cc_start: 0.8202 (m-80) cc_final: 0.7615 (m-80) REVERT: o 76 LYS cc_start: 0.9156 (ptpp) cc_final: 0.8706 (ptpp) REVERT: o 80 GLU cc_start: 0.9224 (mm-30) cc_final: 0.8719 (pp20) REVERT: o 98 GLN cc_start: 0.8971 (tt0) cc_final: 0.8696 (pt0) REVERT: o 104 GLN cc_start: 0.8973 (tt0) cc_final: 0.8551 (tm-30) REVERT: p 9 GLN cc_start: 0.8683 (tm-30) cc_final: 0.8278 (tm-30) REVERT: p 40 GLN cc_start: 0.8888 (tt0) cc_final: 0.8290 (tt0) REVERT: p 75 THR cc_start: 0.9358 (m) cc_final: 0.9122 (p) REVERT: p 93 LYS cc_start: 0.8847 (mttt) cc_final: 0.8626 (mttt) REVERT: p 110 LYS cc_start: 0.8658 (tptp) cc_final: 0.8251 (tppt) REVERT: q 70 GLN cc_start: 0.9087 (tt0) cc_final: 0.8677 (tm-30) REVERT: q 96 ASP cc_start: 0.8770 (t70) cc_final: 0.7844 (t0) REVERT: r 13 ARG cc_start: 0.8442 (tmm-80) cc_final: 0.7963 (tmm-80) REVERT: r 21 ARG cc_start: 0.8683 (mtp180) cc_final: 0.8243 (mtp85) REVERT: r 43 ASN cc_start: 0.8333 (m-40) cc_final: 0.7643 (p0) REVERT: r 78 ARG cc_start: 0.8923 (tpp80) cc_final: 0.7828 (tpp80) REVERT: r 87 GLN cc_start: 0.8491 (tm-30) cc_final: 0.8104 (tm-30) REVERT: s 62 ASP cc_start: 0.8751 (OUTLIER) cc_final: 0.8325 (t0) REVERT: s 83 LYS cc_start: 0.9255 (mtmm) cc_final: 0.8906 (mtpp) REVERT: s 90 LYS cc_start: 0.8820 (mttp) cc_final: 0.8303 (mtmt) REVERT: t 9 LYS cc_start: 0.8594 (mmtm) cc_final: 0.7650 (pttm) REVERT: t 51 PHE cc_start: 0.7843 (OUTLIER) cc_final: 0.7253 (m-10) REVERT: t 56 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7333 (mp0) REVERT: u 32 LYS cc_start: 0.8414 (mmmt) cc_final: 0.8121 (mmmt) REVERT: u 60 LYS cc_start: 0.9320 (mmmt) cc_final: 0.8972 (mmmm) REVERT: v 7 GLU cc_start: 0.8281 (tp30) cc_final: 0.7862 (tp30) REVERT: v 55 GLU cc_start: 0.9032 (OUTLIER) cc_final: 0.8726 (pm20) REVERT: v 78 GLN cc_start: 0.7990 (mt0) cc_final: 0.7624 (mt0) REVERT: w 15 LYS cc_start: 0.8889 (mmtm) cc_final: 0.8420 (mmmt) REVERT: w 64 LYS cc_start: 0.8923 (tptt) cc_final: 0.8549 (mmmm) REVERT: w 67 VAL cc_start: 0.8568 (OUTLIER) cc_final: 0.8090 (p) REVERT: w 68 LYS cc_start: 0.9327 (ptpt) cc_final: 0.8977 (pttt) REVERT: w 79 GLU cc_start: 0.5695 (mp0) cc_final: 0.4855 (mp0) REVERT: x 5 GLN cc_start: 0.8772 (mm110) cc_final: 0.8419 (mt0) REVERT: x 29 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8824 (mm) REVERT: x 60 LYS cc_start: 0.8481 (tptt) cc_final: 0.8264 (tttm) REVERT: x 76 LYS cc_start: 0.7946 (tttt) cc_final: 0.7318 (mppt) REVERT: y 21 LEU cc_start: 0.9149 (mm) cc_final: 0.8837 (mm) REVERT: y 28 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9269 (pp) REVERT: y 42 LEU cc_start: 0.9358 (mm) cc_final: 0.9021 (tp) REVERT: y 44 LYS cc_start: 0.9597 (tttp) cc_final: 0.9056 (tptp) REVERT: z 18 LYS cc_start: 0.8767 (mmmt) cc_final: 0.8563 (mmmt) REVERT: z 38 GLU cc_start: 0.7508 (pp20) cc_final: 0.7195 (pp20) REVERT: z 39 ASP cc_start: 0.8724 (t0) cc_final: 0.8448 (t0) REVERT: B 35 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7573 (mp0) REVERT: C 6 GLU cc_start: 0.8535 (tm-30) cc_final: 0.8267 (tm-30) REVERT: C 34 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.6940 (pp20) REVERT: C 45 HIS cc_start: 0.6539 (OUTLIER) cc_final: 0.5572 (m170) REVERT: D 25 LYS cc_start: 0.8572 (tppt) cc_final: 0.7640 (tppt) REVERT: D 29 GLN cc_start: 0.8146 (mp10) cc_final: 0.7919 (mp10) REVERT: F 34 LYS cc_start: 0.7706 (ttmt) cc_final: 0.7006 (tptt) REVERT: G 90 PHE cc_start: 0.8414 (p90) cc_final: 0.8052 (p90) REVERT: G 99 MET cc_start: 0.7579 (pmm) cc_final: 0.6866 (pmm) REVERT: G 112 ARG cc_start: 0.9490 (tpt90) cc_final: 0.9227 (tpt-90) REVERT: G 151 LYS cc_start: 0.9128 (pttm) cc_final: 0.8670 (tptm) REVERT: G 211 LEU cc_start: 0.8693 (mm) cc_final: 0.8431 (mm) REVERT: H 84 GLU cc_start: 0.9335 (mm-30) cc_final: 0.8903 (mm-30) REVERT: H 146 LYS cc_start: 0.8262 (pttp) cc_final: 0.8042 (pttm) REVERT: I 53 GLN cc_start: 0.9156 (mt0) cc_final: 0.8713 (mp10) REVERT: I 68 GLU cc_start: 0.7537 (tm-30) cc_final: 0.6883 (tm-30) REVERT: I 70 GLN cc_start: 0.8550 (tt0) cc_final: 0.8045 (tp40) REVERT: I 71 PHE cc_start: 0.9251 (t80) cc_final: 0.8910 (t80) REVERT: I 72 ARG cc_start: 0.9071 (ttp80) cc_final: 0.8536 (mtm110) REVERT: I 90 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8309 (mp) REVERT: I 94 GLU cc_start: 0.7699 (OUTLIER) cc_final: 0.6837 (tp30) REVERT: I 96 ARG cc_start: 0.8799 (mtp85) cc_final: 0.8512 (ttm110) REVERT: I 99 ASN cc_start: 0.7920 (t0) cc_final: 0.7365 (t0) REVERT: I 102 TYR cc_start: 0.9114 (t80) cc_final: 0.8476 (t80) REVERT: I 120 LYS cc_start: 0.7597 (mttt) cc_final: 0.6617 (mttt) REVERT: I 186 GLU cc_start: 0.8891 (tp30) cc_final: 0.8573 (pm20) REVERT: I 203 TYR cc_start: 0.9161 (m-80) cc_final: 0.8142 (m-80) REVERT: J 96 GLN cc_start: 0.8888 (tp40) cc_final: 0.8384 (tp40) REVERT: J 111 ARG cc_start: 0.8410 (mmm-85) cc_final: 0.8102 (mmm-85) REVERT: J 121 ASN cc_start: 0.6882 (m-40) cc_final: 0.6173 (p0) REVERT: J 145 ASN cc_start: 0.8392 (m110) cc_final: 0.8059 (m110) REVERT: K 14 GLN cc_start: 0.8506 (mp10) cc_final: 0.7190 (tp40) REVERT: K 23 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.8575 (mm-30) REVERT: K 56 LYS cc_start: 0.8141 (tppt) cc_final: 0.7924 (tppt) REVERT: K 88 MET cc_start: 0.8705 (tmm) cc_final: 0.8122 (tmm) REVERT: L 17 PHE cc_start: 0.8149 (OUTLIER) cc_final: 0.7916 (p90) REVERT: L 67 ASN cc_start: 0.8771 (m110) cc_final: 0.8007 (m110) REVERT: L 95 ARG cc_start: 0.7772 (OUTLIER) cc_final: 0.6968 (ptp-170) REVERT: L 102 TRP cc_start: 0.9168 (m-10) cc_final: 0.8964 (m-90) REVERT: L 115 MET cc_start: 0.8362 (mtp) cc_final: 0.7973 (mpp) REVERT: M 4 ASP cc_start: 0.8468 (t0) cc_final: 0.8116 (t0) REVERT: M 9 MET cc_start: 0.8259 (tmm) cc_final: 0.7943 (tmt) REVERT: M 15 ASN cc_start: 0.7841 (t0) cc_final: 0.7514 (t0) REVERT: M 47 ASP cc_start: 0.8863 (t0) cc_final: 0.8603 (t0) REVERT: M 59 GLU cc_start: 0.8780 (tm-30) cc_final: 0.8553 (tm-30) REVERT: M 75 GLN cc_start: 0.5011 (mp-120) cc_final: 0.4767 (mp-120) REVERT: M 79 ARG cc_start: 0.7690 (ptm-80) cc_final: 0.7335 (ptm-80) REVERT: M 110 MET cc_start: 0.8605 (ptp) cc_final: 0.8134 (ptp) REVERT: N 34 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8602 (mm) REVERT: N 49 GLN cc_start: 0.9269 (OUTLIER) cc_final: 0.8891 (pt0) REVERT: N 74 GLN cc_start: 0.8719 (mt0) cc_final: 0.8242 (mm110) REVERT: N 79 ARG cc_start: 0.9310 (ttp80) cc_final: 0.8905 (mtp-110) REVERT: N 89 TYR cc_start: 0.8187 (m-80) cc_final: 0.7966 (m-80) REVERT: O 9 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7781 (ttt180) REVERT: P 26 PHE cc_start: 0.8708 (m-80) cc_final: 0.8384 (m-10) REVERT: P 79 LYS cc_start: 0.9318 (mmmt) cc_final: 0.9021 (mmmt) REVERT: P 86 LYS cc_start: 0.8407 (ttpt) cc_final: 0.8179 (ptpt) REVERT: P 105 ARG cc_start: 0.8176 (mmp80) cc_final: 0.7906 (mmp80) REVERT: Q 9 LYS cc_start: 0.9215 (ttpp) cc_final: 0.8919 (tppt) REVERT: Q 32 VAL cc_start: 0.7529 (OUTLIER) cc_final: 0.7263 (m) REVERT: Q 113 ARG cc_start: 0.8580 (OUTLIER) cc_final: 0.8268 (ptt90) REVERT: R 10 ASP cc_start: 0.8067 (t70) cc_final: 0.7850 (t0) REVERT: R 58 GLU cc_start: 0.9027 (tt0) cc_final: 0.8574 (pt0) REVERT: R 77 LYS cc_start: 0.9308 (tttm) cc_final: 0.8888 (tptt) REVERT: R 80 MET cc_start: 0.7433 (mtm) cc_final: 0.6514 (mtm) REVERT: R 100 ARG cc_start: 0.8295 (ptm160) cc_final: 0.7877 (ptp-110) REVERT: R 109 LYS cc_start: 0.8978 (tppt) cc_final: 0.8742 (mmmm) REVERT: T 20 ASP cc_start: 0.7473 (t0) cc_final: 0.6436 (m-30) REVERT: T 34 GLN cc_start: 0.8842 (tp40) cc_final: 0.8435 (tp40) REVERT: T 67 ASP cc_start: 0.8335 (m-30) cc_final: 0.8018 (m-30) REVERT: T 68 TYR cc_start: 0.8707 (t80) cc_final: 0.8246 (t80) REVERT: T 71 ARG cc_start: 0.8300 (mtm180) cc_final: 0.8072 (mtm180) REVERT: U 1 MET cc_start: 0.7753 (tpt) cc_final: 0.7474 (tpt) REVERT: U 16 PHE cc_start: 0.8235 (t80) cc_final: 0.7476 (t80) REVERT: U 39 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.7295 (t80) REVERT: U 51 ARG cc_start: 0.7508 (ttp80) cc_final: 0.7179 (ttm170) REVERT: V 44 HIS cc_start: 0.8468 (m170) cc_final: 0.8082 (m-70) REVERT: V 76 ARG cc_start: 0.8666 (ptt90) cc_final: 0.8393 (ptt90) REVERT: W 31 TYR cc_start: 0.8155 (m-80) cc_final: 0.7848 (m-80) REVERT: W 47 ARG cc_start: 0.7811 (mmp80) cc_final: 0.7377 (mtp85) REVERT: X 68 HIS cc_start: 0.8936 (m-70) cc_final: 0.8148 (m-70) REVERT: Y 9 ARG cc_start: 0.8604 (mtp85) cc_final: 0.7918 (mmt-90) REVERT: Y 15 LYS cc_start: 0.8275 (tptm) cc_final: 0.8009 (ptmm) REVERT: Y 23 ARG cc_start: 0.8711 (mmt180) cc_final: 0.8420 (mpt180) REVERT: Y 26 MET cc_start: 0.8979 (ppp) cc_final: 0.8335 (ppp) REVERT: Y 27 MET cc_start: 0.8945 (ttp) cc_final: 0.8399 (tpp) REVERT: Y 35 TYR cc_start: 0.7717 (m-80) cc_final: 0.7388 (m-80) REVERT: Y 54 GLN cc_start: 0.9220 (tt0) cc_final: 0.8642 (tm-30) REVERT: Y 81 GLN cc_start: 0.8927 (tp40) cc_final: 0.8699 (tm-30) REVERT: Z 28 LEU cc_start: 0.7955 (tp) cc_final: 0.7557 (tp) REVERT: Z 45 LYS cc_start: 0.9297 (tptt) cc_final: 0.8943 (tptt) REVERT: a 27 ILE cc_start: 0.4692 (mm) cc_final: 0.4167 (mp) REVERT: 8 262 PHE cc_start: 0.9086 (m-10) cc_final: 0.8803 (m-80) REVERT: 8 270 ARG cc_start: 0.3534 (tpt170) cc_final: 0.2991 (tpt90) outliers start: 474 outliers final: 370 residues processed: 1960 average time/residue: 1.4930 time to fit residues: 5068.6457 Evaluate side-chains 2079 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 1672 time to evaluate : 7.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 172 THR Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 264 LYS Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 26 VAL Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 107 VAL Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 189 VAL Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 48 THR Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 187 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain d residue 197 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 124 ARG Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 149 ARG Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain f residue 174 LYS Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 41 LYS Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain h residue 40 GLU Chi-restraints excluded: chain h residue 43 LYS Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 105 LYS Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 72 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 21 THR Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain j residue 111 LYS Chi-restraints excluded: chain j residue 121 LYS Chi-restraints excluded: chain j residue 142 ILE Chi-restraints excluded: chain k residue 9 ASN Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 84 CYS Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 98 ARG Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 38 ARG Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 82 MET Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 44 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 4 LYS Chi-restraints excluded: chain o residue 16 ARG Chi-restraints excluded: chain o residue 19 GLN Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 33 ARG Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 10 GLU Chi-restraints excluded: chain p residue 24 THR Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 10 LYS Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 94 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 106 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 17 SER Chi-restraints excluded: chain t residue 18 GLU Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 28 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain w residue 71 LYS Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 37 LEU Chi-restraints excluded: chain y residue 49 ASP Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 44 ARG Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 40 HIS Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain B residue 54 ILE Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 5 THR Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 54 LEU Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 115 ASP Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 158 ASP Chi-restraints excluded: chain G residue 190 SER Chi-restraints excluded: chain G residue 212 TYR Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 189 HIS Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 49 ASP Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 101 VAL Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 80 PHE Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 95 ARG Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain L residue 143 MET Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 9 ARG Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 110 THR Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 42 LYS Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 75 GLU Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 96 LYS Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 4 ILE Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 39 PHE Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 56 HIS Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 59 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 29 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 110 ASP Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 275 VAL Chi-restraints excluded: chain 8 residue 282 ILE Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 652 optimal weight: 10.0000 chunk 421 optimal weight: 5.9990 chunk 629 optimal weight: 20.0000 chunk 317 optimal weight: 3.9990 chunk 207 optimal weight: 1.9990 chunk 204 optimal weight: 0.8980 chunk 670 optimal weight: 10.0000 chunk 718 optimal weight: 20.0000 chunk 521 optimal weight: 3.9990 chunk 98 optimal weight: 5.9990 chunk 828 optimal weight: 7.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** s 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 27 ASN y 31 GLN C 45 HIS ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 17 HIS ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 52 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 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 GLN ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 HIS T 36 ASN T 45 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 49 ASN Y 19 HIS Y 47 GLN Y 74 HIS ** a 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8220 moved from start: 0.4626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 166152 Z= 0.200 Angle : 0.642 14.841 248177 Z= 0.328 Chirality : 0.036 0.379 31691 Planarity : 0.005 0.061 13597 Dihedral : 23.551 179.660 82192 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 20.42 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.04 % Favored : 90.84 % Rotamer: Outliers : 6.31 % Allowed : 29.33 % Favored : 64.36 % 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: -2.52 (0.10), residues: 6286 helix: -0.62 (0.11), residues: 1969 sheet: -1.90 (0.15), residues: 1114 loop : -2.27 (0.10), residues: 3203 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP I 169 HIS 0.013 0.001 HIS G 167 PHE 0.041 0.002 PHE n 21 TYR 0.046 0.002 TYR W 69 ARG 0.017 0.001 ARG S 23 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2129 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1800 time to evaluate : 6.891 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 25 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8551 (mtmm) REVERT: b 59 GLN cc_start: 0.7208 (OUTLIER) cc_final: 0.6753 (mt0) REVERT: b 152 GLN cc_start: 0.7277 (mm-40) cc_final: 0.6722 (mm-40) REVERT: b 176 ARG cc_start: 0.7796 (tpt90) cc_final: 0.7553 (tpt90) REVERT: b 184 GLU cc_start: 0.8853 (mp0) cc_final: 0.8639 (mp0) REVERT: b 250 GLN cc_start: 0.8593 (tp40) cc_final: 0.8315 (tp40) REVERT: c 12 THR cc_start: 0.9078 (OUTLIER) cc_final: 0.8479 (m) REVERT: c 176 ASP cc_start: 0.8559 (t0) cc_final: 0.8191 (t0) REVERT: d 19 PHE cc_start: 0.8638 (m-80) cc_final: 0.8342 (m-80) REVERT: d 30 GLN cc_start: 0.9021 (tm-30) cc_final: 0.8737 (tm-30) REVERT: d 62 GLN cc_start: 0.9038 (tt0) cc_final: 0.8668 (tt0) REVERT: d 97 ASN cc_start: 0.8069 (OUTLIER) cc_final: 0.7805 (m-40) REVERT: d 111 GLU cc_start: 0.8779 (tp30) cc_final: 0.8567 (tp30) REVERT: d 145 ASP cc_start: 0.8620 (t70) cc_final: 0.8259 (t0) REVERT: d 149 ILE cc_start: 0.6527 (OUTLIER) cc_final: 0.6001 (tp) REVERT: d 152 GLU cc_start: 0.6802 (tm-30) cc_final: 0.6418 (tm-30) REVERT: d 159 LEU cc_start: 0.9318 (mm) cc_final: 0.8748 (tp) REVERT: d 188 MET cc_start: 0.8237 (mmm) cc_final: 0.7932 (mmm) REVERT: d 191 ASP cc_start: 0.8817 (t70) cc_final: 0.8399 (t70) REVERT: d 199 MET cc_start: 0.8467 (ppp) cc_final: 0.8211 (ppp) REVERT: e 16 MET cc_start: 0.9029 (ptt) cc_final: 0.8733 (ptt) REVERT: e 25 MET cc_start: 0.8532 (mmm) cc_final: 0.8151 (mtp) REVERT: e 46 LYS cc_start: 0.9212 (mptt) cc_final: 0.8907 (mmtm) REVERT: e 93 GLU cc_start: 0.8359 (mm-30) cc_final: 0.7462 (tm-30) REVERT: e 97 GLU cc_start: 0.8617 (mm-30) cc_final: 0.7969 (mm-30) REVERT: e 127 TYR cc_start: 0.7663 (t80) cc_final: 0.7414 (t80) REVERT: e 162 ASP cc_start: 0.7720 (OUTLIER) cc_final: 0.7284 (m-30) REVERT: f 87 GLN cc_start: 0.7689 (tm-30) cc_final: 0.6831 (tm-30) REVERT: f 89 VAL cc_start: 0.8379 (OUTLIER) cc_final: 0.7930 (p) REVERT: f 100 ASN cc_start: 0.8083 (p0) cc_final: 0.7670 (p0) REVERT: f 123 GLU cc_start: 0.7840 (mp0) cc_final: 0.7598 (mp0) REVERT: f 154 GLU cc_start: 0.8783 (tp30) cc_final: 0.8361 (tp30) REVERT: f 174 LYS cc_start: 0.7196 (OUTLIER) cc_final: 0.6625 (tptt) REVERT: g 2 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.8204 (pp30) REVERT: g 17 ASP cc_start: 0.8276 (m-30) cc_final: 0.8016 (m-30) REVERT: g 42 LYS cc_start: 0.9629 (pttm) cc_final: 0.9214 (ptpp) REVERT: g 46 PHE cc_start: 0.9370 (m-80) cc_final: 0.9080 (m-80) REVERT: g 141 LYS cc_start: 0.6936 (ptmm) cc_final: 0.6441 (tmtt) REVERT: h 40 GLU cc_start: 0.6185 (OUTLIER) cc_final: 0.4339 (tm-30) REVERT: h 86 MET cc_start: 0.7531 (OUTLIER) cc_final: 0.6973 (tpp) REVERT: h 99 PHE cc_start: 0.8297 (m-10) cc_final: 0.8077 (m-10) REVERT: h 105 LYS cc_start: 0.8152 (OUTLIER) cc_final: 0.7894 (pptt) REVERT: i 137 LEU cc_start: 0.8875 (mp) cc_final: 0.7932 (tt) REVERT: j 76 HIS cc_start: 0.8586 (p-80) cc_final: 0.8247 (p-80) REVERT: j 102 GLU cc_start: 0.8040 (tt0) cc_final: 0.7511 (tt0) REVERT: j 108 MET cc_start: 0.8314 (mtt) cc_final: 0.8051 (mmt) REVERT: j 114 LEU cc_start: 0.8863 (tp) cc_final: 0.8629 (tp) REVERT: j 129 GLU cc_start: 0.8088 (tp30) cc_final: 0.7791 (tp30) REVERT: j 131 ASN cc_start: 0.7946 (p0) cc_final: 0.7573 (p0) REVERT: k 59 LYS cc_start: 0.8319 (OUTLIER) cc_final: 0.7947 (mtmt) REVERT: k 64 ARG cc_start: 0.8378 (mtm-85) cc_final: 0.7970 (mtm-85) REVERT: k 98 ARG cc_start: 0.8247 (OUTLIER) cc_final: 0.7073 (ttm170) REVERT: k 105 ARG cc_start: 0.8608 (mmm160) cc_final: 0.8346 (mmm160) REVERT: l 111 ILE cc_start: 0.8681 (tp) cc_final: 0.8449 (tp) REVERT: l 121 THR cc_start: 0.8714 (m) cc_final: 0.8260 (p) REVERT: l 144 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7445 (mm-30) REVERT: m 53 MET cc_start: 0.7821 (OUTLIER) cc_final: 0.7415 (mtm) REVERT: m 132 THR cc_start: 0.8611 (p) cc_final: 0.8110 (t) REVERT: n 8 ARG cc_start: 0.7938 (mmm-85) cc_final: 0.7647 (mtp-110) REVERT: n 35 LYS cc_start: 0.7956 (tttm) cc_final: 0.7097 (ttpp) REVERT: n 40 LYS cc_start: 0.9432 (mttt) cc_final: 0.9203 (mttm) REVERT: n 43 GLU cc_start: 0.8570 (OUTLIER) cc_final: 0.8325 (pp20) REVERT: o 36 TYR cc_start: 0.8259 (m-80) cc_final: 0.7647 (m-80) REVERT: o 76 LYS cc_start: 0.9207 (ptpp) cc_final: 0.8764 (ptpp) REVERT: o 80 GLU cc_start: 0.9214 (mm-30) cc_final: 0.8644 (pp20) REVERT: o 98 GLN cc_start: 0.8711 (tt0) cc_final: 0.8470 (pt0) REVERT: p 9 GLN cc_start: 0.8512 (tm-30) cc_final: 0.7864 (tm-30) REVERT: p 75 THR cc_start: 0.9329 (m) cc_final: 0.9104 (p) REVERT: p 110 LYS cc_start: 0.8622 (tptp) cc_final: 0.8383 (tppt) REVERT: q 47 ARG cc_start: 0.8376 (ttp80) cc_final: 0.7824 (ttp-110) REVERT: q 49 ARG cc_start: 0.8811 (mtm-85) cc_final: 0.8255 (mtm110) REVERT: q 51 GLN cc_start: 0.8425 (mt0) cc_final: 0.8224 (mt0) REVERT: q 70 GLN cc_start: 0.8986 (tt0) cc_final: 0.8573 (tm-30) REVERT: q 92 LYS cc_start: 0.9182 (tttp) cc_final: 0.8863 (ttpt) REVERT: q 96 ASP cc_start: 0.8720 (t70) cc_final: 0.8368 (t70) REVERT: r 21 ARG cc_start: 0.8854 (mtp180) cc_final: 0.8504 (mtp180) REVERT: r 43 ASN cc_start: 0.8432 (m-40) cc_final: 0.7847 (p0) REVERT: r 78 ARG cc_start: 0.8707 (tpp80) cc_final: 0.7481 (tpp80) REVERT: r 87 GLN cc_start: 0.8439 (tm-30) cc_final: 0.8093 (tm-30) REVERT: s 15 GLN cc_start: 0.8526 (OUTLIER) cc_final: 0.8180 (tt0) REVERT: s 62 ASP cc_start: 0.8794 (OUTLIER) cc_final: 0.8421 (t0) REVERT: s 83 LYS cc_start: 0.9269 (mtmm) cc_final: 0.8906 (mtpp) REVERT: s 90 LYS cc_start: 0.8499 (mttp) cc_final: 0.7980 (mtmt) REVERT: t 9 LYS cc_start: 0.8414 (mmtm) cc_final: 0.7662 (pttm) REVERT: t 51 PHE cc_start: 0.7832 (OUTLIER) cc_final: 0.7225 (m-10) REVERT: t 56 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7400 (mp0) REVERT: u 3 LYS cc_start: 0.8992 (mttt) cc_final: 0.8332 (mttt) REVERT: u 23 LYS cc_start: 0.8612 (tptt) cc_final: 0.8092 (tptt) REVERT: u 32 LYS cc_start: 0.8343 (mmmt) cc_final: 0.7773 (mmmt) REVERT: u 36 GLU cc_start: 0.9141 (pm20) cc_final: 0.8940 (pm20) REVERT: u 45 GLN cc_start: 0.7988 (tm-30) cc_final: 0.7535 (tm-30) REVERT: u 60 LYS cc_start: 0.9373 (mmmt) cc_final: 0.9059 (mmmm) REVERT: v 7 GLU cc_start: 0.8127 (tp30) cc_final: 0.7876 (tp30) REVERT: v 11 GLU cc_start: 0.8064 (mt-10) cc_final: 0.7610 (tm-30) REVERT: v 55 GLU cc_start: 0.8946 (OUTLIER) cc_final: 0.8449 (pm20) REVERT: w 15 LYS cc_start: 0.8840 (mmtm) cc_final: 0.8362 (mmmt) REVERT: w 64 LYS cc_start: 0.8819 (tptt) cc_final: 0.8491 (mmmm) REVERT: x 5 GLN cc_start: 0.8698 (mm110) cc_final: 0.8372 (mt0) REVERT: x 29 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8589 (mm) REVERT: x 76 LYS cc_start: 0.7956 (tttt) cc_final: 0.7383 (mppt) REVERT: y 21 LEU cc_start: 0.9000 (mm) cc_final: 0.8761 (mm) REVERT: y 28 LEU cc_start: 0.9407 (OUTLIER) cc_final: 0.9169 (pp) REVERT: y 42 LEU cc_start: 0.9245 (mm) cc_final: 0.8935 (tp) REVERT: y 44 LYS cc_start: 0.9576 (tttp) cc_final: 0.9019 (tptp) REVERT: z 2 LYS cc_start: 0.7381 (OUTLIER) cc_final: 0.7156 (tmtt) REVERT: z 18 LYS cc_start: 0.8791 (mmmt) cc_final: 0.8576 (mmmt) REVERT: z 20 LYS cc_start: 0.9233 (mmmm) cc_final: 0.8937 (mmmm) REVERT: z 38 GLU cc_start: 0.7472 (pp20) cc_final: 0.7156 (pp20) REVERT: B 35 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7253 (mp0) REVERT: C 34 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.6750 (pp20) REVERT: C 39 ASP cc_start: 0.8493 (t0) cc_final: 0.7220 (p0) REVERT: C 45 HIS cc_start: 0.6592 (OUTLIER) cc_final: 0.5449 (m-70) REVERT: D 25 LYS cc_start: 0.8531 (tppt) cc_final: 0.7654 (tppt) REVERT: D 26 ASN cc_start: 0.7943 (p0) cc_final: 0.7555 (p0) REVERT: F 34 LYS cc_start: 0.7506 (ttmt) cc_final: 0.6907 (tptt) REVERT: G 90 PHE cc_start: 0.8317 (p90) cc_final: 0.8020 (p90) REVERT: G 99 MET cc_start: 0.7491 (pmm) cc_final: 0.6803 (pmm) REVERT: G 151 LYS cc_start: 0.9140 (pttm) cc_final: 0.8751 (tptp) REVERT: G 211 LEU cc_start: 0.8689 (mm) cc_final: 0.8439 (mm) REVERT: H 84 GLU cc_start: 0.9293 (mm-30) cc_final: 0.8845 (mm-30) REVERT: H 146 LYS cc_start: 0.8198 (pttp) cc_final: 0.7960 (pttm) REVERT: H 168 ARG cc_start: 0.7160 (ppt170) cc_final: 0.6671 (tmt170) REVERT: I 53 GLN cc_start: 0.9162 (mt0) cc_final: 0.8694 (mp10) REVERT: I 68 GLU cc_start: 0.7496 (tm-30) cc_final: 0.6784 (tm-30) REVERT: I 70 GLN cc_start: 0.8452 (tt0) cc_final: 0.8031 (tp40) REVERT: I 71 PHE cc_start: 0.9237 (t80) cc_final: 0.8908 (t80) REVERT: I 72 ARG cc_start: 0.9101 (ttp80) cc_final: 0.8257 (ttp-110) REVERT: I 94 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7057 (tp30) REVERT: I 96 ARG cc_start: 0.8703 (mtp85) cc_final: 0.8492 (ttm110) REVERT: I 99 ASN cc_start: 0.7909 (t0) cc_final: 0.7390 (t0) REVERT: I 102 TYR cc_start: 0.8999 (t80) cc_final: 0.8470 (t80) REVERT: I 123 MET cc_start: 0.5028 (mpp) cc_final: 0.4739 (mpp) REVERT: I 203 TYR cc_start: 0.9185 (m-80) cc_final: 0.7988 (m-80) REVERT: J 96 GLN cc_start: 0.8889 (tp40) cc_final: 0.8475 (tp40) REVERT: J 111 ARG cc_start: 0.8390 (mmm-85) cc_final: 0.7982 (mmm-85) REVERT: J 121 ASN cc_start: 0.6536 (m-40) cc_final: 0.6161 (p0) REVERT: J 145 ASN cc_start: 0.8473 (m110) cc_final: 0.8093 (m110) REVERT: K 9 MET cc_start: 0.8706 (mtm) cc_final: 0.8456 (mtt) REVERT: K 14 GLN cc_start: 0.8453 (mp10) cc_final: 0.7075 (tp40) REVERT: K 23 GLU cc_start: 0.9121 (OUTLIER) cc_final: 0.8783 (mp0) REVERT: K 88 MET cc_start: 0.8587 (tmm) cc_final: 0.8037 (tmm) REVERT: L 95 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.6984 (ptp-170) REVERT: L 100 MET cc_start: 0.8584 (mtp) cc_final: 0.8308 (ptp) REVERT: L 115 MET cc_start: 0.8284 (mtp) cc_final: 0.7880 (mpp) REVERT: L 132 THR cc_start: 0.9348 (m) cc_final: 0.9107 (p) REVERT: M 4 ASP cc_start: 0.8432 (t0) cc_final: 0.8041 (t0) REVERT: M 9 MET cc_start: 0.8179 (tmm) cc_final: 0.7839 (tmm) REVERT: M 14 ARG cc_start: 0.8751 (ttp-110) cc_final: 0.8539 (ptm160) REVERT: M 47 ASP cc_start: 0.8744 (t0) cc_final: 0.8534 (t0) REVERT: M 48 PHE cc_start: 0.8473 (p90) cc_final: 0.8057 (p90) REVERT: M 79 ARG cc_start: 0.8105 (ptm-80) cc_final: 0.7820 (ptm-80) REVERT: N 34 LEU cc_start: 0.9082 (tt) cc_final: 0.8785 (mm) REVERT: N 49 GLN cc_start: 0.9168 (OUTLIER) cc_final: 0.8828 (pt0) REVERT: N 74 GLN cc_start: 0.8644 (mt0) cc_final: 0.8297 (mm110) REVERT: N 79 ARG cc_start: 0.9264 (ttp80) cc_final: 0.8853 (mtp-110) REVERT: N 89 TYR cc_start: 0.8224 (m-80) cc_final: 0.7970 (m-80) REVERT: O 9 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7629 (ttt180) REVERT: P 23 HIS cc_start: 0.8884 (t70) cc_final: 0.8550 (t-90) REVERT: P 79 LYS cc_start: 0.9295 (mmmt) cc_final: 0.9039 (mmmt) REVERT: P 86 LYS cc_start: 0.8474 (ttpt) cc_final: 0.8210 (ptpt) REVERT: Q 5 GLN cc_start: 0.8886 (mt0) cc_final: 0.8592 (mt0) REVERT: Q 9 LYS cc_start: 0.9155 (ttpp) cc_final: 0.8854 (tppt) REVERT: Q 32 VAL cc_start: 0.7536 (OUTLIER) cc_final: 0.7246 (m) REVERT: Q 53 ARG cc_start: 0.6987 (mtm110) cc_final: 0.6742 (mtm110) REVERT: Q 113 ARG cc_start: 0.8344 (OUTLIER) cc_final: 0.8043 (ptt90) REVERT: R 10 ASP cc_start: 0.8042 (t70) cc_final: 0.7817 (t0) REVERT: R 58 GLU cc_start: 0.9025 (tt0) cc_final: 0.8551 (pt0) REVERT: R 77 LYS cc_start: 0.9288 (tttm) cc_final: 0.8934 (tptt) REVERT: R 80 MET cc_start: 0.7376 (mtm) cc_final: 0.6518 (mtm) REVERT: R 100 ARG cc_start: 0.7931 (ptm160) cc_final: 0.7600 (ptp-110) REVERT: R 101 THR cc_start: 0.9365 (m) cc_final: 0.8865 (p) REVERT: T 20 ASP cc_start: 0.7332 (t0) cc_final: 0.6273 (m-30) REVERT: T 34 GLN cc_start: 0.8816 (tp40) cc_final: 0.8320 (tp40) REVERT: T 38 LEU cc_start: 0.8895 (mm) cc_final: 0.8602 (mm) REVERT: T 52 ARG cc_start: 0.8598 (ttm170) cc_final: 0.8209 (ttm-80) REVERT: T 66 LEU cc_start: 0.9274 (tp) cc_final: 0.9013 (tp) REVERT: T 67 ASP cc_start: 0.8184 (m-30) cc_final: 0.7904 (m-30) REVERT: T 68 TYR cc_start: 0.8691 (t80) cc_final: 0.8387 (t80) REVERT: T 71 ARG cc_start: 0.8211 (mtm180) cc_final: 0.7989 (mtm180) REVERT: U 5 ARG cc_start: 0.8144 (ptt180) cc_final: 0.7918 (ptp90) REVERT: U 16 PHE cc_start: 0.8195 (t80) cc_final: 0.7489 (t80) REVERT: U 39 PHE cc_start: 0.8455 (OUTLIER) cc_final: 0.7304 (t80) REVERT: U 51 ARG cc_start: 0.7507 (ttp80) cc_final: 0.7100 (ttm170) REVERT: U 53 ASP cc_start: 0.7915 (m-30) cc_final: 0.7490 (m-30) REVERT: V 10 ARG cc_start: 0.8366 (tpp80) cc_final: 0.7893 (tpp80) REVERT: V 15 LYS cc_start: 0.8072 (ttmm) cc_final: 0.7777 (tttt) REVERT: V 37 ILE cc_start: 0.7101 (pt) cc_final: 0.6876 (pt) REVERT: V 44 HIS cc_start: 0.8249 (m170) cc_final: 0.8015 (m-70) REVERT: V 76 ARG cc_start: 0.8703 (ptt90) cc_final: 0.8426 (ptt90) REVERT: W 31 TYR cc_start: 0.8095 (m-80) cc_final: 0.7878 (m-80) REVERT: W 47 ARG cc_start: 0.7572 (mmp80) cc_final: 0.7229 (mtp85) REVERT: W 60 ARG cc_start: 0.8710 (mtt180) cc_final: 0.8403 (mtp85) REVERT: W 67 LEU cc_start: 0.8698 (mm) cc_final: 0.8320 (mm) REVERT: X 35 ARG cc_start: 0.7671 (mtp-110) cc_final: 0.7153 (mtp85) REVERT: X 46 LEU cc_start: 0.8439 (mt) cc_final: 0.8048 (pp) REVERT: X 68 HIS cc_start: 0.8974 (m-70) cc_final: 0.8143 (m-70) REVERT: Y 9 ARG cc_start: 0.8627 (mtp85) cc_final: 0.7962 (mmt-90) REVERT: Y 15 LYS cc_start: 0.8188 (tptm) cc_final: 0.7887 (ptmm) REVERT: Y 23 ARG cc_start: 0.8631 (mmt180) cc_final: 0.8167 (mpt180) REVERT: Y 26 MET cc_start: 0.8936 (ppp) cc_final: 0.8204 (ppp) REVERT: Y 27 MET cc_start: 0.8898 (ttp) cc_final: 0.8359 (tpp) REVERT: Y 35 TYR cc_start: 0.7580 (m-80) cc_final: 0.7370 (m-80) REVERT: Y 54 GLN cc_start: 0.9185 (tt0) cc_final: 0.8622 (tm-30) REVERT: Z 16 ARG cc_start: 0.8335 (ptm160) cc_final: 0.7842 (mtp85) REVERT: Z 17 ARG cc_start: 0.9262 (tmm-80) cc_final: 0.8492 (tmm-80) REVERT: Z 28 LEU cc_start: 0.8061 (tp) cc_final: 0.7807 (tp) REVERT: Z 45 LYS cc_start: 0.9320 (tptt) cc_final: 0.8979 (tptt) REVERT: 8 262 PHE cc_start: 0.8995 (m-10) cc_final: 0.8720 (m-80) REVERT: 8 270 ARG cc_start: 0.3689 (tpt170) cc_final: 0.2665 (mmm160) outliers start: 329 outliers final: 252 residues processed: 1957 average time/residue: 1.3591 time to fit residues: 4551.4271 Evaluate side-chains 1997 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 1711 time to evaluate : 6.224 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 37 SER Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 173 LEU Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 149 ARG Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 174 LYS Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain h residue 40 GLU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 105 LYS Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 72 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 98 ARG Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 82 MET Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 134 THR Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 29 VAL Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 43 GLU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 16 ARG Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 86 SER Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 15 GLN Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain v residue 35 GLU Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 66 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain F residue 35 GLN Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 190 SER Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 189 HIS Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 80 PHE Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 95 ARG Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 77 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 90 ASP Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 9 ARG Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 96 LYS Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 39 PHE Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain U residue 71 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 11 ILE Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 110 ASP Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 237 ILE Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 275 VAL Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 959 optimal weight: 10.0000 chunk 1010 optimal weight: 10.0000 chunk 921 optimal weight: 10.0000 chunk 982 optimal weight: 10.0000 chunk 1009 optimal weight: 10.0000 chunk 591 optimal weight: 10.0000 chunk 428 optimal weight: 5.9990 chunk 771 optimal weight: 10.0000 chunk 301 optimal weight: 6.9990 chunk 887 optimal weight: 20.0000 chunk 929 optimal weight: 10.0000 overall best weight: 8.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 31 GLN C 45 HIS ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN G 17 HIS ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** ** L 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8287 moved from start: 0.4867 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.097 166152 Z= 0.409 Angle : 0.785 15.626 248177 Z= 0.396 Chirality : 0.042 0.372 31691 Planarity : 0.006 0.090 13597 Dihedral : 23.632 179.875 82192 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 29.09 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.12 % Favored : 88.69 % Rotamer: Outliers : 6.58 % Allowed : 29.83 % Favored : 63.59 % 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: -2.66 (0.10), residues: 6286 helix: -0.75 (0.11), residues: 1956 sheet: -1.88 (0.15), residues: 1128 loop : -2.40 (0.10), residues: 3202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP L 102 HIS 0.016 0.002 HIS C 45 PHE 0.051 0.003 PHE n 21 TYR 0.037 0.003 TYR o 64 ARG 0.013 0.001 ARG R 78 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2042 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 1699 time to evaluate : 6.916 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: b 25 LYS cc_start: 0.9023 (OUTLIER) cc_final: 0.8651 (mtmm) REVERT: b 59 GLN cc_start: 0.7291 (OUTLIER) cc_final: 0.6890 (mt0) REVERT: b 81 GLU cc_start: 0.7660 (mt-10) cc_final: 0.7291 (mt-10) REVERT: b 95 TYR cc_start: 0.8211 (m-80) cc_final: 0.7518 (m-80) REVERT: b 102 TYR cc_start: 0.8245 (m-80) cc_final: 0.7886 (m-80) REVERT: b 176 ARG cc_start: 0.7810 (tpt90) cc_final: 0.7557 (tpt90) REVERT: b 250 GLN cc_start: 0.8697 (tp40) cc_final: 0.8334 (tp40) REVERT: c 46 ARG cc_start: 0.8428 (OUTLIER) cc_final: 0.7178 (ptm-80) REVERT: c 174 SER cc_start: 0.8663 (t) cc_final: 0.8412 (t) REVERT: c 176 ASP cc_start: 0.8630 (t0) cc_final: 0.8217 (t0) REVERT: d 19 PHE cc_start: 0.8690 (m-80) cc_final: 0.8362 (m-80) REVERT: d 30 GLN cc_start: 0.9060 (tm-30) cc_final: 0.8759 (tm-30) REVERT: d 62 GLN cc_start: 0.9114 (tt0) cc_final: 0.8690 (tt0) REVERT: d 80 SER cc_start: 0.9252 (OUTLIER) cc_final: 0.8883 (p) REVERT: d 90 GLN cc_start: 0.8507 (pm20) cc_final: 0.8249 (pm20) REVERT: d 93 SER cc_start: 0.9056 (t) cc_final: 0.8832 (t) REVERT: d 97 ASN cc_start: 0.8521 (OUTLIER) cc_final: 0.8212 (m-40) REVERT: d 111 GLU cc_start: 0.8944 (tp30) cc_final: 0.8731 (tp30) REVERT: d 145 ASP cc_start: 0.8572 (t70) cc_final: 0.8304 (t0) REVERT: d 149 ILE cc_start: 0.6596 (OUTLIER) cc_final: 0.6076 (tp) REVERT: d 152 GLU cc_start: 0.6790 (tm-30) cc_final: 0.6391 (tm-30) REVERT: d 159 LEU cc_start: 0.9345 (mm) cc_final: 0.8843 (tp) REVERT: d 188 MET cc_start: 0.8238 (mmm) cc_final: 0.7965 (mmm) REVERT: d 191 ASP cc_start: 0.8920 (t70) cc_final: 0.8221 (t70) REVERT: d 195 GLN cc_start: 0.8329 (mt0) cc_final: 0.7586 (mp10) REVERT: e 10 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8933 (mt-10) REVERT: e 16 MET cc_start: 0.9036 (ptt) cc_final: 0.8769 (ptt) REVERT: e 25 MET cc_start: 0.8688 (mmm) cc_final: 0.8139 (mtp) REVERT: e 46 LYS cc_start: 0.9227 (mptt) cc_final: 0.8920 (mmtm) REVERT: e 93 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7975 (tm-30) REVERT: e 127 TYR cc_start: 0.7700 (t80) cc_final: 0.7431 (t80) REVERT: e 162 ASP cc_start: 0.6882 (OUTLIER) cc_final: 0.6448 (m-30) REVERT: f 87 GLN cc_start: 0.7761 (tm-30) cc_final: 0.6925 (tm-30) REVERT: f 89 VAL cc_start: 0.8510 (OUTLIER) cc_final: 0.7955 (p) REVERT: f 100 ASN cc_start: 0.8281 (p0) cc_final: 0.7823 (p0) REVERT: f 123 GLU cc_start: 0.7782 (mp0) cc_final: 0.7508 (mp0) REVERT: g 2 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8126 (pp30) REVERT: g 42 LYS cc_start: 0.9574 (pttm) cc_final: 0.9193 (ptpp) REVERT: g 46 PHE cc_start: 0.9381 (m-80) cc_final: 0.9099 (m-80) REVERT: g 141 LYS cc_start: 0.6899 (ptmm) cc_final: 0.6386 (tmtt) REVERT: h 40 GLU cc_start: 0.6449 (OUTLIER) cc_final: 0.4562 (tm-30) REVERT: h 52 MET cc_start: -0.2648 (tpt) cc_final: -0.2922 (tmm) REVERT: h 86 MET cc_start: 0.7458 (OUTLIER) cc_final: 0.6807 (tpp) REVERT: h 105 LYS cc_start: 0.8178 (OUTLIER) cc_final: 0.7892 (pptt) REVERT: i 137 LEU cc_start: 0.8993 (mp) cc_final: 0.8034 (tt) REVERT: j 31 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.6762 (tm-30) REVERT: j 114 LEU cc_start: 0.8901 (tp) cc_final: 0.8678 (tp) REVERT: j 129 GLU cc_start: 0.8102 (tp30) cc_final: 0.7814 (tp30) REVERT: j 131 ASN cc_start: 0.8196 (p0) cc_final: 0.7763 (p0) REVERT: k 20 MET cc_start: 0.9114 (tpp) cc_final: 0.8589 (tpp) REVERT: k 64 ARG cc_start: 0.8522 (mtm-85) cc_final: 0.8125 (mtm-85) REVERT: k 98 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.7126 (ttm170) REVERT: l 111 ILE cc_start: 0.8704 (tp) cc_final: 0.8409 (tp) REVERT: l 121 THR cc_start: 0.8793 (m) cc_final: 0.8313 (p) REVERT: l 144 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7422 (mm-30) REVERT: m 127 LYS cc_start: 0.8911 (ttmt) cc_final: 0.8510 (tptm) REVERT: n 35 LYS cc_start: 0.7996 (tttm) cc_final: 0.7177 (ttpp) REVERT: n 43 GLU cc_start: 0.8628 (OUTLIER) cc_final: 0.8304 (pp20) REVERT: o 36 TYR cc_start: 0.8198 (m-80) cc_final: 0.7547 (m-80) REVERT: o 76 LYS cc_start: 0.9222 (ptpp) cc_final: 0.8635 (ptpp) REVERT: o 104 GLN cc_start: 0.8849 (tt0) cc_final: 0.8572 (tm-30) REVERT: p 75 THR cc_start: 0.9332 (m) cc_final: 0.9111 (p) REVERT: p 93 LYS cc_start: 0.8680 (mttp) cc_final: 0.8437 (mttt) REVERT: p 110 LYS cc_start: 0.8734 (tptp) cc_final: 0.8353 (tppt) REVERT: q 49 ARG cc_start: 0.8865 (mtm-85) cc_final: 0.8326 (mtm110) REVERT: q 70 GLN cc_start: 0.9080 (tt0) cc_final: 0.8752 (tm-30) REVERT: q 96 ASP cc_start: 0.8762 (t70) cc_final: 0.7067 (t70) REVERT: r 1 MET cc_start: 0.8476 (mmm) cc_final: 0.8197 (mmp) REVERT: r 13 ARG cc_start: 0.8361 (tmm-80) cc_final: 0.7027 (tmm-80) REVERT: r 21 ARG cc_start: 0.8927 (mtp180) cc_final: 0.8134 (mtp180) REVERT: r 43 ASN cc_start: 0.8302 (m-40) cc_final: 0.7630 (p0) REVERT: r 78 ARG cc_start: 0.8890 (tpp80) cc_final: 0.7837 (tpp80) REVERT: r 87 GLN cc_start: 0.8468 (tm-30) cc_final: 0.8109 (tm-30) REVERT: s 62 ASP cc_start: 0.8856 (OUTLIER) cc_final: 0.8483 (t0) REVERT: s 83 LYS cc_start: 0.9277 (mtmm) cc_final: 0.8937 (mtpp) REVERT: s 90 LYS cc_start: 0.8737 (mttp) cc_final: 0.8191 (mtmt) REVERT: t 9 LYS cc_start: 0.8538 (mmtm) cc_final: 0.7688 (pttm) REVERT: t 51 PHE cc_start: 0.7813 (OUTLIER) cc_final: 0.7165 (m-10) REVERT: t 56 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7376 (mp0) REVERT: u 5 ARG cc_start: 0.9006 (mtm-85) cc_final: 0.8690 (mmm-85) REVERT: u 60 LYS cc_start: 0.9297 (mmmt) cc_final: 0.8973 (mmmm) REVERT: u 94 PHE cc_start: 0.7826 (p90) cc_final: 0.7183 (p90) REVERT: v 7 GLU cc_start: 0.8228 (tp30) cc_final: 0.7691 (tp30) REVERT: v 11 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7727 (tm-30) REVERT: v 41 GLU cc_start: 0.8236 (pp20) cc_final: 0.7208 (pp20) REVERT: v 55 GLU cc_start: 0.8991 (OUTLIER) cc_final: 0.8466 (pm20) REVERT: v 78 GLN cc_start: 0.8353 (mt0) cc_final: 0.7957 (mt0) REVERT: w 15 LYS cc_start: 0.8930 (mmtm) cc_final: 0.8434 (mmmt) REVERT: w 64 LYS cc_start: 0.8880 (tptt) cc_final: 0.8557 (mmmm) REVERT: w 67 VAL cc_start: 0.8521 (OUTLIER) cc_final: 0.8085 (p) REVERT: x 5 GLN cc_start: 0.8744 (mm110) cc_final: 0.8408 (mt0) REVERT: x 29 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8763 (mm) REVERT: x 76 LYS cc_start: 0.7973 (tttt) cc_final: 0.7419 (mppt) REVERT: y 13 GLU cc_start: 0.8995 (tt0) cc_final: 0.8506 (tm-30) REVERT: y 21 LEU cc_start: 0.9097 (mm) cc_final: 0.8845 (mm) REVERT: y 28 LEU cc_start: 0.9463 (OUTLIER) cc_final: 0.9226 (pp) REVERT: y 42 LEU cc_start: 0.9352 (mm) cc_final: 0.8997 (tp) REVERT: y 44 LYS cc_start: 0.9609 (tttp) cc_final: 0.9048 (tptp) REVERT: y 54 LYS cc_start: 0.8986 (OUTLIER) cc_final: 0.8710 (mtmm) REVERT: y 57 LEU cc_start: 0.9163 (mp) cc_final: 0.8820 (mp) REVERT: z 38 GLU cc_start: 0.7476 (pp20) cc_final: 0.7169 (pp20) REVERT: z 39 ASP cc_start: 0.8703 (t0) cc_final: 0.8332 (t0) REVERT: B 35 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7563 (mp0) REVERT: C 6 GLU cc_start: 0.8520 (tm-30) cc_final: 0.8191 (tm-30) REVERT: C 34 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.6923 (pp20) REVERT: C 45 HIS cc_start: 0.6604 (OUTLIER) cc_final: 0.5543 (m-70) REVERT: D 26 ASN cc_start: 0.8110 (p0) cc_final: 0.7795 (p0) REVERT: F 34 LYS cc_start: 0.7624 (ttmt) cc_final: 0.6959 (tptt) REVERT: G 90 PHE cc_start: 0.8367 (p90) cc_final: 0.8083 (p90) REVERT: G 99 MET cc_start: 0.7552 (pmm) cc_final: 0.7277 (pmm) REVERT: G 112 ARG cc_start: 0.9511 (tpt90) cc_final: 0.9279 (mmm160) REVERT: G 151 LYS cc_start: 0.9163 (pttm) cc_final: 0.8707 (tptp) REVERT: G 211 LEU cc_start: 0.8701 (mm) cc_final: 0.8436 (mm) REVERT: H 84 GLU cc_start: 0.9301 (mm-30) cc_final: 0.8851 (mm-30) REVERT: H 107 LYS cc_start: 0.8999 (ttmt) cc_final: 0.8790 (tttt) REVERT: H 146 LYS cc_start: 0.8251 (pttp) cc_final: 0.8033 (pttm) REVERT: I 53 GLN cc_start: 0.9141 (mt0) cc_final: 0.8628 (mp10) REVERT: I 70 GLN cc_start: 0.8547 (tt0) cc_final: 0.8035 (tp40) REVERT: I 71 PHE cc_start: 0.9259 (t80) cc_final: 0.9006 (t80) REVERT: I 72 ARG cc_start: 0.9070 (ttp80) cc_final: 0.8587 (mtm110) REVERT: I 94 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.6978 (tp30) REVERT: I 96 ARG cc_start: 0.8777 (mtp85) cc_final: 0.8548 (ttm110) REVERT: I 99 ASN cc_start: 0.7955 (t0) cc_final: 0.7412 (t0) REVERT: I 102 TYR cc_start: 0.9103 (t80) cc_final: 0.8494 (t80) REVERT: I 120 LYS cc_start: 0.7407 (mttt) cc_final: 0.6388 (mttt) REVERT: I 123 MET cc_start: 0.5413 (mpp) cc_final: 0.5076 (mpp) REVERT: I 203 TYR cc_start: 0.9213 (m-80) cc_final: 0.8840 (m-80) REVERT: J 96 GLN cc_start: 0.8842 (tp40) cc_final: 0.8368 (tp40) REVERT: J 121 ASN cc_start: 0.6692 (m-40) cc_final: 0.6150 (p0) REVERT: J 145 ASN cc_start: 0.8465 (m110) cc_final: 0.8078 (m110) REVERT: K 14 GLN cc_start: 0.8373 (mp10) cc_final: 0.6895 (tp40) REVERT: K 23 GLU cc_start: 0.9081 (OUTLIER) cc_final: 0.8685 (mp0) REVERT: K 88 MET cc_start: 0.8721 (tmm) cc_final: 0.7791 (tmm) REVERT: K 90 MET cc_start: 0.7189 (mpp) cc_final: 0.6128 (mpt) REVERT: L 17 PHE cc_start: 0.8073 (OUTLIER) cc_final: 0.7814 (p90) REVERT: L 67 ASN cc_start: 0.8311 (m110) cc_final: 0.8014 (m110) REVERT: L 102 TRP cc_start: 0.8960 (m-90) cc_final: 0.8714 (m-90) REVERT: L 115 MET cc_start: 0.8229 (mtp) cc_final: 0.7896 (mpp) REVERT: M 4 ASP cc_start: 0.8558 (t0) cc_final: 0.8164 (t0) REVERT: M 14 ARG cc_start: 0.8809 (ttp-110) cc_final: 0.8592 (ptm160) REVERT: M 48 PHE cc_start: 0.8510 (p90) cc_final: 0.8006 (p90) REVERT: M 79 ARG cc_start: 0.7713 (ptm-80) cc_final: 0.7352 (ptm-80) REVERT: M 88 LYS cc_start: 0.8571 (OUTLIER) cc_final: 0.8107 (tptp) REVERT: N 34 LEU cc_start: 0.9025 (tt) cc_final: 0.8672 (mm) REVERT: N 46 VAL cc_start: 0.9624 (t) cc_final: 0.8896 (t) REVERT: N 49 GLN cc_start: 0.9251 (OUTLIER) cc_final: 0.8861 (pt0) REVERT: N 74 GLN cc_start: 0.8675 (mt0) cc_final: 0.8325 (mm-40) REVERT: N 79 ARG cc_start: 0.9303 (ttp80) cc_final: 0.8897 (mtp-110) REVERT: N 89 TYR cc_start: 0.8382 (m-80) cc_final: 0.8143 (m-80) REVERT: O 9 ARG cc_start: 0.8022 (OUTLIER) cc_final: 0.7754 (ttt180) REVERT: O 56 HIS cc_start: 0.7617 (OUTLIER) cc_final: 0.7265 (t-90) REVERT: P 79 LYS cc_start: 0.9317 (mmmt) cc_final: 0.9109 (mmmt) REVERT: P 86 LYS cc_start: 0.8497 (ttpt) cc_final: 0.8183 (ptpt) REVERT: Q 5 GLN cc_start: 0.8962 (mt0) cc_final: 0.8761 (mt0) REVERT: Q 9 LYS cc_start: 0.9193 (ttpp) cc_final: 0.8899 (tppt) REVERT: Q 32 VAL cc_start: 0.7607 (OUTLIER) cc_final: 0.7344 (m) REVERT: Q 113 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.8211 (ptt90) REVERT: R 74 MET cc_start: 0.8629 (tpt) cc_final: 0.8262 (tpt) REVERT: R 77 LYS cc_start: 0.9177 (tttm) cc_final: 0.8771 (mttp) REVERT: R 100 ARG cc_start: 0.8147 (ptm160) cc_final: 0.7827 (ptp-110) REVERT: R 101 THR cc_start: 0.9317 (m) cc_final: 0.8834 (p) REVERT: R 109 LYS cc_start: 0.8820 (mtmm) cc_final: 0.8258 (mtmm) REVERT: T 19 ASN cc_start: 0.7241 (m-40) cc_final: 0.6775 (p0) REVERT: T 20 ASP cc_start: 0.7484 (t0) cc_final: 0.6144 (m-30) REVERT: T 34 GLN cc_start: 0.8877 (tp40) cc_final: 0.8439 (tp40) REVERT: T 67 ASP cc_start: 0.8220 (m-30) cc_final: 0.7879 (m-30) REVERT: T 68 TYR cc_start: 0.8712 (t80) cc_final: 0.8282 (t80) REVERT: T 71 ARG cc_start: 0.8273 (mtm180) cc_final: 0.8042 (mtm180) REVERT: U 16 PHE cc_start: 0.8236 (t80) cc_final: 0.7592 (t80) REVERT: U 39 PHE cc_start: 0.8547 (OUTLIER) cc_final: 0.7343 (t80) REVERT: U 40 ASN cc_start: 0.8989 (t0) cc_final: 0.8400 (p0) REVERT: U 51 ARG cc_start: 0.7567 (ttp80) cc_final: 0.7211 (ttm170) REVERT: U 53 ASP cc_start: 0.8079 (m-30) cc_final: 0.7755 (m-30) REVERT: V 10 ARG cc_start: 0.8444 (tpp80) cc_final: 0.7726 (tpp80) REVERT: V 15 LYS cc_start: 0.8351 (ttmm) cc_final: 0.7995 (tttt) REVERT: V 37 ILE cc_start: 0.7312 (pt) cc_final: 0.7095 (pt) REVERT: V 44 HIS cc_start: 0.8458 (m170) cc_final: 0.8129 (m-70) REVERT: V 76 ARG cc_start: 0.8611 (ptt90) cc_final: 0.8369 (ptt90) REVERT: W 31 TYR cc_start: 0.8107 (m-80) cc_final: 0.7875 (m-80) REVERT: W 47 ARG cc_start: 0.7735 (mmp80) cc_final: 0.7293 (mtp85) REVERT: X 15 LEU cc_start: 0.9509 (tt) cc_final: 0.9192 (pp) REVERT: X 27 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8669 (mmtp) REVERT: X 35 ARG cc_start: 0.7566 (mtp-110) cc_final: 0.6889 (mtp-110) REVERT: X 46 LEU cc_start: 0.8648 (mt) cc_final: 0.8156 (pp) REVERT: X 68 HIS cc_start: 0.8921 (m-70) cc_final: 0.8083 (m-70) REVERT: Y 9 ARG cc_start: 0.8631 (mtp85) cc_final: 0.7972 (mmt-90) REVERT: Y 15 LYS cc_start: 0.8216 (tptm) cc_final: 0.7899 (ptmm) REVERT: Y 23 ARG cc_start: 0.8787 (mmt180) cc_final: 0.8420 (mpt180) REVERT: Y 26 MET cc_start: 0.8978 (ppp) cc_final: 0.8330 (ppp) REVERT: Y 27 MET cc_start: 0.9008 (ttp) cc_final: 0.8484 (tpp) REVERT: Y 35 TYR cc_start: 0.7765 (m-80) cc_final: 0.7550 (m-80) REVERT: Y 54 GLN cc_start: 0.9191 (tt0) cc_final: 0.8626 (tm-30) REVERT: Z 16 ARG cc_start: 0.8495 (ptm160) cc_final: 0.7818 (mtp85) REVERT: Z 17 ARG cc_start: 0.9364 (tmm-80) cc_final: 0.8602 (tmm-80) REVERT: Z 28 LEU cc_start: 0.8084 (tp) cc_final: 0.7770 (tp) REVERT: Z 45 LYS cc_start: 0.9300 (tptt) cc_final: 0.8939 (tptt) REVERT: 8 262 PHE cc_start: 0.9035 (m-10) cc_final: 0.8797 (m-80) REVERT: 8 270 ARG cc_start: 0.3883 (tpt170) cc_final: 0.3247 (tpt90) outliers start: 343 outliers final: 281 residues processed: 1876 average time/residue: 1.4243 time to fit residues: 4602.3919 Evaluate side-chains 1982 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 1666 time to evaluate : 6.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 18 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 46 ARG Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 10 SER Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 91 ASP Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 116 ASP Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 149 ARG Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 170 THR Chi-restraints excluded: chain f residue 174 LYS Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain h residue 40 GLU Chi-restraints excluded: chain h residue 59 LEU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 105 LYS Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 72 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 31 GLU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 86 LEU Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 98 ARG Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 82 MET 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 134 THR Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 43 GLU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 33 ARG Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 90 VAL Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 10 GLU Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain v residue 55 GLU Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 60 VAL Chi-restraints excluded: chain w residue 27 VAL Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 54 LYS Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 2 LYS Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 32 LYS Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 23 ILE Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 190 SER Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 189 HIS Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 80 PHE Chi-restraints excluded: chain L residue 17 PHE Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 9 ARG Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 56 HIS Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 96 LYS Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 39 PHE Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 35 LYS Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 110 ASP Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 275 VAL Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 979 optimal weight: 10.0000 chunk 645 optimal weight: 10.0000 chunk 1039 optimal weight: 20.0000 chunk 634 optimal weight: 20.0000 chunk 492 optimal weight: 9.9990 chunk 722 optimal weight: 10.0000 chunk 1089 optimal weight: 50.0000 chunk 1003 optimal weight: 10.0000 chunk 867 optimal weight: 10.0000 chunk 90 optimal weight: 6.9990 chunk 670 optimal weight: 10.0000 overall best weight: 9.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 62 GLN ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 GLN n 18 GLN ** n 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 45 HIS ** D 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 27 ASN G 17 HIS ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.5093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.104 166152 Z= 0.437 Angle : 0.821 16.667 248177 Z= 0.414 Chirality : 0.044 0.432 31691 Planarity : 0.006 0.079 13597 Dihedral : 23.805 179.801 82192 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 30.56 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.29 % Favored : 88.53 % Rotamer: Outliers : 6.75 % Allowed : 29.94 % Favored : 63.30 % 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: -2.82 (0.10), residues: 6286 helix: -0.90 (0.11), residues: 1957 sheet: -1.96 (0.14), residues: 1137 loop : -2.49 (0.10), residues: 3192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP L 102 HIS 0.041 0.002 HIS C 45 PHE 0.062 0.003 PHE n 21 TYR 0.042 0.003 TYR N 37 ARG 0.013 0.001 ARG M 87 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12572 Ramachandran restraints generated. 6286 Oldfield, 0 Emsley, 6286 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2035 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1683 time to evaluate : 6.916 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: b 25 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8626 (mtmm) REVERT: b 59 GLN cc_start: 0.7197 (OUTLIER) cc_final: 0.6742 (pt0) REVERT: b 81 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7338 (mt-10) REVERT: b 95 TYR cc_start: 0.8178 (m-80) cc_final: 0.7380 (m-80) REVERT: b 102 TYR cc_start: 0.8238 (m-80) cc_final: 0.7889 (m-80) REVERT: b 152 GLN cc_start: 0.7527 (mm-40) cc_final: 0.6688 (mm-40) REVERT: b 176 ARG cc_start: 0.7832 (tpt90) cc_final: 0.7576 (tpt90) REVERT: b 269 ARG cc_start: 0.7002 (mmm160) cc_final: 0.6758 (mmm160) REVERT: c 46 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.7197 (ptm-80) REVERT: c 174 SER cc_start: 0.8702 (t) cc_final: 0.8466 (t) REVERT: c 176 ASP cc_start: 0.8495 (t0) cc_final: 0.8066 (t0) REVERT: c 184 ARG cc_start: 0.8486 (mtt180) cc_final: 0.8213 (mtt180) REVERT: d 19 PHE cc_start: 0.8689 (m-80) cc_final: 0.8345 (m-80) REVERT: d 30 GLN cc_start: 0.9058 (tm-30) cc_final: 0.8749 (tm-30) REVERT: d 62 GLN cc_start: 0.9077 (tt0) cc_final: 0.8682 (tt0) REVERT: d 80 SER cc_start: 0.9276 (OUTLIER) cc_final: 0.8910 (p) REVERT: d 84 THR cc_start: 0.9263 (OUTLIER) cc_final: 0.9002 (p) REVERT: d 93 SER cc_start: 0.8949 (t) cc_final: 0.8692 (t) REVERT: d 97 ASN cc_start: 0.8465 (OUTLIER) cc_final: 0.8150 (m-40) REVERT: d 111 GLU cc_start: 0.9015 (tp30) cc_final: 0.8815 (tp30) REVERT: d 124 PHE cc_start: 0.8361 (OUTLIER) cc_final: 0.7659 (m-80) REVERT: d 130 LYS cc_start: 0.8146 (tppp) cc_final: 0.7681 (tppp) REVERT: d 145 ASP cc_start: 0.8610 (t70) cc_final: 0.8326 (t0) REVERT: d 149 ILE cc_start: 0.6649 (OUTLIER) cc_final: 0.6135 (tp) REVERT: d 152 GLU cc_start: 0.6777 (tm-30) cc_final: 0.6423 (tm-30) REVERT: d 159 LEU cc_start: 0.9356 (mm) cc_final: 0.8826 (tp) REVERT: d 188 MET cc_start: 0.8236 (mmm) cc_final: 0.7973 (mmm) REVERT: d 191 ASP cc_start: 0.8972 (t70) cc_final: 0.8641 (t70) REVERT: d 195 GLN cc_start: 0.8235 (mt0) cc_final: 0.7380 (mt0) REVERT: d 199 MET cc_start: 0.8791 (ppp) cc_final: 0.8554 (ppp) REVERT: e 10 GLU cc_start: 0.9199 (mt-10) cc_final: 0.8988 (mt-10) REVERT: e 16 MET cc_start: 0.9050 (ptt) cc_final: 0.8779 (ptt) REVERT: e 25 MET cc_start: 0.8831 (mmm) cc_final: 0.8277 (mtp) REVERT: e 46 LYS cc_start: 0.9232 (mptt) cc_final: 0.8984 (mmtm) REVERT: e 93 GLU cc_start: 0.8324 (mm-30) cc_final: 0.7357 (tm-30) REVERT: e 97 GLU cc_start: 0.8571 (mm-30) cc_final: 0.8032 (mm-30) REVERT: e 127 TYR cc_start: 0.7823 (t80) cc_final: 0.7500 (t80) REVERT: e 162 ASP cc_start: 0.6888 (OUTLIER) cc_final: 0.6481 (m-30) REVERT: f 73 SER cc_start: 0.9237 (OUTLIER) cc_final: 0.9023 (t) REVERT: f 87 GLN cc_start: 0.7660 (tm-30) cc_final: 0.6915 (tm-30) REVERT: f 89 VAL cc_start: 0.8393 (OUTLIER) cc_final: 0.7962 (p) REVERT: f 100 ASN cc_start: 0.8266 (p0) cc_final: 0.7815 (p0) REVERT: g 2 GLN cc_start: 0.8490 (OUTLIER) cc_final: 0.8140 (pp30) REVERT: g 17 ASP cc_start: 0.8565 (m-30) cc_final: 0.8306 (m-30) REVERT: g 42 LYS cc_start: 0.9560 (pttm) cc_final: 0.9140 (ptpp) REVERT: g 46 PHE cc_start: 0.9383 (m-80) cc_final: 0.9115 (m-80) REVERT: g 141 LYS cc_start: 0.6919 (ptmm) cc_final: 0.6411 (tmtt) REVERT: h 1 MET cc_start: 0.6783 (tpt) cc_final: 0.5637 (tmm) REVERT: h 31 ARG cc_start: 0.8770 (ttp80) cc_final: 0.8296 (pmt-80) REVERT: h 38 MET cc_start: 0.9039 (tpp) cc_final: 0.8416 (mtt) REVERT: h 40 GLU cc_start: 0.6251 (OUTLIER) cc_final: 0.4486 (tm-30) REVERT: h 86 MET cc_start: 0.7509 (OUTLIER) cc_final: 0.7021 (tpp) REVERT: i 137 LEU cc_start: 0.8917 (mp) cc_final: 0.8004 (tt) REVERT: j 31 GLU cc_start: 0.7827 (OUTLIER) cc_final: 0.6762 (tm-30) REVERT: j 114 LEU cc_start: 0.9001 (tp) cc_final: 0.8795 (tp) REVERT: j 129 GLU cc_start: 0.8117 (tp30) cc_final: 0.7829 (tp30) REVERT: j 131 ASN cc_start: 0.8243 (p0) cc_final: 0.7809 (p0) REVERT: k 98 ARG cc_start: 0.8209 (OUTLIER) cc_final: 0.7111 (ttm170) REVERT: l 111 ILE cc_start: 0.8757 (tp) cc_final: 0.8465 (tp) REVERT: l 121 THR cc_start: 0.8907 (m) cc_final: 0.8458 (p) REVERT: l 144 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7413 (mm-30) REVERT: m 127 LYS cc_start: 0.8957 (ttmt) cc_final: 0.8661 (tptm) REVERT: n 35 LYS cc_start: 0.8061 (tttm) cc_final: 0.7271 (ttpp) REVERT: n 43 GLU cc_start: 0.8678 (OUTLIER) cc_final: 0.8145 (pp20) REVERT: n 110 MET cc_start: 0.7554 (OUTLIER) cc_final: 0.7319 (mtm) REVERT: o 36 TYR cc_start: 0.8215 (m-80) cc_final: 0.7551 (m-80) REVERT: o 64 TYR cc_start: 0.6792 (t80) cc_final: 0.6513 (t80) REVERT: o 76 LYS cc_start: 0.9206 (ptpp) cc_final: 0.8646 (ptpp) REVERT: p 75 THR cc_start: 0.9359 (m) cc_final: 0.9123 (p) REVERT: q 82 LEU cc_start: 0.9430 (mm) cc_final: 0.9105 (mm) REVERT: q 96 ASP cc_start: 0.8821 (t70) cc_final: 0.7630 (t0) REVERT: r 1 MET cc_start: 0.8494 (mmm) cc_final: 0.8214 (mmp) REVERT: r 13 ARG cc_start: 0.8371 (tmm-80) cc_final: 0.7770 (tmm-80) REVERT: r 21 ARG cc_start: 0.8937 (mtp180) cc_final: 0.8167 (mtp180) REVERT: r 43 ASN cc_start: 0.8424 (m-40) cc_final: 0.7642 (p0) REVERT: r 78 ARG cc_start: 0.8908 (tpp80) cc_final: 0.7841 (tpp80) REVERT: r 87 GLN cc_start: 0.8479 (tm-30) cc_final: 0.8192 (tm-30) REVERT: s 62 ASP cc_start: 0.8809 (OUTLIER) cc_final: 0.8469 (t0) REVERT: s 83 LYS cc_start: 0.9258 (mtmm) cc_final: 0.8878 (mtpp) REVERT: s 90 LYS cc_start: 0.8807 (mttp) cc_final: 0.8301 (mtmt) REVERT: t 9 LYS cc_start: 0.8555 (mmtm) cc_final: 0.7637 (pttm) REVERT: t 51 PHE cc_start: 0.7927 (OUTLIER) cc_final: 0.7274 (m-10) REVERT: t 56 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7441 (mp0) REVERT: u 5 ARG cc_start: 0.9038 (mtm-85) cc_final: 0.8729 (mmm-85) REVERT: u 32 LYS cc_start: 0.8319 (mmmt) cc_final: 0.7344 (mmmt) REVERT: u 36 GLU cc_start: 0.9164 (pm20) cc_final: 0.8959 (pm20) REVERT: u 60 LYS cc_start: 0.9271 (mmmt) cc_final: 0.8937 (mmmm) REVERT: u 94 PHE cc_start: 0.7150 (p90) cc_final: 0.6823 (p90) REVERT: v 7 GLU cc_start: 0.8237 (tp30) cc_final: 0.7681 (tp30) REVERT: v 11 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7924 (tm-30) REVERT: v 41 GLU cc_start: 0.8206 (pp20) cc_final: 0.7215 (pp20) REVERT: v 55 GLU cc_start: 0.9000 (OUTLIER) cc_final: 0.8459 (pm20) REVERT: v 78 GLN cc_start: 0.8335 (mt0) cc_final: 0.7967 (mt0) REVERT: w 15 LYS cc_start: 0.8931 (mmtm) cc_final: 0.8448 (mmmt) REVERT: w 64 LYS cc_start: 0.8716 (tptt) cc_final: 0.8404 (mmmm) REVERT: w 67 VAL cc_start: 0.8487 (OUTLIER) cc_final: 0.8059 (p) REVERT: w 79 GLU cc_start: 0.5696 (mp0) cc_final: 0.4845 (mp0) REVERT: x 5 GLN cc_start: 0.8762 (mm110) cc_final: 0.8419 (mt0) REVERT: x 29 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8754 (mm) REVERT: x 61 LYS cc_start: 0.8333 (mttt) cc_final: 0.8097 (ttmt) REVERT: x 76 LYS cc_start: 0.8022 (tttt) cc_final: 0.7437 (mppt) REVERT: y 13 GLU cc_start: 0.8930 (tt0) cc_final: 0.8561 (tm-30) REVERT: y 21 LEU cc_start: 0.9192 (mm) cc_final: 0.8907 (mm) REVERT: y 28 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9235 (pp) REVERT: y 42 LEU cc_start: 0.9354 (mm) cc_final: 0.8983 (tp) REVERT: y 44 LYS cc_start: 0.9600 (tttp) cc_final: 0.9037 (tmtt) REVERT: y 54 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8685 (mtmm) REVERT: z 38 GLU cc_start: 0.7523 (pp20) cc_final: 0.7216 (pp20) REVERT: z 39 ASP cc_start: 0.8751 (t0) cc_final: 0.8408 (t0) REVERT: B 35 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7558 (mp0) REVERT: C 6 GLU cc_start: 0.8267 (tm-30) cc_final: 0.7977 (tm-30) REVERT: C 34 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.6944 (pp20) REVERT: D 26 ASN cc_start: 0.8024 (p0) cc_final: 0.7814 (p0) REVERT: F 34 LYS cc_start: 0.7697 (ttmt) cc_final: 0.7022 (tptt) REVERT: G 90 PHE cc_start: 0.8369 (p90) cc_final: 0.8154 (p90) REVERT: G 151 LYS cc_start: 0.9106 (pttm) cc_final: 0.8641 (tptm) REVERT: H 84 GLU cc_start: 0.9325 (mm-30) cc_final: 0.8870 (mm-30) REVERT: H 107 LYS cc_start: 0.8992 (ttmt) cc_final: 0.8771 (tttt) REVERT: H 146 LYS cc_start: 0.8235 (pttp) cc_final: 0.8033 (pttm) REVERT: H 168 ARG cc_start: 0.7233 (OUTLIER) cc_final: 0.6611 (tmt170) REVERT: I 53 GLN cc_start: 0.9135 (mt0) cc_final: 0.8605 (mp10) REVERT: I 70 GLN cc_start: 0.8556 (tt0) cc_final: 0.8046 (tp40) REVERT: I 71 PHE cc_start: 0.9222 (t80) cc_final: 0.8950 (t80) REVERT: I 72 ARG cc_start: 0.9095 (ttp80) cc_final: 0.8536 (mtm110) REVERT: I 94 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7024 (tp30) REVERT: I 96 ARG cc_start: 0.8790 (mtp85) cc_final: 0.8520 (ttm110) REVERT: I 99 ASN cc_start: 0.7959 (t0) cc_final: 0.7397 (t0) REVERT: I 102 TYR cc_start: 0.9122 (t80) cc_final: 0.8537 (t80) REVERT: I 123 MET cc_start: 0.5636 (mpp) cc_final: 0.5277 (mpp) REVERT: I 186 GLU cc_start: 0.9032 (tp30) cc_final: 0.8580 (pm20) REVERT: I 203 TYR cc_start: 0.9188 (m-80) cc_final: 0.8799 (m-80) REVERT: J 96 GLN cc_start: 0.8826 (tp40) cc_final: 0.8295 (tp40) REVERT: J 111 ARG cc_start: 0.8656 (mmm-85) cc_final: 0.8076 (mmm-85) REVERT: J 121 ASN cc_start: 0.6728 (m-40) cc_final: 0.6251 (p0) REVERT: J 145 ASN cc_start: 0.8546 (m110) cc_final: 0.8216 (m110) REVERT: K 14 GLN cc_start: 0.8345 (mp10) cc_final: 0.7860 (mp10) REVERT: K 23 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8753 (mp0) REVERT: K 25 TYR cc_start: 0.8320 (m-10) cc_final: 0.8022 (m-10) REVERT: K 88 MET cc_start: 0.8749 (tmm) cc_final: 0.7797 (tmm) REVERT: K 90 MET cc_start: 0.7251 (mpp) cc_final: 0.6210 (mpt) REVERT: L 67 ASN cc_start: 0.8221 (m110) cc_final: 0.7893 (m110) REVERT: L 102 TRP cc_start: 0.9028 (m-90) cc_final: 0.8824 (m-90) REVERT: L 115 MET cc_start: 0.8299 (mtp) cc_final: 0.7946 (mpp) REVERT: M 4 ASP cc_start: 0.8586 (t0) cc_final: 0.8364 (t0) REVERT: M 14 ARG cc_start: 0.8883 (ttp-110) cc_final: 0.8572 (ptm160) REVERT: M 79 ARG cc_start: 0.7817 (ptm-80) cc_final: 0.7446 (ptm-80) REVERT: M 87 ARG cc_start: 0.9273 (ttm110) cc_final: 0.8949 (ttp80) REVERT: M 88 LYS cc_start: 0.8594 (OUTLIER) cc_final: 0.8093 (tptp) REVERT: M 110 MET cc_start: 0.8591 (ptp) cc_final: 0.8116 (ptp) REVERT: N 34 LEU cc_start: 0.9028 (tt) cc_final: 0.8664 (mm) REVERT: N 46 VAL cc_start: 0.9656 (t) cc_final: 0.8993 (t) REVERT: N 49 GLN cc_start: 0.9285 (OUTLIER) cc_final: 0.8917 (pt0) REVERT: N 74 GLN cc_start: 0.8671 (mt0) cc_final: 0.8344 (mm-40) REVERT: N 79 ARG cc_start: 0.9301 (ttp80) cc_final: 0.8894 (mtp-110) REVERT: O 9 ARG cc_start: 0.8078 (OUTLIER) cc_final: 0.7803 (ttt180) REVERT: P 26 PHE cc_start: 0.8660 (m-80) cc_final: 0.8335 (m-10) REVERT: P 86 LYS cc_start: 0.8495 (ttpt) cc_final: 0.8179 (ptpt) REVERT: Q 9 LYS cc_start: 0.9213 (ttpp) cc_final: 0.8931 (tppt) REVERT: Q 113 ARG cc_start: 0.8619 (OUTLIER) cc_final: 0.8294 (ptt90) REVERT: R 30 LYS cc_start: 0.9057 (mmpt) cc_final: 0.8721 (mmmt) REVERT: R 58 GLU cc_start: 0.9067 (tt0) cc_final: 0.8517 (pt0) REVERT: R 74 MET cc_start: 0.8593 (tpt) cc_final: 0.8190 (tpt) REVERT: R 77 LYS cc_start: 0.9302 (tttm) cc_final: 0.9034 (mttp) REVERT: R 80 MET cc_start: 0.7626 (mtm) cc_final: 0.6989 (ttp) REVERT: R 100 ARG cc_start: 0.8243 (ptm160) cc_final: 0.7950 (ptp-110) REVERT: R 109 LYS cc_start: 0.8750 (mtmm) cc_final: 0.8505 (mtmm) REVERT: T 19 ASN cc_start: 0.7063 (m-40) cc_final: 0.6802 (p0) REVERT: T 20 ASP cc_start: 0.7476 (t0) cc_final: 0.6088 (m-30) REVERT: T 34 GLN cc_start: 0.8891 (tp40) cc_final: 0.8412 (tp40) REVERT: T 36 ASN cc_start: 0.9019 (m110) cc_final: 0.8680 (m-40) REVERT: T 38 LEU cc_start: 0.8816 (mm) cc_final: 0.8532 (mm) REVERT: T 67 ASP cc_start: 0.8332 (m-30) cc_final: 0.8030 (m-30) REVERT: T 68 TYR cc_start: 0.8715 (t80) cc_final: 0.8422 (t80) REVERT: T 71 ARG cc_start: 0.8237 (mtm180) cc_final: 0.7999 (mtm180) REVERT: U 16 PHE cc_start: 0.8218 (t80) cc_final: 0.7610 (t80) REVERT: U 34 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8523 (tm-30) REVERT: U 39 PHE cc_start: 0.8547 (OUTLIER) cc_final: 0.7351 (t80) REVERT: U 40 ASN cc_start: 0.9042 (t0) cc_final: 0.8412 (p0) REVERT: U 51 ARG cc_start: 0.7534 (ttp80) cc_final: 0.7169 (ttm170) REVERT: V 10 ARG cc_start: 0.8517 (tpp80) cc_final: 0.7693 (tpp80) REVERT: V 37 ILE cc_start: 0.7297 (pt) cc_final: 0.7070 (pt) REVERT: V 44 HIS cc_start: 0.8504 (m170) cc_final: 0.8178 (m-70) REVERT: W 31 TYR cc_start: 0.8066 (m-80) cc_final: 0.7791 (m-80) REVERT: W 47 ARG cc_start: 0.7889 (mmp80) cc_final: 0.7341 (mtp85) REVERT: X 15 LEU cc_start: 0.9521 (tt) cc_final: 0.9224 (pp) REVERT: X 35 ARG cc_start: 0.7421 (mtp-110) cc_final: 0.6818 (mtp-110) REVERT: X 46 LEU cc_start: 0.8640 (mt) cc_final: 0.8164 (pp) REVERT: X 68 HIS cc_start: 0.8871 (m-70) cc_final: 0.7984 (m-70) REVERT: Y 9 ARG cc_start: 0.8631 (mtp85) cc_final: 0.7941 (mmt-90) REVERT: Y 23 ARG cc_start: 0.8763 (mmt180) cc_final: 0.8393 (mpt180) REVERT: Y 26 MET cc_start: 0.9020 (ppp) cc_final: 0.8376 (ppp) REVERT: Y 27 MET cc_start: 0.9023 (ttp) cc_final: 0.8511 (tpp) REVERT: Y 35 TYR cc_start: 0.7871 (m-80) cc_final: 0.7636 (m-80) REVERT: Z 16 ARG cc_start: 0.8398 (ptm160) cc_final: 0.7545 (mtp85) REVERT: Z 17 ARG cc_start: 0.9364 (tmm-80) cc_final: 0.8637 (tmm-80) REVERT: Z 28 LEU cc_start: 0.8061 (tp) cc_final: 0.7721 (tp) REVERT: Z 45 LYS cc_start: 0.9329 (tptt) cc_final: 0.8960 (tptt) REVERT: 8 262 PHE cc_start: 0.8916 (m-10) cc_final: 0.8702 (m-80) REVERT: 8 270 ARG cc_start: 0.3947 (tpt170) cc_final: 0.3308 (tpt90) outliers start: 352 outliers final: 293 residues processed: 1861 average time/residue: 1.3589 time to fit residues: 4349.5633 Evaluate side-chains 1985 residues out of total 5214 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1657 time to evaluate : 6.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 25 LYS Chi-restraints excluded: chain b residue 50 THR Chi-restraints excluded: chain b residue 52 HIS Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 59 GLN Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 161 VAL Chi-restraints excluded: chain b residue 171 VAL Chi-restraints excluded: chain b residue 179 GLU Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 201 LEU Chi-restraints excluded: chain b residue 203 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 14 ILE Chi-restraints excluded: chain c residue 46 ARG Chi-restraints excluded: chain c residue 139 SER Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 165 MET Chi-restraints excluded: chain c residue 180 VAL Chi-restraints excluded: chain c residue 181 ASP Chi-restraints excluded: chain c residue 197 THR Chi-restraints excluded: chain d residue 22 ASP Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 80 SER Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 116 ASP Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain e residue 19 PHE Chi-restraints excluded: chain e residue 39 VAL Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 99 PHE Chi-restraints excluded: chain e residue 148 VAL Chi-restraints excluded: chain e residue 149 ARG Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain e residue 172 PHE Chi-restraints excluded: chain e residue 174 PHE Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 38 ASP Chi-restraints excluded: chain f residue 42 VAL Chi-restraints excluded: chain f residue 44 HIS Chi-restraints excluded: chain f residue 72 ASN Chi-restraints excluded: chain f residue 73 SER Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 89 VAL Chi-restraints excluded: chain f residue 126 THR Chi-restraints excluded: chain f residue 174 LYS Chi-restraints excluded: chain g residue 2 GLN Chi-restraints excluded: chain g residue 15 LEU Chi-restraints excluded: chain g residue 47 PHE Chi-restraints excluded: chain g residue 90 LEU Chi-restraints excluded: chain h residue 40 GLU Chi-restraints excluded: chain h residue 59 LEU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 86 MET Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 72 THR Chi-restraints excluded: chain i residue 97 VAL Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 31 GLU Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 73 VAL Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 91 GLU Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 28 SER Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 38 ILE Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 52 VAL Chi-restraints excluded: chain k residue 57 VAL Chi-restraints excluded: chain k residue 59 LYS Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 67 LYS Chi-restraints excluded: chain k residue 69 VAL Chi-restraints excluded: chain k residue 82 ASN Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 98 ARG Chi-restraints excluded: chain l residue 3 LEU Chi-restraints excluded: chain l residue 7 SER Chi-restraints excluded: chain l residue 57 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 85 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 116 VAL Chi-restraints excluded: chain l residue 117 THR Chi-restraints excluded: chain l residue 120 VAL Chi-restraints excluded: chain l residue 127 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain l residue 144 GLU Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 53 MET Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 82 MET 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 134 THR Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 43 GLU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 95 THR Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain n residue 116 VAL Chi-restraints excluded: chain o residue 3 LYS Chi-restraints excluded: chain o residue 26 LEU Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 54 VAL Chi-restraints excluded: chain o residue 65 THR Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain o residue 117 PHE Chi-restraints excluded: chain p residue 10 GLU Chi-restraints excluded: chain p residue 45 VAL Chi-restraints excluded: chain p residue 51 ASN Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 15 LYS Chi-restraints excluded: chain q residue 21 LYS Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 89 ILE Chi-restraints excluded: chain q residue 90 ASP Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 26 ASP Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 11 ARG Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 62 ASP Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 71 VAL Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 96 ILE Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 34 VAL Chi-restraints excluded: chain t residue 51 PHE Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 62 VAL Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 57 ILE Chi-restraints excluded: chain u residue 59 GLU Chi-restraints excluded: chain v residue 55 GLU 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 39 THR Chi-restraints excluded: chain w residue 52 ASP Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 29 LEU Chi-restraints excluded: chain x residue 39 VAL Chi-restraints excluded: chain y residue 7 ARG Chi-restraints excluded: chain y residue 12 GLU Chi-restraints excluded: chain y residue 28 LEU Chi-restraints excluded: chain y residue 54 LYS Chi-restraints excluded: chain y residue 55 THR Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 8 GLN Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 31 ILE Chi-restraints excluded: chain z residue 44 ARG Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 21 LEU Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 45 ASP Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 32 LYS Chi-restraints excluded: chain C residue 34 GLU Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 9 VAL Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain E residue 50 SER Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain G residue 3 VAL Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 158 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 190 SER Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 100 ILE Chi-restraints excluded: chain H residue 128 MET Chi-restraints excluded: chain H residue 156 LEU Chi-restraints excluded: chain H residue 168 ARG Chi-restraints excluded: chain H residue 189 HIS Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 94 GLU Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 173 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 198 LEU Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 17 VAL Chi-restraints excluded: chain J residue 89 THR Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 162 GLU Chi-restraints excluded: chain K residue 23 GLU Chi-restraints excluded: chain K residue 41 ASP Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain L residue 21 LEU Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 112 ASP Chi-restraints excluded: chain M residue 13 ILE Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 9 ARG Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 32 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain P residue 31 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 49 SER Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 67 GLU Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 20 VAL Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 36 VAL Chi-restraints excluded: chain Q residue 54 VAL Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 46 GLU Chi-restraints excluded: chain R residue 67 ASP Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain R residue 94 LEU Chi-restraints excluded: chain R residue 103 THR Chi-restraints excluded: chain S residue 60 ARG Chi-restraints excluded: chain S residue 96 LYS Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 55 LEU Chi-restraints excluded: chain T residue 63 ARG Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 19 VAL Chi-restraints excluded: chain U residue 39 PHE Chi-restraints excluded: chain U residue 42 ILE Chi-restraints excluded: chain U residue 55 ASP Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 32 ILE Chi-restraints excluded: chain V residue 35 LYS Chi-restraints excluded: chain V residue 50 ASN Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 82 VAL Chi-restraints excluded: chain W residue 13 THR Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 43 ILE Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain X residue 31 ARG Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 57 VAL Chi-restraints excluded: chain X residue 61 VAL Chi-restraints excluded: chain X residue 62 THR Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 110 ASP Chi-restraints excluded: chain 8 residue 221 ILE Chi-restraints excluded: chain 8 residue 246 VAL Chi-restraints excluded: chain 8 residue 265 LEU Chi-restraints excluded: chain 8 residue 275 VAL Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1094 random chunks: chunk 532 optimal weight: 8.9990 chunk 689 optimal weight: 20.0000 chunk 924 optimal weight: 10.0000 chunk 265 optimal weight: 2.9990 chunk 800 optimal weight: 7.9990 chunk 128 optimal weight: 9.9990 chunk 241 optimal weight: 0.9980 chunk 869 optimal weight: 10.0000 chunk 363 optimal weight: 6.9990 chunk 892 optimal weight: 20.0000 chunk 110 optimal weight: 9.9990 overall best weight: 5.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 36 ASN ** e 126 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 103 ASN ** i 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN ** s 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 15 ASN E 27 ASN G 17 HIS ** G 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 HIS ** 8 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.113288 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.087458 restraints weight = 477669.644| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.089717 restraints weight = 145089.760| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.090996 restraints weight = 73406.413| |-----------------------------------------------------------------------------| r_work (final): 0.3466 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3466 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3466 r_free = 0.3466 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3465 r_free = 0.3465 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.3465 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.5085 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 166152 Z= 0.286 Angle : 0.708 14.978 248177 Z= 0.361 Chirality : 0.039 0.373 31691 Planarity : 0.005 0.071 13597 Dihedral : 23.746 179.017 82192 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 24.55 Ramachandran Plot: Outliers : 0.16 % Allowed : 10.47 % Favored : 89.37 % Rotamer: Outliers : 6.10 % Allowed : 30.87 % Favored : 63.03 % 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: -2.60 (0.10), residues: 6286 helix: -0.72 (0.11), residues: 1961 sheet: -1.88 (0.15), residues: 1113 loop : -2.33 (0.10), residues: 3212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP L 102 HIS 0.008 0.001 HIS T 37 PHE 0.061 0.002 PHE n 21 TYR 0.037 0.002 TYR N 37 ARG 0.014 0.001 ARG n 118 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 58859.39 seconds wall clock time: 1020 minutes 40.30 seconds (61240.30 seconds total)