Starting phenix.real_space_refine on Sat Feb 24 14:53:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jt2_22469/02_2024/7jt2_22469.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jt2_22469/02_2024/7jt2_22469.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jt2_22469/02_2024/7jt2_22469.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jt2_22469/02_2024/7jt2_22469.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jt2_22469/02_2024/7jt2_22469.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7jt2_22469/02_2024/7jt2_22469.pdb" } resolution = 3.5 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= 0.097 sd= 0.602 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 4656 5.49 5 S 147 5.16 5 C 73390 2.51 5 N 27231 2.21 5 O 40560 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b GLU 34": "OE1" <-> "OE2" Residue "b ASP 71": "OD1" <-> "OD2" Residue "b ASP 113": "OD1" <-> "OD2" Residue "b TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 235": "OE1" <-> "OE2" Residue "b ASP 263": "OD1" <-> "OD2" Residue "c ARG 13": "NH1" <-> "NH2" Residue "c ARG 33": "NH1" <-> "NH2" Residue "c ARG 59": "NH1" <-> "NH2" Residue "c GLU 64": "OE1" <-> "OE2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c ASP 103": "OD1" <-> "OD2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "c ASP 200": "OD1" <-> "OD2" Residue "d ASP 7": "OD1" <-> "OD2" Residue "d PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ASP 22": "OD1" <-> "OD2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d GLU 51": "OE1" <-> "OE2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d ASP 116": "OD1" <-> "OD2" Residue "d GLU 127": "OE1" <-> "OE2" Residue "d ASP 140": "OD1" <-> "OD2" Residue "d GLU 152": "OE1" <-> "OE2" Residue "d ASP 154": "OD1" <-> "OD2" Residue "d GLU 155": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d GLU 197": "OE1" <-> "OE2" Residue "e GLU 31": "OE1" <-> "OE2" Residue "e ASP 45": "OD1" <-> "OD2" Residue "e ASP 55": "OD1" <-> "OD2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 79": "NH1" <-> "NH2" Residue "e ARG 91": "NH1" <-> "NH2" Residue "e GLU 93": "OE1" <-> "OE2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ASP 122": "OD1" <-> "OD2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e GLU 139": "OE1" <-> "OE2" Residue "e GLU 163": "OE1" <-> "OE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ASP 15": "OD1" <-> "OD2" Residue "f ASP 59": "OD1" <-> "OD2" Residue "f PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 53": "OE1" <-> "OE2" Residue "g GLU 55": "OE1" <-> "OE2" Residue "g GLU 76": "OE1" <-> "OE2" Residue "g ASP 98": "OD1" <-> "OD2" Residue "g GLU 127": "OE1" <-> "OE2" Residue "g PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 14": "OE1" <-> "OE2" Residue "h GLU 17": "OE1" <-> "OE2" Residue "h GLU 47": "OE1" <-> "OE2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j ASP 141": "OD1" <-> "OD2" Residue "k GLU 4": "OE1" <-> "OE2" Residue "k TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 80": "OD1" <-> "OD2" Residue "k GLU 106": "OE1" <-> "OE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 33": "NH1" <-> "NH2" Residue "l ARG 41": "NH1" <-> "NH2" Residue "l ARG 47": "NH1" <-> "NH2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l ASP 81": "OD1" <-> "OD2" Residue "l GLU 86": "OE1" <-> "OE2" Residue "l GLU 115": "OE1" <-> "OE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "l GLU 136": "OE1" <-> "OE2" 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 ASP 70": "OD1" <-> "OD2" Residue "m GLU 75": "OE1" <-> "OE2" Residue "m ASP 106": "OD1" <-> "OD2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n GLU 49": "OE1" <-> "OE2" 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 ASP 72": "OD1" <-> "OD2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o GLU 55": "OE1" <-> "OE2" Residue "o GLU 60": "OE1" <-> "OE2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ASP 108": "OD1" <-> "OD2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 GLU 70": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p GLU 101": "OE1" <-> "OE2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q GLU 88": "OE1" <-> "OE2" Residue "q GLU 110": "OE1" <-> "OE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r GLU 62": "OE1" <-> "OE2" 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 ASP 95": "OD1" <-> "OD2" Residue "s ASP 77": "OD1" <-> "OD2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ASP 94": "OD1" <-> "OD2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 4": "OE1" <-> "OE2" Residue "t GLU 5": "OE1" <-> "OE2" Residue "t PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u GLU 36": "OE1" <-> "OE2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v GLU 11": "OE1" <-> "OE2" Residue "v TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 41": "OE1" <-> "OE2" Residue "v ASP 90": "OD1" <-> "OD2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 59": "OD1" <-> "OD2" Residue "y GLU 13": "OE1" <-> "OE2" Residue "y GLU 17": "OE1" <-> "OE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ASP 49": "OD1" <-> "OD2" 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 TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ASP 20": "OD1" <-> "OD2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G ASP 152": "OD1" <-> "OD2" Residue "G ASP 164": "OD1" <-> "OD2" Residue "G GLU 168": "OE1" <-> "OE2" Residue "G GLU 174": "OE1" <-> "OE2" Residue "G ASP 191": "OD1" <-> "OD2" Residue "G ASP 193": "OD1" <-> "OD2" Residue "G ASP 203": "OD1" <-> "OD2" Residue "G GLU 222": "OE1" <-> "OE2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H GLU 45": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 187": "OE1" <-> "OE2" Residue "I ASP 28": "OD1" <-> "OD2" Residue "I TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I GLU 87": "OE1" <-> "OE2" Residue "I GLU 112": "OE1" <-> "OE2" Residue "I TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 146": "OE1" <-> "OE2" Residue "I GLU 165": "OE1" <-> "OE2" Residue "I GLU 171": "OE1" <-> "OE2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "I GLU 196": "OE1" <-> "OE2" Residue "I GLU 201": "OE1" <-> "OE2" Residue "J GLU 9": "OE1" <-> "OE2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J GLU 150": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K GLU 5": "OE1" <-> "OE2" Residue "K GLU 40": "OE1" <-> "OE2" Residue "K GLU 65": "OE1" <-> "OE2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 32": "OD1" <-> "OD2" Residue "L GLU 47": "OE1" <-> "OE2" Residue "L GLU 138": "OE1" <-> "OE2" Residue "M ASP 4": "OD1" <-> "OD2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "M ASP 112": "OD1" <-> "OD2" Residue "N TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "N GLU 91": "OE1" <-> "OE2" Residue "N GLU 96": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 19": "OD1" <-> "OD2" Residue "O GLU 78": "OE1" <-> "OE2" Residue "P ASP 35": "OD1" <-> "OD2" Residue "P GLU 93": "OE1" <-> "OE2" Residue "Q GLU 24": "OE1" <-> "OE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q ASP 102": "OD1" <-> "OD2" Residue "R ASP 10": "OD1" <-> "OD2" Residue "R ASP 53": "OD1" <-> "OD2" Residue "R GLU 58": "OE1" <-> "OE2" Residue "R ASP 67": "OD1" <-> "OD2" Residue "S GLU 25": "OE1" <-> "OE2" Residue "S ASP 32": "OD1" <-> "OD2" Residue "S ASP 37": "OD1" <-> "OD2" Residue "S ASP 39": "OD1" <-> "OD2" Residue "S PHE 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 13": "OE1" <-> "OE2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U GLU 45": "OE1" <-> "OE2" Residue "U GLU 48": "OE1" <-> "OE2" Residue "V PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 71": "OD1" <-> "OD2" Residue "X ASP 11": "OD1" <-> "OD2" Residue "X GLU 72": "OE1" <-> "OE2" Residue "Y GLU 52": "OE1" <-> "OE2" Residue "Y ASP 58": "OD1" <-> "OD2" Residue "Z PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "8 ASP 12": "OD1" <-> "OD2" Residue "8 GLU 50": "OE1" <-> "OE2" Residue "8 ARG 78": "NH1" <-> "NH2" Residue "8 GLU 81": "OE1" <-> "OE2" Residue "8 GLU 97": "OE1" <-> "OE2" Residue "8 GLU 101": "OE1" <-> "OE2" Residue "8 ARG 117": "NH1" <-> "NH2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 145984 Number of models: 1 Model: "" Number of chains: 55 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: 988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 988 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 5, 'TRANS': 125} 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: "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': 92, 'rna2p_pyr': 50, 'rna3p_pur': 782, 'rna3p_pyr': 615} Link IDs: {'rna2p': 142, 'rna3p': 1396} Chain: "1" Number of atoms: 62315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62315 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 217, 'rna2p_pyr': 96, 'rna3p_pur': 1457, 'rna3p_pyr': 1132} Link IDs: {'rna2p': 313, 'rna3p': 2589} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 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': 3, 'rna3p_pur': 61, 'rna3p_pyr': 52} Link IDs: {'rna2p': 7, 'rna3p': 112} 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: "4" Number of atoms: 461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 461 Classifications: {'RNA': 21} Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 17, 'rna3p_pyr': 3} Link IDs: {'rna2p': 1, 'rna3p': 19} Chain: "8" Number of atoms: 1031 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1031 Classifications: {'peptide': 132} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 127} Time building chain proxies: 55.33, per 1000 atoms: 0.38 Number of scatterers: 145984 At special positions: 0 Unit cell: (267.794, 245.912, 240.702, 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 147 16.00 P 4656 15.00 O 40560 8.00 N 27231 7.00 C 73390 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS F 11 " - pdb=" SG CYS F 14 " distance=2.95 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 60.41 Conformation dependent library (CDL) restraints added in 6.7 seconds 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10816 Finding SS restraints... Secondary structure from input PDB file: 180 helices and 72 sheets defined 32.8% alpha, 15.9% beta 1349 base pairs and 2631 stacking pairs defined. Time for finding SS restraints: 51.37 Creating SS restraints... Processing helix chain 'b' and resid 29 through 31 No H-bonds generated for 'chain 'b' and resid 29 through 31' Processing helix chain 'b' and resid 196 through 202 removed outlier: 3.560A pdb=" N HIS b 199 " --> pdb=" O ASN b 196 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'b' and resid 207 through 212 removed outlier: 3.598A pdb=" N ARG b 211 " --> pdb=" O ALA b 207 " (cutoff:3.500A) Processing helix chain 'c' and resid 61 through 72 removed outlier: 3.589A pdb=" N HIS c 67 " --> pdb=" O PRO c 63 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE c 68 " --> pdb=" O GLU c 64 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA c 71 " --> pdb=" O HIS c 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 97 through 104 removed outlier: 4.542A pdb=" N ASP c 103 " --> pdb=" O LEU c 100 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL c 104 " --> pdb=" O PHE c 101 " (cutoff:3.500A) Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'd' and resid 24 through 38 removed outlier: 3.703A pdb=" N VAL d 31 " --> pdb=" O LEU d 27 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA d 36 " --> pdb=" O VAL d 32 " (cutoff:3.500A) Processing helix chain 'd' and resid 97 through 113 removed outlier: 3.945A pdb=" N VAL d 113 " --> pdb=" O LEU d 109 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 141 removed outlier: 3.715A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 159 Processing helix chain 'd' and resid 160 through 163 removed outlier: 3.957A pdb=" N ASN d 163 " --> pdb=" O ALA d 160 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 160 through 163' Processing helix chain 'd' and resid 171 through 175 removed outlier: 3.511A pdb=" N GLY d 174 " --> pdb=" O ASP d 171 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE d 175 " --> pdb=" O ALA d 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 171 through 175' Processing helix chain 'd' and resid 176 through 183 Processing helix chain 'd' and resid 189 through 200 removed outlier: 3.578A pdb=" N LYS d 194 " --> pdb=" O ALA d 190 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 8 Processing helix chain 'e' and resid 9 through 19 removed outlier: 3.622A pdb=" N MET e 16 " --> pdb=" O VAL e 12 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE e 19 " --> pdb=" O LEU e 15 " (cutoff:3.500A) Processing helix chain 'e' and resid 40 through 44 removed outlier: 4.443A pdb=" N ILE e 43 " --> pdb=" O GLY e 40 " (cutoff:3.500A) Processing helix chain 'e' and resid 46 through 60 removed outlier: 3.754A pdb=" N ASN e 51 " --> pdb=" O LYS e 47 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU e 56 " --> pdb=" O ALA e 52 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA e 57 " --> pdb=" O ALA e 53 " (cutoff:3.500A) Processing helix chain 'e' and resid 73 through 77 removed outlier: 3.540A pdb=" N PHE e 76 " --> pdb=" O VAL e 73 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS e 77 " --> pdb=" O ALA e 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 73 through 77' Processing helix chain 'e' and resid 93 through 105 removed outlier: 3.667A pdb=" N GLU e 97 " --> pdb=" O GLU e 93 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 137 removed outlier: 3.787A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 171 removed outlier: 3.618A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU e 169 " --> pdb=" O GLY e 165 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 6 Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.654A pdb=" N GLY f 65 " --> pdb=" O TRP f 61 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N THR f 79 " --> pdb=" O VAL f 75 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 149 removed outlier: 3.506A pdb=" N ILE f 140 " --> pdb=" O ASP f 136 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 29 removed outlier: 3.596A pdb=" N PHE g 29 " --> pdb=" O TYR g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 40 through 48 removed outlier: 3.644A pdb=" N GLU g 45 " --> pdb=" O LYS g 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 49 through 54 Processing helix chain 'g' and resid 54 through 71 removed outlier: 3.577A pdb=" N LEU g 62 " --> pdb=" O LEU g 58 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ALA g 67 " --> pdb=" O ALA g 63 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG g 68 " --> pdb=" O ALA g 64 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU g 70 " --> pdb=" O ASN g 66 " (cutoff:3.500A) Processing helix chain 'g' and resid 96 through 104 removed outlier: 3.682A pdb=" N ALA g 100 " --> pdb=" O THR g 96 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA g 102 " --> pdb=" O ASP g 98 " (cutoff:3.500A) Processing helix chain 'h' and resid 3 through 19 removed outlier: 3.902A pdb=" N GLU h 17 " --> pdb=" O ALA h 13 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 46 removed outlier: 3.541A pdb=" N GLU h 40 " --> pdb=" O ASP h 36 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LYS h 43 " --> pdb=" O THR h 39 " (cutoff:3.500A) Processing helix chain 'h' and resid 71 through 76 removed outlier: 4.032A pdb=" N ASP h 74 " --> pdb=" O CYS h 71 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) Processing helix chain 'h' and resid 96 through 105 removed outlier: 3.852A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS h 101 " --> pdb=" O LYS h 97 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA h 102 " --> pdb=" O GLU h 98 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA h 104 " --> pdb=" O ALA h 100 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.613A pdb=" N GLU j 31 " --> pdb=" O ARG j 27 " (cutoff:3.500A) Processing helix chain 'j' and resid 58 through 62 removed outlier: 3.850A pdb=" N VAL j 62 " --> pdb=" O ALA j 59 " (cutoff:3.500A) Processing helix chain 'j' and resid 67 through 72 Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 107 removed outlier: 4.364A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS j 106 " --> pdb=" O GLU j 102 " (cutoff:3.500A) Processing helix chain 'j' and resid 112 through 118 Processing helix chain 'j' and resid 132 through 136 Processing helix chain 'k' and resid 104 through 108 Processing helix chain 'k' and resid 112 through 119 removed outlier: 3.780A pdb=" N LEU k 118 " --> pdb=" O LYS k 114 " (cutoff:3.500A) Processing helix chain 'l' and resid 37 through 41 removed outlier: 3.605A pdb=" N SER l 40 " --> pdb=" O GLY l 37 " (cutoff:3.500A) Processing helix chain 'l' and resid 69 through 72 Processing helix chain 'l' and resid 80 through 82 No H-bonds generated for 'chain 'l' and resid 80 through 82' Processing helix chain 'l' and resid 128 through 138 removed outlier: 3.682A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA l 134 " --> pdb=" O GLY l 130 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA l 138 " --> pdb=" O ALA l 134 " (cutoff:3.500A) Processing helix chain 'm' and resid 43 through 52 Processing helix chain 'm' and resid 109 through 122 removed outlier: 3.612A pdb=" N GLU m 115 " --> pdb=" O GLU m 111 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU m 119 " --> pdb=" O GLU m 115 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ALA m 120 " --> pdb=" O ALA m 116 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA m 122 " --> pdb=" O LYS m 118 " (cutoff:3.500A) Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.518A pdb=" N ARG n 22 " --> pdb=" O GLN n 18 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASN n 23 " --> pdb=" O ALA n 19 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 55 removed outlier: 3.636A pdb=" N GLU n 43 " --> pdb=" O PRO n 39 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix Processing helix chain 'n' and resid 60 through 69 Processing helix chain 'n' and resid 72 through 79 removed outlier: 3.642A pdb=" N VAL n 76 " --> pdb=" O ASP n 72 " (cutoff:3.500A) Processing helix chain 'o' and resid 3 through 20 removed outlier: 3.666A pdb=" N ARG o 9 " --> pdb=" O SER o 5 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG o 10 " --> pdb=" O ALA o 6 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LYS o 17 " --> pdb=" O ARG o 13 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 60 removed outlier: 3.851A pdb=" N GLU o 60 " --> pdb=" O LYS o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 67 through 85 removed outlier: 3.709A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 113 removed outlier: 3.670A pdb=" N ALA o 113 " --> pdb=" O ALA o 109 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 9 Processing helix chain 'p' and resid 52 through 56 Processing helix chain 'p' and resid 96 through 100 Processing helix chain 'p' and resid 103 through 108 removed outlier: 3.506A pdb=" N ALA p 107 " --> pdb=" O GLY p 104 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ARG p 108 " --> pdb=" O LYS p 105 " (cutoff:3.500A) Processing helix chain 'q' and resid 6 through 20 removed outlier: 3.522A pdb=" N ILE q 16 " --> pdb=" O ARG q 12 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU q 17 " --> pdb=" O HIS q 13 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) Processing helix chain 'q' and resid 30 through 71 removed outlier: 3.554A pdb=" N ALA q 34 " --> pdb=" O VAL q 30 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLN q 36 " --> pdb=" O ARG q 32 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG q 54 " --> pdb=" O ARG q 50 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN q 70 " --> pdb=" O ALA q 66 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASN q 71 " --> pdb=" O ALA q 67 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 84 Processing helix chain 'q' and resid 90 through 98 Processing helix chain 'q' and resid 101 through 117 removed outlier: 3.561A pdb=" N PHE q 105 " --> pdb=" O ASP q 101 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU q 110 " --> pdb=" O THR q 106 " (cutoff:3.500A) Processing helix chain 's' and resid 13 through 19 removed outlier: 3.740A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 37 removed outlier: 3.642A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU s 36 " --> pdb=" O ALA s 32 " (cutoff:3.500A) Processing helix chain 's' and resid 42 through 62 removed outlier: 3.552A pdb=" N LYS s 48 " --> pdb=" O ALA s 44 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N VAL s 50 " --> pdb=" O LEU s 46 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 8 Processing helix chain 't' and resid 17 through 28 removed outlier: 3.543A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N SER t 27 " --> pdb=" O ALA t 23 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.671A pdb=" N LYS t 44 " --> pdb=" O LYS t 40 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA t 45 " --> pdb=" O ALA t 41 " (cutoff:3.500A) Processing helix chain 'v' and resid 13 through 22 Processing helix chain 'v' and resid 44 through 51 removed outlier: 3.503A pdb=" N MET v 48 " --> pdb=" O HIS v 44 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASN v 49 " --> pdb=" O ASP v 45 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 57 removed outlier: 3.659A pdb=" N TYR v 57 " --> pdb=" O ALA v 54 " (cutoff:3.500A) Processing helix chain 'x' and resid 52 through 61 removed outlier: 3.505A pdb=" N VAL x 57 " --> pdb=" O LYS x 53 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE x 58 " --> pdb=" O GLY x 54 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASP x 59 " --> pdb=" O MET x 55 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 Processing helix chain 'y' and resid 9 through 23 removed outlier: 3.572A pdb=" N THR y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ARG y 23 " --> pdb=" O LEU y 19 " (cutoff:3.500A) Processing helix chain 'y' and resid 25 through 34 removed outlier: 3.724A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 40 through 60 removed outlier: 3.597A pdb=" N ARG y 47 " --> pdb=" O LEU y 43 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA y 51 " --> pdb=" O ARG y 47 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 removed outlier: 3.507A pdb=" N THR z 22 " --> pdb=" O LYS z 18 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 48 Processing helix chain 'B' and resid 8 through 16 removed outlier: 3.723A pdb=" N ARG B 16 " --> pdb=" O ARG B 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 removed outlier: 3.666A pdb=" N SER D 15 " --> pdb=" O LYS D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 22 Processing helix chain 'D' and resid 24 through 38 removed outlier: 3.562A pdb=" N LEU D 31 " --> pdb=" O GLY D 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 11 removed outlier: 3.815A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 43 removed outlier: 3.896A pdb=" N HIS E 42 " --> pdb=" O LYS E 38 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) Processing helix chain 'E' and resid 50 through 61 removed outlier: 3.696A pdb=" N LEU E 54 " --> pdb=" O SER E 50 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N GLY E 55 " --> pdb=" O LYS E 51 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N LEU E 56 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA E 59 " --> pdb=" O GLY E 55 " (cutoff:3.500A) Processing helix chain 'F' and resid 18 through 22 Processing helix chain 'F' and resid 30 through 34 removed outlier: 4.081A pdb=" N LYS F 34 " --> pdb=" O PRO F 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 5 through 10 removed outlier: 3.718A pdb=" N LEU G 9 " --> pdb=" O MET G 5 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LYS G 10 " --> pdb=" O ARG G 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 5 through 10' Processing helix chain 'G' and resid 33 through 37 removed outlier: 3.682A pdb=" N LYS G 36 " --> pdb=" O ALA G 33 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL G 37 " --> pdb=" O ARG G 34 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 33 through 37' Processing helix chain 'G' and resid 41 through 44 Processing helix chain 'G' and resid 45 through 62 Processing helix chain 'G' and resid 75 through 84 removed outlier: 3.597A pdb=" N VAL G 79 " --> pdb=" O ALA G 75 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA G 83 " --> pdb=" O VAL G 79 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU G 84 " --> pdb=" O LYS G 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 123 removed outlier: 4.187A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER G 109 " --> pdb=" O THR G 105 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ASP G 122 " --> pdb=" O THR G 118 " (cutoff:3.500A) Processing helix chain 'G' and resid 129 through 146 removed outlier: 3.569A pdb=" N MET G 135 " --> pdb=" O LYS G 131 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 168 through 173 removed outlier: 3.979A pdb=" N ILE G 172 " --> pdb=" O GLU G 168 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 223 removed outlier: 3.517A pdb=" N TYR G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA G 218 " --> pdb=" O GLY G 214 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N THR G 219 " --> pdb=" O ALA G 215 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N VAL G 220 " --> pdb=" O VAL G 216 " (cutoff:3.500A) Processing helix chain 'H' and resid 7 through 11 removed outlier: 3.510A pdb=" N LEU H 11 " --> pdb=" O GLY H 8 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 46 removed outlier: 3.642A pdb=" N LYS H 44 " --> pdb=" O GLN H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 72 through 77 Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.523A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASP H 92 " --> pdb=" O LYS H 88 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 110 Processing helix chain 'H' and resid 111 through 122 Processing helix chain 'H' and resid 128 through 142 removed outlier: 3.543A pdb=" N ALA H 140 " --> pdb=" O ALA H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 155 through 159 removed outlier: 3.925A pdb=" N ALA H 159 " --> pdb=" O LEU H 156 " (cutoff:3.500A) Processing helix chain 'I' and resid 8 through 15 Processing helix chain 'I' and resid 39 through 43 removed outlier: 4.077A pdb=" N ALA I 42 " --> pdb=" O GLN I 39 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ARG I 43 " --> pdb=" O HIS I 40 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 39 through 43' Processing helix chain 'I' and resid 48 through 62 removed outlier: 3.882A pdb=" N VAL I 60 " --> pdb=" O GLU I 56 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ARG I 61 " --> pdb=" O LYS I 57 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 80 removed outlier: 3.730A pdb=" N ASN I 73 " --> pdb=" O ARG I 69 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 95 removed outlier: 5.245A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA I 91 " --> pdb=" O GLU I 87 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLY I 95 " --> pdb=" O ALA I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 96 through 103 removed outlier: 3.568A pdb=" N TYR I 102 " --> pdb=" O ASP I 98 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 118 Processing helix chain 'I' and resid 146 through 149 Processing helix chain 'I' and resid 153 through 160 Processing helix chain 'I' and resid 161 through 163 No H-bonds generated for 'chain 'I' and resid 161 through 163' Processing helix chain 'I' and resid 196 through 202 Processing helix chain 'J' and resid 54 through 68 removed outlier: 3.856A pdb=" N GLN J 60 " --> pdb=" O PRO J 56 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS J 61 " --> pdb=" O ALA J 57 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS J 65 " --> pdb=" O LYS J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 116 removed outlier: 3.663A pdb=" N VAL J 113 " --> pdb=" O ALA J 109 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL J 116 " --> pdb=" O ALA J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 144 removed outlier: 3.929A pdb=" N VAL J 136 " --> pdb=" O PRO J 132 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 153 Processing helix chain 'J' and resid 159 through 165 removed outlier: 3.749A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 16 removed outlier: 3.794A pdb=" N GLU K 16 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 17 through 32 removed outlier: 3.740A pdb=" N MET K 21 " --> pdb=" O GLN K 17 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA K 27 " --> pdb=" O GLU K 23 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ILE K 29 " --> pdb=" O TYR K 25 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA K 32 " --> pdb=" O ALA K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 80 removed outlier: 4.174A pdb=" N ILE K 71 " --> pdb=" O PRO K 67 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 29 removed outlier: 3.529A pdb=" N ALA L 23 " --> pdb=" O SER L 19 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.605A pdb=" N ALA L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ILE L 41 " --> pdb=" O THR L 37 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 67 removed outlier: 3.511A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE L 61 " --> pdb=" O GLU L 57 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA L 64 " --> pdb=" O ALA L 60 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 109 removed outlier: 3.828A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA L 99 " --> pdb=" O ARG L 95 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N TRP L 102 " --> pdb=" O LEU L 98 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 128 Processing helix chain 'L' and resid 131 through 145 removed outlier: 3.536A pdb=" N MET L 143 " --> pdb=" O ASP L 139 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 18 removed outlier: 3.713A pdb=" N LEU M 10 " --> pdb=" O ILE M 6 " (cutoff:3.500A) Processing helix chain 'M' and resid 31 through 41 removed outlier: 3.730A pdb=" N VAL M 38 " --> pdb=" O ALA M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 93 through 98 Processing helix chain 'M' and resid 112 through 116 removed outlier: 3.531A pdb=" N ARG M 116 " --> pdb=" O ASP M 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 112 through 116' Processing helix chain 'N' and resid 34 through 38 Processing helix chain 'N' and resid 49 through 53 removed outlier: 3.576A pdb=" N GLU N 52 " --> pdb=" O GLN N 49 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N LEU N 53 " --> pdb=" O PRO N 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 49 through 53' Processing helix chain 'N' and resid 70 through 84 removed outlier: 3.504A pdb=" N ALA N 77 " --> pdb=" O GLY N 73 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N HIS N 80 " --> pdb=" O GLY N 76 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG N 84 " --> pdb=" O HIS N 80 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 99 Processing helix chain 'O' and resid 14 through 27 removed outlier: 3.822A pdb=" N ILE O 18 " --> pdb=" O ASP O 14 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP O 19 " --> pdb=" O HIS O 15 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA O 21 " --> pdb=" O LEU O 17 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA O 23 " --> pdb=" O ASP O 19 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ILE O 25 " --> pdb=" O ALA O 21 " (cutoff:3.500A) Processing helix chain 'O' and resid 27 through 33 removed outlier: 3.667A pdb=" N ARG O 31 " --> pdb=" O GLU O 27 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N THR O 32 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 69 removed outlier: 3.784A pdb=" N ALA P 62 " --> pdb=" O THR P 58 " (cutoff:3.500A) Processing helix chain 'P' and resid 93 through 101 removed outlier: 3.539A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 9 Processing helix chain 'R' and resid 13 through 18 Processing helix chain 'R' and resid 25 through 36 Processing helix chain 'R' and resid 48 through 60 removed outlier: 3.502A pdb=" N ASP R 57 " --> pdb=" O ASP R 53 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA R 60 " --> pdb=" O ARG R 56 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 81 removed outlier: 3.812A pdb=" N ARG R 70 " --> pdb=" O GLY R 66 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER R 73 " --> pdb=" O ARG R 69 " (cutoff:3.500A) removed outlier: 3.577A 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 removed outlier: 3.608A pdb=" N LYS R 109 " --> pdb=" O ALA R 105 " (cutoff:3.500A) Processing helix chain 'S' and resid 2 through 17 removed outlier: 3.646A pdb=" N LYS S 11 " --> pdb=" O ALA S 7 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA S 14 " --> pdb=" O VAL S 10 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ASP S 17 " --> pdb=" O VAL S 13 " (cutoff:3.500A) Processing helix chain 'S' and resid 38 through 48 removed outlier: 3.551A pdb=" N ASN S 42 " --> pdb=" O GLU S 38 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU S 45 " --> pdb=" O TRP S 41 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) Processing helix chain 'S' and resid 55 through 59 Processing helix chain 'S' and resid 79 through 89 removed outlier: 3.669A pdb=" N GLU S 85 " --> pdb=" O ILE S 81 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA S 87 " --> pdb=" O VAL S 83 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N MET S 88 " --> pdb=" O ARG S 84 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.582A pdb=" N SER T 12 " --> pdb=" O ALA T 8 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE T 14 " --> pdb=" O ILE T 10 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 40 removed outlier: 4.156A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) Processing helix chain 'T' and resid 41 through 44 Processing helix chain 'T' and resid 48 through 73 removed outlier: 3.558A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LEU T 69 " --> pdb=" O LEU T 65 " (cutoff:3.500A) Processing helix chain 'T' and resid 73 through 85 removed outlier: 3.688A pdb=" N GLU T 82 " --> pdb=" O THR T 78 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG T 83 " --> pdb=" O GLN T 79 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 62 removed outlier: 4.158A pdb=" N ILE U 57 " --> pdb=" O ASP U 53 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 77 removed outlier: 3.571A pdb=" N ALA U 73 " --> pdb=" O ASP U 69 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU U 74 " --> pdb=" O ARG U 70 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS U 76 " --> pdb=" O ALA U 72 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU U 77 " --> pdb=" O ALA U 73 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 16 removed outlier: 4.335A pdb=" N GLU W 15 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 29 removed outlier: 3.785A pdb=" N LEU W 28 " --> pdb=" O ASP W 24 " (cutoff:3.500A) Processing helix chain 'W' and resid 30 through 32 No H-bonds generated for 'chain 'W' and resid 30 through 32' Processing helix chain 'W' and resid 40 through 45 Processing helix chain 'W' and resid 47 through 64 removed outlier: 3.517A pdb=" N GLN W 53 " --> pdb=" O LYS W 49 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 23 removed outlier: 3.885A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) Processing helix chain 'X' and resid 40 through 44 removed outlier: 3.633A pdb=" N ILE X 44 " --> pdb=" O PRO X 41 " (cutoff:3.500A) Processing helix chain 'Y' and resid 7 through 39 removed outlier: 4.308A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA Y 21 " --> pdb=" O ARG Y 17 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER Y 22 " --> pdb=" O LYS Y 18 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG Y 28 " --> pdb=" O ARG Y 24 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR Y 29 " --> pdb=" O SER Y 25 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE Y 31 " --> pdb=" O MET Y 27 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 63 Proline residue: Y 55 - end of helix Processing helix chain 'Y' and resid 68 through 83 removed outlier: 3.631A pdb=" N LEU Y 78 " --> pdb=" O HIS Y 74 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 3.646A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 57 Processing helix chain '8' and resid 26 through 32 removed outlier: 4.018A pdb=" N VAL 8 30 " --> pdb=" O GLY 8 26 " (cutoff:3.500A) Processing helix chain '8' and resid 50 through 58 Processing helix chain '8' and resid 79 through 100 removed outlier: 3.531A pdb=" N GLU 8 85 " --> pdb=" O GLU 8 81 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N MET 8 94 " --> pdb=" O ARG 8 90 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU 8 98 " --> pdb=" O MET 8 94 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N THR 8 100 " --> pdb=" O LYS 8 96 " (cutoff:3.500A) Processing helix chain '8' and resid 111 through 114 removed outlier: 4.044A pdb=" N SER 8 114 " --> pdb=" O THR 8 111 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 111 through 114' Processing helix chain '8' and resid 115 through 125 removed outlier: 3.694A pdb=" N ALA 8 120 " --> pdb=" O GLU 8 116 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER 8 121 " --> pdb=" O ARG 8 117 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA 8 123 " --> pdb=" O LEU 8 119 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS 8 125 " --> pdb=" O SER 8 121 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'b' and resid 2 through 4 Processing sheet with id=AA2, first strand: chain 'b' and resid 33 through 34 Processing sheet with id=AA3, first strand: chain 'b' and resid 100 through 104 removed outlier: 7.179A pdb=" N ILE b 90 " --> pdb=" O LEU b 80 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N LEU b 80 " --> pdb=" O ILE b 90 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N LEU b 92 " --> pdb=" O GLU b 78 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'b' and resid 128 through 130 removed outlier: 5.592A pdb=" N ILE b 163 " --> pdb=" O ARG b 174 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ARG b 174 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALA b 165 " --> pdb=" O THR b 172 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'c' and resid 4 through 5 removed outlier: 5.966A pdb=" N VAL c 109 " --> pdb=" O GLN c 173 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLN c 173 " --> pdb=" O VAL c 109 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N GLY c 111 " --> pdb=" O THR c 171 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N THR c 171 " --> pdb=" O GLY c 111 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASP c 176 " --> pdb=" O LYS c 190 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N LEU c 188 " --> pdb=" O VAL c 178 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N GLY c 10 " --> pdb=" O VAL c 26 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N GLU c 28 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 5.669A pdb=" N LYS c 8 " --> pdb=" O GLU c 28 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'c' and resid 79 through 83 removed outlier: 6.543A pdb=" N THR c 51 " --> pdb=" O VAL c 34 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N VAL c 34 " --> pdb=" O THR c 51 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'c' and resid 118 through 119 removed outlier: 3.750A pdb=" N GLY c 163 " --> pdb=" O ALA c 119 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'd' and resid 2 through 3 Processing sheet with id=AA9, first strand: chain 'd' and resid 118 through 120 removed outlier: 3.527A pdb=" N MET d 188 " --> pdb=" O ILE d 119 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'e' and resid 65 through 67 removed outlier: 3.604A pdb=" N LYS e 87 " --> pdb=" O LEU e 65 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N THR e 156 " --> pdb=" O LYS e 32 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR e 154 " --> pdb=" O THR e 34 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'f' and resid 8 through 9 Processing sheet with id=AB3, first strand: chain 'f' and resid 16 through 19 removed outlier: 3.550A pdb=" N ARG f 34 " --> pdb=" O ILE f 23 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'f' and resid 121 through 123 removed outlier: 3.549A pdb=" N GLU f 123 " --> pdb=" O VAL f 131 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'f' and resid 94 through 98 removed outlier: 3.509A pdb=" N VAL f 101 " --> pdb=" O LYS f 98 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'g' and resid 18 through 20 Processing sheet with id=AB7, first strand: chain 'g' and resid 77 through 80 removed outlier: 3.896A pdb=" N ASN g 145 " --> pdb=" O VAL g 78 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE g 80 " --> pdb=" O ASN g 145 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N SER g 131 " --> pdb=" O ARG g 116 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'g' and resid 84 through 85 removed outlier: 3.844A pdb=" N GLY g 85 " --> pdb=" O LYS g 89 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS g 89 " --> pdb=" O GLY g 85 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'j' and resid 122 through 124 removed outlier: 6.891A pdb=" N TYR j 16 " --> pdb=" O ILE j 55 " (cutoff:3.500A) removed outlier: 7.903A pdb=" N LEU j 57 " --> pdb=" O TYR j 16 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N VAL j 18 " --> pdb=" O LEU j 57 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'j' and resid 74 through 77 Processing sheet with id=AC2, first strand: chain 'k' and resid 6 through 10 removed outlier: 4.040A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N VAL k 10 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N ARG k 17 " --> pdb=" O ALA k 46 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N ALA k 46 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 7.110A pdb=" N VAL k 19 " --> pdb=" O LYS k 44 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N LYS k 44 " --> pdb=" O VAL k 19 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N CYS k 21 " --> pdb=" O THR k 42 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N THR k 42 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N VAL k 62 " --> pdb=" O VAL k 85 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N VAL k 85 " --> pdb=" O VAL k 62 " (cutoff:3.500A) removed outlier: 8.466A pdb=" N CYS k 84 " --> pdb=" O MET k 7 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N ASN k 9 " --> pdb=" O CYS k 84 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N LEU k 86 " --> pdb=" O ASN k 9 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'k' and resid 69 through 71 removed outlier: 3.822A pdb=" N VAL k 69 " --> pdb=" O ILE k 77 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N VAL k 76 " --> pdb=" O VAL p 72 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N ALA p 57 " --> pdb=" O ILE p 49 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ILE p 49 " --> pdb=" O ALA p 57 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N THR p 59 " --> pdb=" O ILE p 47 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ILE p 63 " --> pdb=" O GLU p 43 " (cutoff:3.500A) removed outlier: 8.578A pdb=" N GLU p 43 " --> pdb=" O ILE p 63 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS p 36 " --> pdb=" O GLU p 33 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N LYS p 28 " --> pdb=" O ASP p 81 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'k' and resid 69 through 71 removed outlier: 3.822A pdb=" N VAL k 69 " --> pdb=" O ILE k 77 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N VAL k 76 " --> pdb=" O VAL p 72 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N ALA p 57 " --> pdb=" O ILE p 49 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ILE p 49 " --> pdb=" O ALA p 57 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N THR p 59 " --> pdb=" O ILE p 47 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ILE p 63 " --> pdb=" O GLU p 43 " (cutoff:3.500A) removed outlier: 8.578A pdb=" N GLU p 43 " --> pdb=" O ILE p 63 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS p 36 " --> pdb=" O GLU p 33 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N THR p 24 " --> pdb=" O LYS p 86 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'l' and resid 74 through 78 removed outlier: 6.674A pdb=" N ALA l 75 " --> pdb=" O LYS l 109 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N ILE l 111 " --> pdb=" O ALA l 75 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N ILE l 77 " --> pdb=" O ILE l 111 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N ALA l 108 " --> pdb=" O ARG l 126 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'l' and resid 89 through 90 removed outlier: 3.649A pdb=" N VAL l 90 " --> pdb=" O THR l 121 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'm' and resid 62 through 65 removed outlier: 3.712A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N GLU m 104 " --> pdb=" O PHE m 31 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N PHE m 31 " --> pdb=" O GLU m 104 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'm' and resid 39 through 42 removed outlier: 3.547A pdb=" N ASN m 88 " --> pdb=" O GLU m 75 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU m 75 " --> pdb=" O ASN m 88 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLU m 90 " --> pdb=" O ILE m 73 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N ILE m 73 " --> pdb=" O GLU m 90 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'n' and resid 33 through 37 Processing sheet with id=AD1, first strand: chain 'n' and resid 33 through 37 removed outlier: 4.190A pdb=" N GLY n 101 " --> pdb=" O MET n 110 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N TYR n 112 " --> pdb=" O LYS n 99 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LYS n 99 " --> pdb=" O TYR n 112 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'o' and resid 47 through 50 removed outlier: 6.901A pdb=" N VAL o 39 " --> pdb=" O LEU o 48 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N ALA o 50 " --> pdb=" O ALA o 37 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N ALA o 37 " --> pdb=" O ALA o 50 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N HIS o 34 " --> pdb=" O THR o 31 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'r' and resid 11 through 14 removed outlier: 6.854A pdb=" N GLN r 6 " --> pdb=" O VAL r 38 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N VAL r 38 " --> pdb=" O GLN r 6 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'r' and resid 19 through 22 removed outlier: 7.048A pdb=" N ASP r 95 " --> pdb=" O VAL r 64 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'r' and resid 72 through 78 removed outlier: 4.481A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 's' and resid 3 through 4 removed outlier: 6.467A pdb=" N SER s 108 " --> pdb=" O VAL s 71 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N VAL s 71 " --> pdb=" O SER s 108 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 's' and resid 7 through 10 removed outlier: 5.893A pdb=" N SER s 101 " --> pdb=" O HIS s 9 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N HIS s 102 " --> pdb=" O GLU s 78 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N GLU s 78 " --> pdb=" O HIS s 102 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 't' and resid 11 through 13 removed outlier: 3.762A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 't' and resid 67 through 68 Processing sheet with id=AE1, first strand: chain 'u' and resid 64 through 65 removed outlier: 6.491A pdb=" N LYS u 32 " --> pdb=" O VAL u 27 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N VAL u 27 " --> pdb=" O LYS u 32 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N ILE u 34 " --> pdb=" O LYS u 25 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'u' and resid 40 through 43 Processing sheet with id=AE3, first strand: chain 'u' and resid 82 through 86 removed outlier: 3.647A pdb=" N ARG u 85 " --> pdb=" O VAL u 92 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'v' and resid 68 through 69 removed outlier: 3.690A pdb=" N LYS v 68 " --> pdb=" O VAL v 65 " (cutoff:3.500A) removed outlier: 8.642A pdb=" N ASN v 5 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ASP v 43 " --> pdb=" O ASN v 5 " (cutoff:3.500A) removed outlier: 8.351A pdb=" N GLN v 87 " --> pdb=" O LYS v 25 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE v 29 " --> pdb=" O ILE v 89 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N LEU v 86 " --> pdb=" O ARG v 79 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ARG v 79 " --> pdb=" O LEU v 86 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N HIS v 88 " --> pdb=" O VAL v 77 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N VAL v 77 " --> pdb=" O HIS v 88 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N ASP v 90 " --> pdb=" O GLN v 75 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'w' and resid 18 through 19 removed outlier: 6.944A pdb=" N LEU w 55 " --> pdb=" O ILE w 33 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'w' and resid 26 through 27 removed outlier: 3.677A pdb=" N GLY w 61 " --> pdb=" O VAL w 27 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'x' and resid 32 through 39 removed outlier: 3.618A pdb=" N ARG x 44 " --> pdb=" O VAL x 39 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'z' and resid 35 through 38 removed outlier: 3.896A pdb=" N LYS z 5 " --> pdb=" O GLU z 57 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 28 through 29 Processing sheet with id=AF1, first strand: chain 'C' and resid 6 through 11 removed outlier: 3.509A pdb=" N LYS C 24 " --> pdb=" O GLU C 6 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N THR C 22 " --> pdb=" O ILE C 8 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 37 through 39 Processing sheet with id=AF3, first strand: chain 'E' and resid 14 through 15 Processing sheet with id=AF4, first strand: chain 'F' and resid 14 through 17 Processing sheet with id=AF5, first strand: chain 'G' and resid 89 through 91 removed outlier: 6.669A pdb=" N ILE G 66 " --> pdb=" O PHE G 89 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N VAL G 91 " --> pdb=" O ILE G 66 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N PHE G 68 " --> pdb=" O VAL G 91 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL G 69 " --> pdb=" O PHE G 161 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'G' and resid 185 through 186 Processing sheet with id=AF7, first strand: chain 'H' and resid 19 through 20 removed outlier: 6.979A pdb=" N ILE H 63 " --> pdb=" O GLN H 99 " (cutoff:3.500A) removed outlier: 7.759A pdb=" N ASN H 101 " --> pdb=" O ILE H 63 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N VAL H 65 " --> pdb=" O ASN H 101 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N ALA H 103 " --> pdb=" O VAL H 65 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N ILE H 67 " --> pdb=" O ALA H 103 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'H' and resid 163 through 170 removed outlier: 3.561A pdb=" N VAL H 152 " --> pdb=" O GLU H 165 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER H 186 " --> pdb=" O VAL H 197 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASN H 184 " --> pdb=" O VAL H 199 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'I' and resid 127 through 129 removed outlier: 3.584A pdb=" N VAL I 129 " --> pdb=" O ILE I 122 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ILE I 122 " --> pdb=" O VAL I 129 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'J' and resid 12 through 14 Processing sheet with id=AG2, first strand: chain 'J' and resid 18 through 21 removed outlier: 3.501A pdb=" N ASN J 18 " --> pdb=" O THR J 33 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'J' and resid 84 through 85 Processing sheet with id=AG4, first strand: chain 'K' and resid 2 through 4 Processing sheet with id=AG5, first strand: chain 'K' and resid 41 through 43 removed outlier: 4.999A pdb=" N ASP K 41 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU K 61 " --> pdb=" O ASP K 41 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLY K 43 " --> pdb=" O TYR K 59 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET K 9 " --> pdb=" O ARG K 86 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N ARG K 86 " --> pdb=" O MET K 9 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'L' and resid 72 through 75 removed outlier: 3.503A pdb=" N VAL L 86 " --> pdb=" O LYS L 75 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'M' and resid 23 through 27 removed outlier: 4.233A pdb=" N THR M 61 " --> pdb=" O ASP M 47 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ASP M 47 " --> pdb=" O THR M 61 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'M' and resid 74 through 76 removed outlier: 7.078A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N TYR M 127 " --> pdb=" O ILE M 100 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N ILE M 100 " --> pdb=" O TYR M 127 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'N' and resid 5 through 11 removed outlier: 3.676A pdb=" N TYR N 5 " --> pdb=" O ILE N 20 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS N 21 " --> pdb=" O ASP N 61 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N VAL N 28 " --> pdb=" O ILE N 64 " (cutoff:3.500A) removed outlier: 7.566A pdb=" N VAL N 66 " --> pdb=" O VAL N 28 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'O' and resid 71 through 73 removed outlier: 3.572A pdb=" N ASP O 97 " --> pdb=" O LYS O 11 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'O' and resid 45 through 52 removed outlier: 3.602A pdb=" N GLU O 47 " --> pdb=" O ILE O 67 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N LYS S 96 " --> pdb=" O GLU O 66 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'P' and resid 40 through 44 removed outlier: 3.572A pdb=" N GLY P 42 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA P 44 " --> pdb=" O VAL P 31 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLY P 18 " --> pdb=" O ASN P 80 " (cutoff:3.500A) removed outlier: 7.771A pdb=" N VAL P 83 " --> pdb=" O THR P 107 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N ILE P 109 " --> pdb=" O VAL P 83 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N VAL P 85 " --> pdb=" O ILE P 109 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N ASP P 111 " --> pdb=" O VAL P 85 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'Q' and resid 29 through 31 Processing sheet with id=AH5, first strand: chain 'Q' and resid 36 through 39 Processing sheet with id=AH6, first strand: chain 'U' and resid 50 through 51 removed outlier: 5.797A pdb=" N ARG U 35 " --> pdb=" O VAL U 21 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N VAL U 21 " --> pdb=" O ARG U 35 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'V' and resid 10 through 13 removed outlier: 7.190A pdb=" N VAL V 21 " --> pdb=" O VAL V 12 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG V 26 " --> pdb=" O ARG V 39 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N TRP V 72 " --> pdb=" O HIS V 44 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 49 through 51 Processing sheet with id=AH9, first strand: chain '8' and resid 19 through 20 removed outlier: 3.635A pdb=" N ILE 8 37 " --> pdb=" O ILE 8 20 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N HIS 8 38 " --> pdb=" O ALA 8 74 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE 8 72 " --> pdb=" O ARG 8 40 " (cutoff:3.500A) 1519 hydrogen bonds defined for protein. 4218 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3341 hydrogen bonds 5468 hydrogen bond angles 0 basepair planarities 1349 basepair parallelities 2631 stacking parallelities Total time for adding SS restraints: 258.48 Time building geometry restraints manager: 65.51 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: 31581 1.34 - 1.46: 64876 1.46 - 1.59: 52569 1.59 - 1.71: 9311 1.71 - 1.83: 265 Bond restraints: 158602 Sorted by residual: bond pdb=" CA ILE 8 10 " pdb=" CB ILE 8 10 " ideal model delta sigma weight residual 1.537 1.574 -0.037 1.29e-02 6.01e+03 8.15e+00 bond pdb=" CA ILE s 66 " pdb=" CB ILE s 66 " ideal model delta sigma weight residual 1.530 1.560 -0.030 1.05e-02 9.07e+03 7.95e+00 bond pdb=" P A 4 5 " pdb=" O5' A 4 5 " ideal model delta sigma weight residual 1.593 1.632 -0.039 1.50e-02 4.44e+03 6.69e+00 bond pdb=" CA ILE N 71 " pdb=" CB ILE N 71 " ideal model delta sigma weight residual 1.539 1.567 -0.028 1.11e-02 8.12e+03 6.27e+00 bond pdb=" CA THR h 128 " pdb=" CB THR h 128 " ideal model delta sigma weight residual 1.524 1.556 -0.033 1.33e-02 5.65e+03 6.08e+00 ... (remaining 158597 not shown) Histogram of bond angle deviations from ideal: 97.83 - 105.08: 21769 105.08 - 112.32: 87742 112.32 - 119.56: 55929 119.56 - 126.81: 59393 126.81 - 134.05: 12395 Bond angle restraints: 237228 Sorted by residual: angle pdb=" N ARG 8 106 " pdb=" CA ARG 8 106 " pdb=" C ARG 8 106 " ideal model delta sigma weight residual 110.13 98.90 11.23 1.15e+00 7.56e-01 9.53e+01 angle pdb=" N GLY H 204 " pdb=" CA GLY H 204 " pdb=" C GLY H 204 " ideal model delta sigma weight residual 112.14 124.22 -12.08 1.29e+00 6.01e-01 8.78e+01 angle pdb=" N ILE d 73 " pdb=" CA ILE d 73 " pdb=" C ILE d 73 " ideal model delta sigma weight residual 112.83 104.05 8.78 9.90e-01 1.02e+00 7.87e+01 angle pdb=" N ALA e 106 " pdb=" CA ALA e 106 " pdb=" C ALA e 106 " ideal model delta sigma weight residual 111.07 120.03 -8.96 1.07e+00 8.73e-01 7.01e+01 angle pdb=" N SER 8 47 " pdb=" CA SER 8 47 " pdb=" C SER 8 47 " ideal model delta sigma weight residual 112.47 122.85 -10.38 1.24e+00 6.50e-01 7.00e+01 ... (remaining 237223 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 90395 35.96 - 71.92: 9970 71.92 - 107.88: 1220 107.88 - 143.84: 14 143.84 - 179.80: 11 Dihedral angle restraints: 101610 sinusoidal: 84851 harmonic: 16759 Sorted by residual: dihedral pdb=" C4' C 11914 " pdb=" C3' C 11914 " pdb=" C2' C 11914 " pdb=" C1' C 11914 " ideal model delta sinusoidal sigma weight residual 36.34 -37.62 73.96 1 3.10e+00 1.04e-01 7.23e+02 dihedral pdb=" O4' C 11914 " pdb=" C4' C 11914 " pdb=" C3' C 11914 " pdb=" C2' C 11914 " ideal model delta sinusoidal sigma weight residual -35.15 20.55 -55.70 1 4.00e+00 6.25e-02 2.62e+02 dihedral pdb=" O4' C 11914 " pdb=" C2' C 11914 " pdb=" C1' C 11914 " pdb=" C3' C 11914 " ideal model delta sinusoidal sigma weight residual -94.41 -43.02 -51.38 3 3.80e+00 6.93e-02 1.40e+02 ... (remaining 101607 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.119: 26408 0.119 - 0.238: 3680 0.238 - 0.357: 208 0.357 - 0.476: 14 0.476 - 0.595: 1 Chirality restraints: 30311 Sorted by residual: chirality pdb=" P A 4 5 " pdb=" OP1 A 4 5 " pdb=" OP2 A 4 5 " pdb=" O5' A 4 5 " both_signs ideal model delta sigma weight residual True 2.41 -3.01 -0.60 2.00e-01 2.50e+01 8.86e+00 chirality pdb=" CA PRO h 68 " pdb=" N PRO h 68 " pdb=" C PRO h 68 " pdb=" CB PRO h 68 " both_signs ideal model delta sigma weight residual False 2.72 2.27 0.45 2.00e-01 2.50e+01 5.04e+00 chirality pdb=" CA ASP Z 12 " pdb=" N ASP Z 12 " pdb=" C ASP Z 12 " pdb=" CB ASP Z 12 " both_signs ideal model delta sigma weight residual False 2.51 2.07 0.44 2.00e-01 2.50e+01 4.90e+00 ... (remaining 30308 not shown) Planarity restraints: 12752 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A 12725 " 0.095 2.00e-02 2.50e+03 4.06e-02 4.53e+01 pdb=" N9 A 12725 " -0.009 2.00e-02 2.50e+03 pdb=" C8 A 12725 " -0.039 2.00e-02 2.50e+03 pdb=" N7 A 12725 " -0.030 2.00e-02 2.50e+03 pdb=" C5 A 12725 " -0.015 2.00e-02 2.50e+03 pdb=" C6 A 12725 " 0.017 2.00e-02 2.50e+03 pdb=" N6 A 12725 " 0.058 2.00e-02 2.50e+03 pdb=" N1 A 12725 " 0.010 2.00e-02 2.50e+03 pdb=" C2 A 12725 " -0.020 2.00e-02 2.50e+03 pdb=" N3 A 12725 " -0.036 2.00e-02 2.50e+03 pdb=" C4 A 12725 " -0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 12061 " 0.090 2.00e-02 2.50e+03 3.77e-02 4.27e+01 pdb=" N9 G 12061 " -0.006 2.00e-02 2.50e+03 pdb=" C8 G 12061 " -0.041 2.00e-02 2.50e+03 pdb=" N7 G 12061 " -0.037 2.00e-02 2.50e+03 pdb=" C5 G 12061 " -0.017 2.00e-02 2.50e+03 pdb=" C6 G 12061 " 0.017 2.00e-02 2.50e+03 pdb=" O6 G 12061 " 0.058 2.00e-02 2.50e+03 pdb=" N1 G 12061 " 0.014 2.00e-02 2.50e+03 pdb=" C2 G 12061 " -0.009 2.00e-02 2.50e+03 pdb=" N2 G 12061 " -0.019 2.00e-02 2.50e+03 pdb=" N3 G 12061 " -0.023 2.00e-02 2.50e+03 pdb=" C4 G 12061 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 12529 " 0.090 2.00e-02 2.50e+03 3.67e-02 4.05e+01 pdb=" N9 G 12529 " -0.008 2.00e-02 2.50e+03 pdb=" C8 G 12529 " -0.038 2.00e-02 2.50e+03 pdb=" N7 G 12529 " -0.031 2.00e-02 2.50e+03 pdb=" C5 G 12529 " -0.016 2.00e-02 2.50e+03 pdb=" C6 G 12529 " 0.017 2.00e-02 2.50e+03 pdb=" O6 G 12529 " 0.053 2.00e-02 2.50e+03 pdb=" N1 G 12529 " 0.014 2.00e-02 2.50e+03 pdb=" C2 G 12529 " -0.010 2.00e-02 2.50e+03 pdb=" N2 G 12529 " -0.012 2.00e-02 2.50e+03 pdb=" N3 G 12529 " -0.029 2.00e-02 2.50e+03 pdb=" C4 G 12529 " -0.029 2.00e-02 2.50e+03 ... (remaining 12749 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 29257 2.79 - 3.32: 128507 3.32 - 3.85: 302552 3.85 - 4.37: 364612 4.37 - 4.90: 482461 Nonbonded interactions: 1307389 Sorted by model distance: nonbonded pdb=" O HIS G 14 " pdb=" O PHE G 15 " model vdw 2.265 3.040 nonbonded pdb=" N GLY b 234 " pdb=" OP2 G 12599 " model vdw 2.284 2.520 nonbonded pdb=" O2' C 12326 " pdb=" OP1 A 12327 " model vdw 2.288 2.440 nonbonded pdb=" N VAL 8 3 " pdb=" N ILE 8 4 " model vdw 2.301 2.560 nonbonded pdb=" O PRO 8 49 " pdb=" N TYR 8 51 " model vdw 2.301 2.520 ... (remaining 1307384 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.830 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: 0.160 Extract box with map and model: 15.190 Check model and map are aligned: 1.590 Set scattering table: 0.960 Process input model: 528.080 Find NCS groups from input model: 2.980 Set up NCS constraints: 0.390 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:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 555.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8149 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 : 0.007 0.056 158602 Z= 0.391 Angle : 0.985 15.269 237228 Z= 0.656 Chirality : 0.083 0.595 30311 Planarity : 0.007 0.077 12752 Dihedral : 22.377 179.804 90791 Min Nonbonded Distance : 2.265 Molprobity Statistics. All-atom Clashscore : 12.02 Ramachandran Plot: Outliers : 2.06 % Allowed : 11.44 % Favored : 86.51 % Rotamer: Outliers : 0.98 % Allowed : 6.92 % Favored : 92.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -5.12 (0.08), residues: 5780 helix: -4.12 (0.07), residues: 1709 sheet: -2.42 (0.16), residues: 928 loop : -3.35 (0.09), residues: 3143 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.005 TRP b 212 HIS 0.002 0.000 HIS k 29 PHE 0.029 0.005 PHE f 82 TYR 0.054 0.007 TYR B 48 ARG 0.006 0.001 ARG V 5 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2138 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 2091 time to evaluate : 5.784 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: b 38 LYS cc_start: 0.7927 (mtpp) cc_final: 0.7580 (mmmt) REVERT: b 114 GLN cc_start: 0.7865 (tt0) cc_final: 0.7610 (tm-30) REVERT: b 265 PHE cc_start: 0.8566 (m-80) cc_final: 0.8335 (m-80) REVERT: c 30 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8470 (mm-30) REVERT: c 62 LYS cc_start: 0.8579 (mmmt) cc_final: 0.8338 (mtpp) REVERT: c 105 LYS cc_start: 0.8831 (mttt) cc_final: 0.8580 (mtmt) REVERT: c 149 ASN cc_start: 0.8606 (t0) cc_final: 0.8169 (t0) REVERT: c 167 ASN cc_start: 0.8824 (t0) cc_final: 0.8445 (t0) REVERT: c 171 THR cc_start: 0.8313 (m) cc_final: 0.7893 (p) REVERT: c 204 LYS cc_start: 0.8877 (mttp) cc_final: 0.8471 (tmtt) REVERT: d 122 GLU cc_start: 0.7342 (pt0) cc_final: 0.6946 (pp20) REVERT: d 195 GLN cc_start: 0.8417 (tt0) cc_final: 0.7860 (mt0) REVERT: e 36 ASN cc_start: 0.6467 (t0) cc_final: 0.5934 (m-40) REVERT: e 51 ASN cc_start: 0.9203 (t0) cc_final: 0.8951 (t0) REVERT: e 71 LYS cc_start: 0.8057 (ttmm) cc_final: 0.7448 (mttt) REVERT: e 119 LYS cc_start: 0.9247 (mptt) cc_final: 0.8969 (mmtm) REVERT: e 129 MET cc_start: 0.8222 (tmm) cc_final: 0.7470 (tmm) REVERT: e 153 ILE cc_start: 0.8904 (mm) cc_final: 0.8641 (mm) REVERT: f 59 ASP cc_start: 0.8322 (p0) cc_final: 0.8089 (p0) REVERT: f 61 TRP cc_start: 0.7924 (m100) cc_final: 0.7569 (t60) REVERT: g 4 ILE cc_start: 0.8389 (mt) cc_final: 0.8019 (mm) REVERT: g 7 ASP cc_start: 0.7903 (t0) cc_final: 0.7648 (t0) REVERT: g 18 GLN cc_start: 0.8056 (mt0) cc_final: 0.7851 (mt0) REVERT: g 71 LYS cc_start: 0.8146 (mmtt) cc_final: 0.7546 (mttt) REVERT: g 132 PHE cc_start: 0.8575 (m-80) cc_final: 0.8037 (m-10) REVERT: h 62 ARG cc_start: 0.5277 (mtt180) cc_final: 0.4956 (mtt180) REVERT: j 4 PHE cc_start: 0.8822 (t80) cc_final: 0.8602 (t80) REVERT: j 7 LYS cc_start: 0.8519 (mtmm) cc_final: 0.8156 (mmmm) REVERT: j 14 ASP cc_start: 0.7965 (m-30) cc_final: 0.7666 (p0) REVERT: j 44 TYR cc_start: 0.8689 (t80) cc_final: 0.8381 (t80) REVERT: j 136 GLN cc_start: 0.8898 (tt0) cc_final: 0.8397 (tm-30) REVERT: k 7 MET cc_start: 0.8189 (mmt) cc_final: 0.7567 (tpp) REVERT: k 8 LEU cc_start: 0.8823 (mp) cc_final: 0.7924 (mp) REVERT: k 21 CYS cc_start: 0.8202 (t) cc_final: 0.7984 (t) REVERT: k 88 ASN cc_start: 0.7820 (t0) cc_final: 0.7531 (t0) REVERT: k 91 SER cc_start: 0.7256 (m) cc_final: 0.6692 (m) REVERT: k 112 PHE cc_start: 0.8127 (m-80) cc_final: 0.7563 (m-10) REVERT: k 114 LYS cc_start: 0.8746 (mptt) cc_final: 0.8072 (tptt) REVERT: l 3 LEU cc_start: 0.8938 (tp) cc_final: 0.8723 (tp) REVERT: l 48 ARG cc_start: 0.8584 (mtm-85) cc_final: 0.8240 (mtm-85) REVERT: l 78 ARG cc_start: 0.8332 (mtp-110) cc_final: 0.7700 (mtt-85) REVERT: l 79 LEU cc_start: 0.9039 (mm) cc_final: 0.8735 (mm) REVERT: l 82 LEU cc_start: 0.9445 (tp) cc_final: 0.9169 (tt) REVERT: l 91 ASP cc_start: 0.8879 (p0) cc_final: 0.8629 (p0) REVERT: l 110 VAL cc_start: 0.8401 (t) cc_final: 0.8149 (t) REVERT: l 111 ILE cc_start: 0.8270 (mm) cc_final: 0.7988 (mm) REVERT: m 3 GLN cc_start: 0.8501 (mt0) cc_final: 0.7666 (mp10) REVERT: m 9 PHE cc_start: 0.8189 (m-80) cc_final: 0.7884 (m-10) REVERT: m 10 ARG cc_start: 0.8118 (ttp80) cc_final: 0.7890 (ttp80) REVERT: m 11 LYS cc_start: 0.8273 (ptpt) cc_final: 0.7929 (ptpt) REVERT: m 14 LYS cc_start: 0.8570 (ptmm) cc_final: 0.8348 (ptmm) REVERT: m 17 ASN cc_start: 0.7763 (t0) cc_final: 0.6727 (t0) REVERT: m 22 GLN cc_start: 0.7838 (tp-100) cc_final: 0.7548 (tp40) REVERT: n 32 GLU cc_start: 0.8255 (mm-30) cc_final: 0.7497 (tt0) REVERT: n 43 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7959 (mt-10) REVERT: n 46 ARG cc_start: 0.8323 (mtp180) cc_final: 0.8120 (mtp180) REVERT: n 97 ILE cc_start: 0.8840 (mm) cc_final: 0.8591 (mm) REVERT: n 115 LEU cc_start: 0.8697 (mt) cc_final: 0.8311 (mt) REVERT: o 32 PRO cc_start: 0.9299 (OUTLIER) cc_final: 0.9074 (Cg_endo) REVERT: o 80 GLU cc_start: 0.8313 (mt-10) cc_final: 0.8057 (mm-30) REVERT: o 81 ARG cc_start: 0.7036 (ptp-170) cc_final: 0.6780 (mpp80) REVERT: o 94 ARG cc_start: 0.8798 (ptm160) cc_final: 0.8323 (ptm160) REVERT: o 97 PHE cc_start: 0.8933 (m-80) cc_final: 0.8157 (m-10) REVERT: o 104 GLN cc_start: 0.8848 (tt0) cc_final: 0.8402 (tp40) REVERT: p 58 PHE cc_start: 0.8700 (p90) cc_final: 0.7918 (p90) REVERT: p 81 ASP cc_start: 0.8871 (t0) cc_final: 0.8577 (t0) REVERT: p 83 ILE cc_start: 0.8922 (mt) cc_final: 0.8665 (mm) REVERT: q 18 LYS cc_start: 0.9030 (tttp) cc_final: 0.8775 (tttm) REVERT: q 28 SER cc_start: 0.9194 (p) cc_final: 0.8504 (m) REVERT: q 55 GLN cc_start: 0.9143 (mt0) cc_final: 0.8931 (mt0) REVERT: q 96 ASP cc_start: 0.8924 (t70) cc_final: 0.8587 (t0) REVERT: r 78 ARG cc_start: 0.8620 (tpp-160) cc_final: 0.8131 (mmt180) REVERT: r 80 ARG cc_start: 0.8544 (mtm110) cc_final: 0.8228 (mtm-85) REVERT: r 87 GLN cc_start: 0.8756 (tt0) cc_final: 0.8383 (tm-30) REVERT: t 42 GLU cc_start: 0.8606 (tt0) cc_final: 0.8321 (tt0) REVERT: t 80 TRP cc_start: 0.8790 (p-90) cc_final: 0.8349 (p-90) REVERT: u 26 ASN cc_start: 0.8388 (t0) cc_final: 0.7955 (t0) REVERT: u 36 GLU cc_start: 0.7683 (pt0) cc_final: 0.7470 (pt0) REVERT: u 39 ASN cc_start: 0.8951 (t0) cc_final: 0.8686 (t0) REVERT: u 40 LEU cc_start: 0.9254 (pt) cc_final: 0.9043 (pt) REVERT: u 93 ARG cc_start: 0.7815 (mtm180) cc_final: 0.7598 (mtm-85) REVERT: v 12 GLN cc_start: 0.8574 (pp30) cc_final: 0.7982 (pp30) REVERT: v 25 LYS cc_start: 0.8456 (pttm) cc_final: 0.8194 (pttp) REVERT: v 46 LYS cc_start: 0.9276 (tppt) cc_final: 0.9037 (tppp) REVERT: v 71 LYS cc_start: 0.8836 (ptmm) cc_final: 0.8531 (ptmm) REVERT: w 13 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8402 (mt-10) REVERT: w 22 PHE cc_start: 0.8735 (m-80) cc_final: 0.8458 (m-80) REVERT: w 52 ASP cc_start: 0.8740 (t70) cc_final: 0.8304 (t70) REVERT: x 61 LYS cc_start: 0.8574 (mtpt) cc_final: 0.8279 (mttp) REVERT: y 13 GLU cc_start: 0.9269 (pt0) cc_final: 0.8922 (pt0) REVERT: y 29 ARG cc_start: 0.7715 (ptp-170) cc_final: 0.7493 (ptp-170) REVERT: y 31 GLN cc_start: 0.9434 (tt0) cc_final: 0.9035 (tp40) REVERT: y 45 GLN cc_start: 0.8861 (pt0) cc_final: 0.8268 (pp30) REVERT: y 46 VAL cc_start: 0.9107 (t) cc_final: 0.8791 (p) REVERT: y 47 ARG cc_start: 0.8460 (ttp-110) cc_final: 0.7892 (mtm-85) REVERT: y 59 GLU cc_start: 0.9141 (mm-30) cc_final: 0.8836 (mm-30) REVERT: z 53 MET cc_start: 0.7895 (tmm) cc_final: 0.7646 (tmm) REVERT: B 14 MET cc_start: 0.8517 (mtp) cc_final: 0.8108 (mtt) REVERT: B 21 LEU cc_start: 0.7740 (mt) cc_final: 0.7503 (mt) REVERT: B 35 GLU cc_start: 0.7591 (pt0) cc_final: 0.7157 (pt0) REVERT: B 39 ARG cc_start: 0.9004 (mmm160) cc_final: 0.8727 (mmm160) REVERT: B 45 ASP cc_start: 0.8266 (m-30) cc_final: 0.8021 (m-30) REVERT: C 38 PHE cc_start: 0.8305 (t80) cc_final: 0.7672 (t80) REVERT: C 44 GLN cc_start: 0.8210 (tt0) cc_final: 0.7864 (tp40) REVERT: D 12 ARG cc_start: 0.8576 (mmm160) cc_final: 0.8077 (tpt170) REVERT: D 16 HIS cc_start: 0.8601 (m-70) cc_final: 0.8395 (m-70) REVERT: D 35 ARG cc_start: 0.8933 (mtt90) cc_final: 0.8697 (mtp85) REVERT: F 12 ARG cc_start: 0.8197 (mpp-170) cc_final: 0.7686 (mtt90) REVERT: F 16 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8720 (mp) REVERT: F 32 LYS cc_start: 0.8923 (ptpt) cc_final: 0.8350 (pptt) REVERT: G 8 MET cc_start: 0.8023 (mtm) cc_final: 0.7512 (mmm) REVERT: G 17 HIS cc_start: 0.7164 (m90) cc_final: 0.6479 (m90) REVERT: G 21 TYR cc_start: 0.8422 (m-80) cc_final: 0.8147 (m-80) REVERT: G 29 PHE cc_start: 0.7954 (m-80) cc_final: 0.7554 (m-80) REVERT: G 51 GLU cc_start: 0.8287 (tp30) cc_final: 0.7799 (tp30) REVERT: G 55 GLU cc_start: 0.9042 (mt-10) cc_final: 0.8207 (mt-10) REVERT: G 89 PHE cc_start: 0.7800 (m-80) cc_final: 0.7257 (m-80) REVERT: G 92 ASN cc_start: 0.7714 (p0) cc_final: 0.7457 (p0) REVERT: G 166 ASP cc_start: 0.8724 (t0) cc_final: 0.8457 (p0) REVERT: G 183 PHE cc_start: 0.8288 (m-80) cc_final: 0.7581 (m-10) REVERT: H 24 ASN cc_start: 0.9343 (t0) cc_final: 0.9050 (m110) REVERT: H 41 TYR cc_start: 0.8519 (t80) cc_final: 0.8135 (t80) REVERT: H 44 LYS cc_start: 0.9110 (tptp) cc_final: 0.8832 (tppt) REVERT: H 46 LEU cc_start: 0.8769 (mp) cc_final: 0.8354 (pp) REVERT: H 99 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7926 (mm-40) REVERT: H 121 SER cc_start: 0.8206 (p) cc_final: 0.7916 (p) REVERT: H 134 LYS cc_start: 0.9046 (tmmt) cc_final: 0.8573 (tppt) REVERT: H 138 GLN cc_start: 0.9048 (mm-40) cc_final: 0.8777 (mm110) REVERT: H 141 MET cc_start: 0.7692 (tpt) cc_final: 0.7410 (tpp) REVERT: H 151 GLU cc_start: 0.7697 (mp0) cc_final: 0.7244 (mp0) REVERT: H 169 GLU cc_start: 0.7697 (tp30) cc_final: 0.7195 (tm-30) REVERT: I 33 ILE cc_start: 0.7109 (tt) cc_final: 0.6678 (mt) REVERT: I 47 LEU cc_start: 0.6950 (tp) cc_final: 0.6398 (tt) REVERT: I 53 GLN cc_start: 0.8693 (mt0) cc_final: 0.8420 (mt0) REVERT: I 57 LYS cc_start: 0.7433 (ttmt) cc_final: 0.6666 (ttmt) REVERT: I 84 ASN cc_start: 0.9145 (m-40) cc_final: 0.8899 (m-40) REVERT: I 104 MET cc_start: 0.7155 (mmt) cc_final: 0.6821 (mmm) REVERT: I 122 ILE cc_start: 0.8146 (tp) cc_final: 0.7908 (tp) REVERT: I 203 TYR cc_start: 0.8563 (m-80) cc_final: 0.8083 (m-80) REVERT: J 45 VAL cc_start: 0.8734 (t) cc_final: 0.8453 (t) REVERT: J 49 TYR cc_start: 0.8031 (t80) cc_final: 0.7728 (t80) REVERT: J 64 GLU cc_start: 0.9272 (mt-10) cc_final: 0.8633 (mp0) REVERT: J 70 MET cc_start: 0.7818 (mmt) cc_final: 0.7415 (tmm) REVERT: J 94 PHE cc_start: 0.8632 (t80) cc_final: 0.8362 (t80) REVERT: J 96 GLN cc_start: 0.8665 (tm-30) cc_final: 0.8071 (tm-30) REVERT: J 127 TYR cc_start: 0.7436 (m-80) cc_final: 0.6746 (m-80) REVERT: J 155 LYS cc_start: 0.8829 (ptpp) cc_final: 0.8343 (ptpp) REVERT: J 161 GLU cc_start: 0.8613 (pm20) cc_final: 0.8404 (pm20) REVERT: J 162 GLU cc_start: 0.9157 (tm-30) cc_final: 0.8842 (tm-30) REVERT: K 6 ILE cc_start: 0.9113 (mm) cc_final: 0.8875 (mm) REVERT: K 11 HIS cc_start: 0.8779 (t70) cc_final: 0.8494 (t70) REVERT: K 23 GLU cc_start: 0.9185 (tp30) cc_final: 0.8552 (tp30) REVERT: K 65 GLU cc_start: 0.8434 (tt0) cc_final: 0.7579 (tm-30) REVERT: K 90 MET cc_start: 0.8220 (mtp) cc_final: 0.7922 (mmm) REVERT: K 98 GLU cc_start: 0.8580 (pp20) cc_final: 0.8337 (pp20) REVERT: L 24 LYS cc_start: 0.9006 (tppp) cc_final: 0.8717 (tptm) REVERT: M 37 ASN cc_start: 0.8968 (m-40) cc_final: 0.8587 (m110) REVERT: M 58 LEU cc_start: 0.9251 (tp) cc_final: 0.8907 (tt) REVERT: M 68 LYS cc_start: 0.8914 (tppt) cc_final: 0.8403 (tppp) REVERT: M 76 ARG cc_start: 0.9056 (tpt90) cc_final: 0.8001 (tpt90) REVERT: M 85 TYR cc_start: 0.7942 (m-80) cc_final: 0.7399 (m-80) REVERT: M 88 LYS cc_start: 0.8988 (tttp) cc_final: 0.8740 (tttt) REVERT: M 110 MET cc_start: 0.8400 (ptp) cc_final: 0.8027 (ptt) REVERT: M 111 THR cc_start: 0.8650 (p) cc_final: 0.8387 (p) REVERT: N 18 VAL cc_start: 0.7917 (t) cc_final: 0.7699 (t) REVERT: N 34 LEU cc_start: 0.7852 (tp) cc_final: 0.7577 (tt) REVERT: N 63 TYR cc_start: 0.8195 (t80) cc_final: 0.7412 (t80) REVERT: N 106 ASP cc_start: 0.8589 (t0) cc_final: 0.8345 (t0) REVERT: N 119 LYS cc_start: 0.8062 (ptmm) cc_final: 0.7401 (ptmm) REVERT: O 8 ILE cc_start: 0.7539 (mm) cc_final: 0.7169 (tp) REVERT: O 16 ARG cc_start: 0.9135 (mmm-85) cc_final: 0.8913 (mmp80) REVERT: O 52 LEU cc_start: 0.8803 (mt) cc_final: 0.7927 (mt) REVERT: P 97 ARG cc_start: 0.9117 (ttm-80) cc_final: 0.8914 (mtm110) REVERT: Q 9 LYS cc_start: 0.8451 (ttmt) cc_final: 0.8019 (ttpp) REVERT: Q 39 THR cc_start: 0.7893 (OUTLIER) cc_final: 0.7606 (m) REVERT: Q 42 LYS cc_start: 0.8512 (ptmm) cc_final: 0.8279 (ptmm) REVERT: Q 48 LEU cc_start: 0.7570 (mm) cc_final: 0.7186 (mm) REVERT: R 99 GLN cc_start: 0.8491 (mm110) cc_final: 0.7830 (mp10) REVERT: S 22 LYS cc_start: 0.9140 (ptpt) cc_final: 0.8745 (ttpt) REVERT: S 27 LYS cc_start: 0.7997 (ptmm) cc_final: 0.7657 (tppt) REVERT: S 60 ARG cc_start: 0.5342 (tpt170) cc_final: 0.5008 (mmm160) REVERT: S 64 ARG cc_start: 0.8724 (mtt90) cc_final: 0.8068 (mpp80) REVERT: S 72 PHE cc_start: 0.7922 (t80) cc_final: 0.7577 (t80) REVERT: S 84 ARG cc_start: 0.8364 (tmt170) cc_final: 0.7783 (ttp80) REVERT: T 21 THR cc_start: 0.9033 (p) cc_final: 0.8703 (t) REVERT: T 70 LYS cc_start: 0.9161 (tmtt) cc_final: 0.8873 (ttmt) REVERT: T 73 ASP cc_start: 0.7752 (t70) cc_final: 0.7074 (t70) REVERT: T 87 ARG cc_start: 0.8119 (tpp-160) cc_final: 0.7244 (tpm170) REVERT: U 33 ILE cc_start: 0.9158 (pt) cc_final: 0.8071 (pt) REVERT: V 10 ARG cc_start: 0.9440 (tpp80) cc_final: 0.8962 (tpp80) REVERT: V 20 ILE cc_start: 0.8362 (mm) cc_final: 0.8135 (mm) REVERT: V 48 GLU cc_start: 0.9134 (mm-30) cc_final: 0.8808 (mm-30) REVERT: W 24 ASP cc_start: 0.7079 (p0) cc_final: 0.6871 (p0) REVERT: W 53 GLN cc_start: 0.9054 (tm-30) cc_final: 0.8843 (pp30) REVERT: W 60 ARG cc_start: 0.8516 (mtt180) cc_final: 0.7372 (mtt90) REVERT: X 13 HIS cc_start: 0.7831 (p90) cc_final: 0.6995 (t70) REVERT: X 54 ARG cc_start: 0.8587 (ptt-90) cc_final: 0.8132 (mtm-85) REVERT: X 64 GLU cc_start: 0.8705 (pt0) cc_final: 0.8276 (pt0) REVERT: Y 8 LYS cc_start: 0.7747 (mtpt) cc_final: 0.7534 (tttp) REVERT: Y 9 ARG cc_start: 0.8725 (mmm160) cc_final: 0.8223 (mmm-85) REVERT: Y 20 ASN cc_start: 0.8739 (m-40) cc_final: 0.7972 (m-40) REVERT: Y 31 ILE cc_start: 0.9296 (mt) cc_final: 0.9064 (mt) REVERT: Y 35 TYR cc_start: 0.9179 (m-10) cc_final: 0.8766 (m-10) REVERT: Y 67 HIS cc_start: 0.6931 (t70) cc_final: 0.6469 (t-90) REVERT: Y 69 ASN cc_start: 0.7883 (m-40) cc_final: 0.7673 (m110) REVERT: Z 22 CYS cc_start: 0.7554 (p) cc_final: 0.7174 (p) REVERT: Z 27 VAL cc_start: 0.8076 (m) cc_final: 0.7717 (p) REVERT: Z 30 GLU cc_start: 0.8788 (tt0) cc_final: 0.7863 (mm-30) REVERT: Z 43 GLU cc_start: 0.8635 (mt-10) cc_final: 0.8273 (mt-10) REVERT: 8 23 GLN cc_start: 0.7830 (tt0) cc_final: 0.7381 (tt0) REVERT: 8 48 LEU cc_start: 0.8001 (mt) cc_final: 0.7507 (tp) REVERT: 8 51 TYR cc_start: 0.7307 (m-10) cc_final: 0.6870 (m-10) REVERT: 8 81 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8201 (mt-10) REVERT: 8 124 GLN cc_start: 0.8765 (tp40) cc_final: 0.8555 (tp40) outliers start: 47 outliers final: 16 residues processed: 2121 average time/residue: 1.4687 time to fit residues: 5260.6012 Evaluate side-chains 1669 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 1650 time to evaluate : 6.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain g residue 45 GLU Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain o residue 32 PRO Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain L residue 6 ILE Chi-restraints excluded: chain M residue 60 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 97 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 869 optimal weight: 10.0000 chunk 780 optimal weight: 10.0000 chunk 433 optimal weight: 9.9990 chunk 266 optimal weight: 20.0000 chunk 526 optimal weight: 10.0000 chunk 417 optimal weight: 6.9990 chunk 807 optimal weight: 10.0000 chunk 312 optimal weight: 10.0000 chunk 490 optimal weight: 40.0000 chunk 600 optimal weight: 40.0000 chunk 935 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 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 44 ASN b 45 ASN b 59 GLN b 69 ASN b 114 GLN b 141 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 162 GLN b 225 ASN ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 42 ASN c 49 GLN c 134 HIS ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 ASN d 30 GLN f 29 ASN f 142 GLN g 18 GLN g 43 ASN g 133 GLN h 88 HIS j 58 ASN j 131 ASN k 88 ASN ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 99 ASN n 23 ASN n 81 ASN o 34 HIS p 9 GLN p 114 ASN q 55 GLN ** q 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 70 GLN ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 86 GLN ** r 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 7 HIS s 31 GLN t 59 ASN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 72 ASN x 5 GLN y 27 ASN z 8 GLN z 33 HIS B 18 HIS ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 13 ASN F 35 GLN G 167 HIS G 169 HIS H 2 GLN H 5 HIS H 99 GLN ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 73 ASN J 11 GLN ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 85 GLN L 121 ASN N 3 ASN N 30 ASN ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 4 ASN Q 74 GLN ** Q 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 13 HIS ** S 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 GLN T 41 HIS U 9 HIS ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 63 GLN ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 60 GLN Y 74 HIS 8 23 GLN ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8241 moved from start: 0.2506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.118 158602 Z= 0.439 Angle : 0.848 16.938 237228 Z= 0.433 Chirality : 0.048 1.637 30311 Planarity : 0.007 0.068 12752 Dihedral : 23.289 176.531 79265 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 23.47 Ramachandran Plot: Outliers : 0.31 % Allowed : 10.55 % Favored : 89.13 % Rotamer: Outliers : 5.59 % Allowed : 17.22 % Favored : 77.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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: -3.76 (0.10), residues: 5780 helix: -2.20 (0.10), residues: 1765 sheet: -1.93 (0.16), residues: 923 loop : -2.92 (0.10), residues: 3092 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP b 212 HIS 0.012 0.002 HIS E 30 PHE 0.038 0.003 PHE e 19 TYR 0.030 0.003 TYR 8 52 ARG 0.017 0.001 ARG S 62 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2000 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 268 poor density : 1732 time to evaluate : 6.144 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: b 38 LYS cc_start: 0.8378 (mtpp) cc_final: 0.7839 (mmmt) REVERT: b 87 SER cc_start: 0.8931 (p) cc_final: 0.8655 (p) REVERT: b 99 GLU cc_start: 0.7686 (tp30) cc_final: 0.7485 (tp30) REVERT: b 113 ASP cc_start: 0.8344 (t0) cc_final: 0.8141 (t0) REVERT: b 180 MET cc_start: 0.7705 (mtp) cc_final: 0.7492 (mpp) REVERT: c 11 MET cc_start: 0.8562 (mtp) cc_final: 0.8286 (mtm) REVERT: c 62 LYS cc_start: 0.8562 (mmmt) cc_final: 0.8338 (mtpt) REVERT: c 64 GLU cc_start: 0.8747 (OUTLIER) cc_final: 0.8287 (pt0) REVERT: c 94 GLN cc_start: 0.8352 (tm-30) cc_final: 0.8103 (tm-30) REVERT: c 103 ASP cc_start: 0.8178 (t70) cc_final: 0.7944 (t0) REVERT: c 105 LYS cc_start: 0.8872 (mttt) cc_final: 0.8603 (mtmt) REVERT: c 149 ASN cc_start: 0.8681 (t0) cc_final: 0.8468 (t0) REVERT: d 2 GLU cc_start: 0.8668 (OUTLIER) cc_final: 0.8437 (tp30) REVERT: d 22 ASP cc_start: 0.8589 (p0) cc_final: 0.8208 (p0) REVERT: d 61 ARG cc_start: 0.8215 (mtm110) cc_final: 0.7871 (mtm110) REVERT: e 32 LYS cc_start: 0.6431 (pttp) cc_final: 0.6185 (ptpp) REVERT: e 119 LYS cc_start: 0.9306 (mptt) cc_final: 0.9027 (mmtm) REVERT: e 129 MET cc_start: 0.8309 (tmm) cc_final: 0.7695 (tmm) REVERT: e 163 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7968 (pm20) REVERT: f 162 ARG cc_start: 0.7533 (ptm-80) cc_final: 0.7230 (ptm160) REVERT: g 18 GLN cc_start: 0.8127 (mt0) cc_final: 0.7891 (mt0) REVERT: g 123 ARG cc_start: 0.7679 (mtt180) cc_final: 0.7378 (mtt180) REVERT: g 132 PHE cc_start: 0.8115 (m-80) cc_final: 0.7767 (m-10) REVERT: g 135 HIS cc_start: 0.9215 (m170) cc_final: 0.9008 (m170) REVERT: h 62 ARG cc_start: 0.4860 (mtt180) cc_final: 0.4545 (mtt180) REVERT: h 86 MET cc_start: 0.7745 (mtt) cc_final: 0.7328 (mmm) REVERT: j 13 ARG cc_start: 0.8595 (mtm-85) cc_final: 0.8356 (mtm-85) REVERT: j 52 ASP cc_start: 0.7639 (m-30) cc_final: 0.7350 (m-30) REVERT: j 91 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8687 (mm-30) REVERT: j 136 GLN cc_start: 0.9052 (tt0) cc_final: 0.8528 (tm-30) REVERT: k 3 GLN cc_start: 0.7935 (mp-120) cc_final: 0.7619 (mp10) REVERT: k 5 GLN cc_start: 0.8376 (mm-40) cc_final: 0.8127 (mm-40) REVERT: k 32 TYR cc_start: 0.8285 (p90) cc_final: 0.7073 (p90) REVERT: k 114 LYS cc_start: 0.8865 (mptt) cc_final: 0.8216 (tptt) REVERT: l 3 LEU cc_start: 0.9190 (tp) cc_final: 0.8976 (tp) REVERT: l 48 ARG cc_start: 0.8675 (mtm-85) cc_final: 0.8307 (mtm-85) REVERT: l 79 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8858 (mm) REVERT: l 82 LEU cc_start: 0.9540 (tp) cc_final: 0.9245 (tt) REVERT: l 100 ILE cc_start: 0.8942 (tt) cc_final: 0.8604 (mm) REVERT: l 111 ILE cc_start: 0.8394 (mm) cc_final: 0.8058 (mm) REVERT: m 3 GLN cc_start: 0.8552 (mt0) cc_final: 0.7632 (mp10) REVERT: m 14 LYS cc_start: 0.8821 (ptmm) cc_final: 0.8482 (ptmm) REVERT: m 22 GLN cc_start: 0.8169 (tp-100) cc_final: 0.7755 (tm-30) REVERT: m 91 TYR cc_start: 0.8691 (p90) cc_final: 0.8456 (p90) REVERT: m 104 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7444 (mt-10) REVERT: m 110 GLU cc_start: 0.8238 (tm-30) cc_final: 0.7811 (tm-30) REVERT: m 118 LYS cc_start: 0.8896 (mttt) cc_final: 0.8663 (mttm) REVERT: n 32 GLU cc_start: 0.8454 (mm-30) cc_final: 0.8205 (mp0) REVERT: n 97 ILE cc_start: 0.8872 (mm) cc_final: 0.8618 (mm) REVERT: n 115 LEU cc_start: 0.8819 (mt) cc_final: 0.8540 (mt) REVERT: o 80 GLU cc_start: 0.8296 (mt-10) cc_final: 0.8001 (mm-30) REVERT: o 81 ARG cc_start: 0.7042 (ptp-170) cc_final: 0.6704 (mpp80) REVERT: o 87 ILE cc_start: 0.8319 (mm) cc_final: 0.8065 (mt) REVERT: o 94 ARG cc_start: 0.8889 (ptm160) cc_final: 0.8006 (ptm160) REVERT: o 97 PHE cc_start: 0.8820 (m-80) cc_final: 0.8118 (m-10) REVERT: o 98 GLN cc_start: 0.8581 (tp40) cc_final: 0.8136 (tp40) REVERT: o 104 GLN cc_start: 0.8668 (tt0) cc_final: 0.8192 (tp40) REVERT: p 50 ARG cc_start: 0.8130 (mtt180) cc_final: 0.7807 (ptm160) REVERT: p 83 ILE cc_start: 0.9214 (mt) cc_final: 0.8886 (mm) REVERT: q 19 GLN cc_start: 0.9234 (mp10) cc_final: 0.8826 (mp10) REVERT: q 23 TYR cc_start: 0.8495 (m-10) cc_final: 0.8196 (m-10) REVERT: q 80 ASN cc_start: 0.8648 (t0) cc_final: 0.8418 (m-40) REVERT: q 88 GLU cc_start: 0.8552 (mm-30) cc_final: 0.7852 (mp0) REVERT: s 8 ARG cc_start: 0.7918 (mtp-110) cc_final: 0.7690 (mtp180) REVERT: s 86 MET cc_start: 0.8813 (tmm) cc_final: 0.8609 (tmm) REVERT: s 94 ASP cc_start: 0.7888 (m-30) cc_final: 0.7607 (m-30) REVERT: t 5 GLU cc_start: 0.8459 (tm-30) cc_final: 0.7821 (tm-30) REVERT: t 28 ASN cc_start: 0.8639 (m110) cc_final: 0.8244 (p0) REVERT: t 40 LYS cc_start: 0.8456 (mttt) cc_final: 0.8049 (mtpt) REVERT: t 48 GLN cc_start: 0.8926 (mt0) cc_final: 0.8565 (mt0) REVERT: t 80 TRP cc_start: 0.8942 (p-90) cc_final: 0.8333 (p-90) REVERT: u 26 ASN cc_start: 0.8425 (t0) cc_final: 0.7884 (t0) REVERT: u 36 GLU cc_start: 0.7928 (pt0) cc_final: 0.7642 (pt0) REVERT: u 39 ASN cc_start: 0.8919 (t0) cc_final: 0.8556 (t0) REVERT: u 40 LEU cc_start: 0.8839 (pt) cc_final: 0.8412 (tt) REVERT: u 84 PHE cc_start: 0.7789 (m-80) cc_final: 0.7401 (m-80) REVERT: u 85 ARG cc_start: 0.7319 (ptt180) cc_final: 0.6558 (ptt180) REVERT: v 1 MET cc_start: 0.8332 (tmm) cc_final: 0.7915 (tmm) REVERT: v 7 GLU cc_start: 0.7559 (tt0) cc_final: 0.7163 (tt0) REVERT: v 12 GLN cc_start: 0.8618 (pp30) cc_final: 0.7891 (pp30) REVERT: v 26 PHE cc_start: 0.8300 (p90) cc_final: 0.7798 (p90) REVERT: v 41 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7720 (mt-10) REVERT: v 50 MET cc_start: 0.8912 (mtp) cc_final: 0.8462 (mtm) REVERT: v 71 LYS cc_start: 0.8796 (ptmm) cc_final: 0.8417 (ptmm) REVERT: v 72 VAL cc_start: 0.8885 (OUTLIER) cc_final: 0.8673 (p) REVERT: v 78 GLN cc_start: 0.8029 (mt0) cc_final: 0.7723 (mt0) REVERT: w 22 PHE cc_start: 0.8792 (m-80) cc_final: 0.8486 (m-80) REVERT: x 61 LYS cc_start: 0.8604 (mtpt) cc_final: 0.8242 (mtpp) REVERT: y 13 GLU cc_start: 0.9461 (pt0) cc_final: 0.9154 (pt0) REVERT: y 31 GLN cc_start: 0.9395 (tt0) cc_final: 0.8977 (tp40) REVERT: y 45 GLN cc_start: 0.8905 (pt0) cc_final: 0.8472 (pp30) REVERT: y 46 VAL cc_start: 0.9152 (t) cc_final: 0.8843 (p) REVERT: y 47 ARG cc_start: 0.8670 (ttp-110) cc_final: 0.8211 (mtm-85) REVERT: y 59 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8771 (mm-30) REVERT: B 21 LEU cc_start: 0.7771 (mt) cc_final: 0.7503 (mt) REVERT: B 39 ARG cc_start: 0.8987 (mmm160) cc_final: 0.8755 (mmm160) REVERT: C 37 LYS cc_start: 0.9002 (mtpp) cc_final: 0.8488 (mmmt) REVERT: C 43 ARG cc_start: 0.7251 (mmm160) cc_final: 0.7044 (mmm160) REVERT: D 12 ARG cc_start: 0.8685 (mmm160) cc_final: 0.8199 (tpt170) REVERT: D 16 HIS cc_start: 0.8424 (m-70) cc_final: 0.8203 (m-70) REVERT: F 1 MET cc_start: 0.7098 (OUTLIER) cc_final: 0.6865 (ptm) REVERT: G 8 MET cc_start: 0.8423 (mtm) cc_final: 0.7702 (mmm) REVERT: G 20 ARG cc_start: 0.8762 (ptt180) cc_final: 0.8342 (ptt-90) REVERT: G 21 TYR cc_start: 0.8544 (m-80) cc_final: 0.7877 (m-80) REVERT: G 29 PHE cc_start: 0.8097 (m-80) cc_final: 0.7806 (m-80) REVERT: G 41 ASN cc_start: 0.9282 (t0) cc_final: 0.9003 (t0) REVERT: G 71 THR cc_start: 0.7389 (t) cc_final: 0.7099 (m) REVERT: G 169 HIS cc_start: 0.8560 (p90) cc_final: 0.8218 (p-80) REVERT: G 183 PHE cc_start: 0.8394 (m-80) cc_final: 0.8010 (m-10) REVERT: H 24 ASN cc_start: 0.9447 (t0) cc_final: 0.9177 (m-40) REVERT: H 33 ASP cc_start: 0.8547 (m-30) cc_final: 0.7986 (m-30) REVERT: H 41 TYR cc_start: 0.8389 (t80) cc_final: 0.8119 (t80) REVERT: H 44 LYS cc_start: 0.9273 (tptp) cc_final: 0.9012 (tppt) REVERT: H 99 GLN cc_start: 0.8037 (mm110) cc_final: 0.7802 (mm110) REVERT: H 141 MET cc_start: 0.7769 (tpt) cc_final: 0.7422 (tpp) REVERT: H 166 TRP cc_start: 0.8269 (p-90) cc_final: 0.7560 (p-90) REVERT: H 169 GLU cc_start: 0.7791 (tp30) cc_final: 0.7465 (tm-30) REVERT: I 13 ARG cc_start: 0.8650 (ttm-80) cc_final: 0.8157 (ttt90) REVERT: I 47 LEU cc_start: 0.7197 (tp) cc_final: 0.6953 (tp) REVERT: I 57 LYS cc_start: 0.7600 (ttmt) cc_final: 0.6937 (ttpt) REVERT: I 73 ASN cc_start: 0.9562 (m-40) cc_final: 0.9331 (m-40) REVERT: I 84 ASN cc_start: 0.9107 (m-40) cc_final: 0.8842 (m-40) REVERT: I 196 GLU cc_start: 0.8757 (mp0) cc_final: 0.8478 (mp0) REVERT: I 203 TYR cc_start: 0.8674 (m-80) cc_final: 0.8060 (m-80) REVERT: J 61 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8728 (tppt) REVERT: J 64 GLU cc_start: 0.9269 (mt-10) cc_final: 0.8752 (mp0) REVERT: J 96 GLN cc_start: 0.8584 (tm-30) cc_final: 0.8162 (tm-30) REVERT: J 110 MET cc_start: 0.8125 (mpp) cc_final: 0.7813 (mpp) REVERT: J 127 TYR cc_start: 0.7302 (m-80) cc_final: 0.6556 (m-80) REVERT: J 150 GLU cc_start: 0.8658 (mp0) cc_final: 0.8215 (pm20) REVERT: J 162 GLU cc_start: 0.9323 (tm-30) cc_final: 0.8975 (tm-30) REVERT: K 23 GLU cc_start: 0.9207 (tp30) cc_final: 0.8707 (tp30) REVERT: K 59 TYR cc_start: 0.8328 (m-80) cc_final: 0.7107 (m-80) REVERT: L 49 LEU cc_start: 0.9289 (tp) cc_final: 0.9052 (tp) REVERT: L 125 ASP cc_start: 0.8277 (m-30) cc_final: 0.8073 (m-30) REVERT: L 134 VAL cc_start: 0.8715 (t) cc_final: 0.8076 (t) REVERT: L 138 GLU cc_start: 0.8868 (mt-10) cc_final: 0.8419 (mt-10) REVERT: M 25 THR cc_start: 0.8276 (m) cc_final: 0.7989 (t) REVERT: M 37 ASN cc_start: 0.8955 (m-40) cc_final: 0.8698 (m-40) REVERT: M 68 LYS cc_start: 0.8832 (tppt) cc_final: 0.8539 (tppt) REVERT: M 76 ARG cc_start: 0.8861 (tpt90) cc_final: 0.7988 (tpt90) REVERT: M 85 TYR cc_start: 0.8032 (m-80) cc_final: 0.7469 (m-80) REVERT: N 34 LEU cc_start: 0.7541 (tp) cc_final: 0.7319 (tt) REVERT: N 44 ARG cc_start: 0.6252 (OUTLIER) cc_final: 0.5978 (ptt-90) REVERT: N 45 MET cc_start: 0.7543 (ptt) cc_final: 0.7319 (ptt) REVERT: N 87 MET cc_start: 0.6898 (ppp) cc_final: 0.6638 (pmm) REVERT: N 112 ARG cc_start: 0.8117 (ptm160) cc_final: 0.7882 (ptt180) REVERT: N 119 LYS cc_start: 0.7883 (ptmm) cc_final: 0.7284 (ptmm) REVERT: O 8 ILE cc_start: 0.7173 (mm) cc_final: 0.6859 (tp) REVERT: O 15 HIS cc_start: 0.8922 (p90) cc_final: 0.8429 (p-80) REVERT: O 16 ARG cc_start: 0.9191 (mmm-85) cc_final: 0.8980 (mmp80) REVERT: O 63 ASP cc_start: 0.7364 (t0) cc_final: 0.6596 (t0) REVERT: P 14 GLN cc_start: 0.8895 (mp10) cc_final: 0.8652 (mp10) REVERT: Q 42 LYS cc_start: 0.8510 (ptmm) cc_final: 0.8301 (ptmm) REVERT: Q 48 LEU cc_start: 0.7912 (mm) cc_final: 0.7572 (mm) REVERT: Q 111 GLN cc_start: 0.7586 (mt0) cc_final: 0.7214 (mt0) REVERT: R 27 THR cc_start: 0.9438 (OUTLIER) cc_final: 0.9151 (p) REVERT: R 28 ARG cc_start: 0.8230 (mmp80) cc_final: 0.7839 (mmm160) REVERT: R 72 ILE cc_start: 0.9361 (mm) cc_final: 0.9131 (mm) REVERT: R 82 LEU cc_start: 0.8825 (tp) cc_final: 0.8597 (tp) REVERT: S 22 LYS cc_start: 0.9144 (ptpt) cc_final: 0.8730 (ttpt) REVERT: S 27 LYS cc_start: 0.8014 (ptmm) cc_final: 0.7507 (tptm) REVERT: S 60 ARG cc_start: 0.5625 (tpt170) cc_final: 0.4973 (mmm160) REVERT: S 72 PHE cc_start: 0.8075 (t80) cc_final: 0.7667 (t80) REVERT: S 75 LYS cc_start: 0.9090 (tppt) cc_final: 0.8627 (tppt) REVERT: T 21 THR cc_start: 0.9012 (p) cc_final: 0.8784 (t) REVERT: T 63 ARG cc_start: 0.9295 (tpt-90) cc_final: 0.9055 (mmm160) REVERT: T 73 ASP cc_start: 0.7753 (OUTLIER) cc_final: 0.7357 (t70) REVERT: V 10 ARG cc_start: 0.9270 (tpp80) cc_final: 0.8664 (tpp80) REVERT: V 31 PRO cc_start: 0.9213 (Cg_exo) cc_final: 0.8873 (Cg_endo) REVERT: V 59 GLU cc_start: 0.7841 (tp30) cc_final: 0.7130 (tp30) REVERT: V 72 TRP cc_start: 0.8605 (m100) cc_final: 0.8283 (m100) REVERT: W 60 ARG cc_start: 0.8539 (mtt180) cc_final: 0.7643 (mtt90) REVERT: X 13 HIS cc_start: 0.8269 (p90) cc_final: 0.7359 (t70) REVERT: X 19 GLU cc_start: 0.8774 (tm-30) cc_final: 0.8553 (tm-30) REVERT: X 64 GLU cc_start: 0.8759 (pt0) cc_final: 0.8125 (pt0) REVERT: Y 8 LYS cc_start: 0.7394 (mtpt) cc_final: 0.7150 (mttt) REVERT: Y 14 GLU cc_start: 0.8238 (tp30) cc_final: 0.7925 (tp30) REVERT: Y 35 TYR cc_start: 0.9239 (m-10) cc_final: 0.8789 (m-10) REVERT: Y 51 ASN cc_start: 0.9175 (m110) cc_final: 0.8841 (m110) REVERT: Z 30 GLU cc_start: 0.8849 (tt0) cc_final: 0.7819 (mm-30) REVERT: Z 34 ARG cc_start: 0.6008 (OUTLIER) cc_final: 0.5038 (ttp-170) REVERT: Z 39 LYS cc_start: 0.9055 (mtpt) cc_final: 0.8767 (mtpt) REVERT: Z 43 GLU cc_start: 0.9058 (mt-10) cc_final: 0.8592 (mt-10) REVERT: 8 48 LEU cc_start: 0.8264 (mt) cc_final: 0.7999 (tp) REVERT: 8 132 ARG cc_start: 0.4650 (OUTLIER) cc_final: 0.4007 (pmt-80) outliers start: 268 outliers final: 189 residues processed: 1838 average time/residue: 1.3414 time to fit residues: 4199.1187 Evaluate side-chains 1793 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1593 time to evaluate : 5.412 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 218 THR Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 5 VAL Chi-restraints excluded: chain c residue 8 LYS Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 187 LEU Chi-restraints excluded: chain d residue 2 GLU Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 168 ASP Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain f residue 78 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 152 ARG Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain j residue 139 VAL Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 95 LEU Chi-restraints excluded: chain m residue 115 GLU Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 32 LEU Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 16 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain B residue 29 VAL Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 22 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain E residue 33 THR Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 13 ASN Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 30 GLU Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 76 ILE Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 89 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 61 LYS Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Y residue 79 THR Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 519 optimal weight: 6.9990 chunk 290 optimal weight: 7.9990 chunk 778 optimal weight: 10.0000 chunk 636 optimal weight: 20.0000 chunk 258 optimal weight: 30.0000 chunk 937 optimal weight: 20.0000 chunk 1012 optimal weight: 10.0000 chunk 834 optimal weight: 10.0000 chunk 929 optimal weight: 8.9990 chunk 319 optimal weight: 4.9990 chunk 751 optimal weight: 10.0000 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 36 ASN b 114 GLN ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 148 GLN c 185 ASN f 21 GLN ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 130 HIS ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 91 GLN s 15 GLN s 31 GLN t 48 GLN v 87 GLN ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 125 ASN ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS S 65 GLN ** T 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 79 GLN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 12 GLN Y 20 ASN Y 60 GLN ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8233 moved from start: 0.3094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.093 158602 Z= 0.352 Angle : 0.735 17.243 237228 Z= 0.377 Chirality : 0.042 1.154 30311 Planarity : 0.006 0.076 12752 Dihedral : 23.485 178.016 79248 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 22.63 Ramachandran Plot: Outliers : 0.22 % Allowed : 11.59 % Favored : 88.18 % Rotamer: Outliers : 7.05 % Allowed : 20.28 % Favored : 72.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -3.31 (0.10), residues: 5780 helix: -1.57 (0.11), residues: 1796 sheet: -1.86 (0.16), residues: 960 loop : -2.75 (0.10), residues: 3024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP S 41 HIS 0.021 0.002 HIS G 169 PHE 0.024 0.002 PHE O 13 TYR 0.025 0.003 TYR e 21 ARG 0.040 0.001 ARG Q 13 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2012 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1674 time to evaluate : 6.246 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 87 SER cc_start: 0.8862 (p) cc_final: 0.8593 (p) REVERT: b 99 GLU cc_start: 0.7992 (tp30) cc_final: 0.7523 (tp30) REVERT: b 113 ASP cc_start: 0.8407 (t0) cc_final: 0.8195 (t0) REVERT: b 160 TYR cc_start: 0.8662 (p90) cc_final: 0.8448 (p90) REVERT: b 180 MET cc_start: 0.7629 (mtp) cc_final: 0.7378 (mpp) REVERT: b 191 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8705 (mt) REVERT: b 224 MET cc_start: 0.8346 (mmt) cc_final: 0.8115 (mmt) REVERT: c 39 ASP cc_start: 0.8095 (p0) cc_final: 0.7558 (p0) REVERT: c 62 LYS cc_start: 0.8547 (mmmt) cc_final: 0.8272 (mtpt) REVERT: c 64 GLU cc_start: 0.8757 (OUTLIER) cc_final: 0.8409 (pt0) REVERT: c 94 GLN cc_start: 0.8264 (tm-30) cc_final: 0.7977 (tm-30) REVERT: c 99 GLU cc_start: 0.8410 (mm-30) cc_final: 0.7568 (tp30) REVERT: c 103 ASP cc_start: 0.8129 (t0) cc_final: 0.7916 (t0) REVERT: c 105 LYS cc_start: 0.8832 (mttt) cc_final: 0.8579 (mtmt) REVERT: c 108 ASP cc_start: 0.8505 (m-30) cc_final: 0.7685 (m-30) REVERT: c 149 ASN cc_start: 0.8538 (t0) cc_final: 0.8254 (t0) REVERT: c 167 ASN cc_start: 0.9139 (t0) cc_final: 0.8887 (t0) REVERT: c 169 ARG cc_start: 0.8333 (ttp-170) cc_final: 0.7417 (ttp-110) REVERT: c 173 GLN cc_start: 0.8042 (pm20) cc_final: 0.7817 (pm20) REVERT: d 22 ASP cc_start: 0.8520 (p0) cc_final: 0.8063 (p0) REVERT: d 61 ARG cc_start: 0.8213 (mtm110) cc_final: 0.7923 (mtm110) REVERT: d 147 LEU cc_start: 0.8675 (tp) cc_final: 0.8421 (tp) REVERT: e 10 GLU cc_start: 0.8630 (OUTLIER) cc_final: 0.8359 (tt0) REVERT: e 16 MET cc_start: 0.8098 (tmm) cc_final: 0.7863 (tmm) REVERT: e 25 MET cc_start: 0.9145 (mmp) cc_final: 0.8739 (mmt) REVERT: e 36 ASN cc_start: 0.7324 (t0) cc_final: 0.5873 (m110) REVERT: e 71 LYS cc_start: 0.7812 (mttt) cc_final: 0.7341 (mmmt) REVERT: e 129 MET cc_start: 0.8256 (tmm) cc_final: 0.7592 (tmm) REVERT: e 173 ASP cc_start: 0.8511 (p0) cc_final: 0.8149 (p0) REVERT: f 72 ASN cc_start: 0.9233 (t0) cc_final: 0.8984 (t0) REVERT: g 17 ASP cc_start: 0.6640 (p0) cc_final: 0.6326 (p0) REVERT: g 132 PHE cc_start: 0.8206 (m-80) cc_final: 0.7949 (m-10) REVERT: h 86 MET cc_start: 0.7778 (mtt) cc_final: 0.7409 (mmm) REVERT: j 52 ASP cc_start: 0.7430 (m-30) cc_final: 0.7006 (t0) REVERT: j 91 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8729 (mm-30) REVERT: j 136 GLN cc_start: 0.9111 (tt0) cc_final: 0.8562 (tm-30) REVERT: k 5 GLN cc_start: 0.8282 (mm-40) cc_final: 0.7882 (mm110) REVERT: k 6 THR cc_start: 0.8772 (OUTLIER) cc_final: 0.8419 (m) REVERT: k 112 PHE cc_start: 0.8577 (m-80) cc_final: 0.8377 (m-80) REVERT: k 114 LYS cc_start: 0.8750 (mptt) cc_final: 0.8122 (tptt) REVERT: l 48 ARG cc_start: 0.8699 (mtm-85) cc_final: 0.8296 (mtm-85) REVERT: l 79 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8899 (mm) REVERT: l 82 LEU cc_start: 0.9535 (tp) cc_final: 0.9186 (tt) REVERT: l 96 LYS cc_start: 0.9256 (OUTLIER) cc_final: 0.8733 (mmtp) REVERT: l 100 ILE cc_start: 0.8883 (tt) cc_final: 0.8330 (mm) REVERT: l 111 ILE cc_start: 0.8143 (mm) cc_final: 0.7849 (mm) REVERT: m 3 GLN cc_start: 0.8509 (mt0) cc_final: 0.7642 (mp10) REVERT: m 14 LYS cc_start: 0.8723 (ptmm) cc_final: 0.8471 (ptmm) REVERT: m 22 GLN cc_start: 0.8101 (tp-100) cc_final: 0.7745 (tp40) REVERT: m 91 TYR cc_start: 0.8765 (p90) cc_final: 0.8504 (p90) REVERT: m 106 ASP cc_start: 0.7004 (t0) cc_final: 0.6519 (t0) REVERT: m 110 GLU cc_start: 0.8106 (tm-30) cc_final: 0.7753 (tm-30) REVERT: m 115 GLU cc_start: 0.8678 (mp0) cc_final: 0.8359 (mp0) REVERT: m 118 LYS cc_start: 0.8928 (mttt) cc_final: 0.8580 (mttm) REVERT: m 136 MET cc_start: 0.5822 (mtm) cc_final: 0.5350 (ttm) REVERT: n 74 GLU cc_start: 0.8640 (mm-30) cc_final: 0.8243 (mm-30) REVERT: n 115 LEU cc_start: 0.8885 (mt) cc_final: 0.8676 (mt) REVERT: o 61 GLN cc_start: 0.8346 (tp-100) cc_final: 0.8029 (pm20) REVERT: o 80 GLU cc_start: 0.8364 (mt-10) cc_final: 0.7982 (mm-30) REVERT: o 97 PHE cc_start: 0.8814 (m-80) cc_final: 0.8432 (m-10) REVERT: q 19 GLN cc_start: 0.9227 (mp10) cc_final: 0.8767 (mp10) REVERT: q 23 TYR cc_start: 0.8358 (m-10) cc_final: 0.8047 (m-80) REVERT: q 55 GLN cc_start: 0.9218 (mt0) cc_final: 0.8906 (mt0) REVERT: q 77 LYS cc_start: 0.9273 (mmmt) cc_final: 0.9041 (mmmt) REVERT: q 80 ASN cc_start: 0.8651 (t0) cc_final: 0.8369 (m-40) REVERT: r 60 LYS cc_start: 0.9229 (mtpp) cc_final: 0.8989 (mttp) REVERT: r 62 GLU cc_start: 0.8320 (tp30) cc_final: 0.7922 (tp30) REVERT: r 71 LYS cc_start: 0.8306 (ttmt) cc_final: 0.7903 (tttt) REVERT: r 80 ARG cc_start: 0.8425 (mtm110) cc_final: 0.8066 (mtm110) REVERT: r 85 LYS cc_start: 0.8448 (ttmt) cc_final: 0.8041 (ttmt) REVERT: s 52 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7325 (pp20) REVERT: s 88 ARG cc_start: 0.8898 (mmm160) cc_final: 0.8343 (mmm160) REVERT: t 28 ASN cc_start: 0.8658 (m110) cc_final: 0.8369 (p0) REVERT: t 33 LYS cc_start: 0.8787 (tttt) cc_final: 0.7517 (pttp) REVERT: t 40 LYS cc_start: 0.8479 (mttt) cc_final: 0.8150 (mttt) REVERT: t 56 GLU cc_start: 0.8189 (mt-10) cc_final: 0.7823 (mm-30) REVERT: t 79 ASP cc_start: 0.9621 (m-30) cc_final: 0.9387 (m-30) REVERT: t 80 TRP cc_start: 0.8953 (p-90) cc_final: 0.8488 (p-90) REVERT: u 26 ASN cc_start: 0.8468 (t0) cc_final: 0.7922 (t0) REVERT: u 39 ASN cc_start: 0.9040 (t0) cc_final: 0.8724 (t0) REVERT: u 40 LEU cc_start: 0.8869 (pt) cc_final: 0.8459 (tt) REVERT: u 68 ASN cc_start: 0.8143 (OUTLIER) cc_final: 0.7509 (t0) REVERT: v 1 MET cc_start: 0.8399 (tmm) cc_final: 0.7803 (tmm) REVERT: v 12 GLN cc_start: 0.8663 (pp30) cc_final: 0.7865 (pp30) REVERT: v 26 PHE cc_start: 0.8318 (p90) cc_final: 0.7946 (p90) REVERT: v 41 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7597 (mt-10) REVERT: v 50 MET cc_start: 0.8982 (mtp) cc_final: 0.8667 (mtp) REVERT: v 71 LYS cc_start: 0.8799 (ptmm) cc_final: 0.8461 (ptmm) REVERT: w 52 ASP cc_start: 0.8738 (t70) cc_final: 0.8288 (t70) REVERT: x 61 LYS cc_start: 0.8634 (mtpt) cc_final: 0.8256 (mtpp) REVERT: y 13 GLU cc_start: 0.9479 (pt0) cc_final: 0.9180 (pt0) REVERT: y 31 GLN cc_start: 0.9430 (tt0) cc_final: 0.9013 (tp40) REVERT: y 59 GLU cc_start: 0.9089 (mm-30) cc_final: 0.8806 (mm-30) REVERT: z 53 MET cc_start: 0.8120 (tmm) cc_final: 0.7808 (tmm) REVERT: B 9 ARG cc_start: 0.7886 (mpt-90) cc_final: 0.7675 (mtt90) REVERT: B 21 LEU cc_start: 0.7903 (mt) cc_final: 0.7600 (mt) REVERT: C 37 LYS cc_start: 0.8868 (mtpp) cc_final: 0.8371 (mmmt) REVERT: C 50 GLU cc_start: 0.8694 (pm20) cc_final: 0.8437 (pm20) REVERT: D 12 ARG cc_start: 0.8628 (mmm160) cc_final: 0.8088 (tpt170) REVERT: D 18 PHE cc_start: 0.8924 (t80) cc_final: 0.8688 (t80) REVERT: E 61 LEU cc_start: 0.8597 (OUTLIER) cc_final: 0.8261 (pp) REVERT: F 32 LYS cc_start: 0.8901 (ptpt) cc_final: 0.8427 (pptt) REVERT: F 36 ARG cc_start: 0.7553 (ttm170) cc_final: 0.7099 (ttp-170) REVERT: G 8 MET cc_start: 0.8545 (mtm) cc_final: 0.8331 (mtm) REVERT: G 17 HIS cc_start: 0.7312 (m90) cc_final: 0.6812 (m90) REVERT: G 20 ARG cc_start: 0.8792 (ptt180) cc_final: 0.8512 (ptt-90) REVERT: G 29 PHE cc_start: 0.8183 (m-80) cc_final: 0.7894 (m-80) REVERT: G 71 THR cc_start: 0.7400 (t) cc_final: 0.7130 (m) REVERT: G 103 TRP cc_start: 0.8529 (t-100) cc_final: 0.8155 (t-100) REVERT: H 24 ASN cc_start: 0.9455 (t0) cc_final: 0.9199 (m-40) REVERT: H 41 TYR cc_start: 0.8472 (t80) cc_final: 0.8145 (t80) REVERT: H 44 LYS cc_start: 0.9269 (tptp) cc_final: 0.9035 (tptp) REVERT: H 89 VAL cc_start: 0.9263 (OUTLIER) cc_final: 0.8686 (p) REVERT: H 99 GLN cc_start: 0.8006 (mm110) cc_final: 0.7805 (mm-40) REVERT: H 151 GLU cc_start: 0.7780 (mp0) cc_final: 0.6985 (mp0) REVERT: H 169 GLU cc_start: 0.7720 (tp30) cc_final: 0.7055 (tm-30) REVERT: H 171 ARG cc_start: 0.6813 (ptm160) cc_final: 0.6568 (ttp80) REVERT: I 47 LEU cc_start: 0.7322 (tp) cc_final: 0.7074 (tp) REVERT: I 53 GLN cc_start: 0.8381 (mt0) cc_final: 0.8144 (mt0) REVERT: I 57 LYS cc_start: 0.7757 (ttmt) cc_final: 0.7285 (tptm) REVERT: I 73 ASN cc_start: 0.9519 (m-40) cc_final: 0.9275 (m110) REVERT: I 84 ASN cc_start: 0.9022 (m-40) cc_final: 0.8762 (m-40) REVERT: I 90 LEU cc_start: 0.9340 (mm) cc_final: 0.9094 (mm) REVERT: I 104 MET cc_start: 0.7822 (mmt) cc_final: 0.7611 (mmm) REVERT: I 203 TYR cc_start: 0.8507 (m-80) cc_final: 0.7845 (m-80) REVERT: J 44 ARG cc_start: 0.8395 (ptt90) cc_final: 0.8049 (ptt180) REVERT: J 64 GLU cc_start: 0.9373 (mt-10) cc_final: 0.8907 (mp0) REVERT: J 96 GLN cc_start: 0.8603 (tm-30) cc_final: 0.8240 (tm-30) REVERT: J 150 GLU cc_start: 0.8694 (mp0) cc_final: 0.8369 (pm20) REVERT: J 162 GLU cc_start: 0.9356 (tm-30) cc_final: 0.9056 (tm-30) REVERT: K 5 GLU cc_start: 0.8302 (mp0) cc_final: 0.7840 (mp0) REVERT: K 23 GLU cc_start: 0.9261 (tp30) cc_final: 0.8765 (tp30) REVERT: K 45 ARG cc_start: 0.8015 (ttp80) cc_final: 0.7367 (ttp80) REVERT: K 59 TYR cc_start: 0.8325 (m-80) cc_final: 0.7956 (m-80) REVERT: K 79 ARG cc_start: 0.6632 (tpt90) cc_final: 0.6307 (tpt90) REVERT: K 89 VAL cc_start: 0.8823 (t) cc_final: 0.8591 (t) REVERT: K 90 MET cc_start: 0.7701 (mmm) cc_final: 0.7441 (mmm) REVERT: L 105 GLU cc_start: 0.7270 (mt-10) cc_final: 0.6773 (tp30) REVERT: L 125 ASP cc_start: 0.8448 (m-30) cc_final: 0.8033 (m-30) REVERT: L 134 VAL cc_start: 0.8544 (t) cc_final: 0.7985 (t) REVERT: L 138 GLU cc_start: 0.8950 (mt-10) cc_final: 0.8525 (mt-10) REVERT: M 12 ARG cc_start: 0.8687 (mmm-85) cc_final: 0.8305 (mmm-85) REVERT: M 32 LYS cc_start: 0.9058 (mttm) cc_final: 0.8521 (mtmm) REVERT: M 37 ASN cc_start: 0.8985 (m-40) cc_final: 0.8703 (m110) REVERT: M 59 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7432 (pm20) REVERT: M 68 LYS cc_start: 0.8640 (tppt) cc_final: 0.8286 (tppt) REVERT: M 76 ARG cc_start: 0.8679 (tpt90) cc_final: 0.7863 (tpt90) REVERT: M 85 TYR cc_start: 0.7969 (m-80) cc_final: 0.7526 (m-80) REVERT: N 44 ARG cc_start: 0.6298 (OUTLIER) cc_final: 0.5959 (ptt-90) REVERT: N 45 MET cc_start: 0.7887 (ptt) cc_final: 0.7681 (ptt) REVERT: N 51 LEU cc_start: 0.8186 (OUTLIER) cc_final: 0.7981 (tp) REVERT: N 61 ASP cc_start: 0.8266 (p0) cc_final: 0.8020 (t0) REVERT: N 87 MET cc_start: 0.7015 (ppp) cc_final: 0.6198 (tmm) REVERT: N 109 GLN cc_start: 0.8880 (tp40) cc_final: 0.8567 (tp-100) REVERT: N 119 LYS cc_start: 0.8084 (ptmm) cc_final: 0.7505 (ptmm) REVERT: O 8 ILE cc_start: 0.7244 (mm) cc_final: 0.6936 (tp) REVERT: O 15 HIS cc_start: 0.8815 (p90) cc_final: 0.8441 (p-80) REVERT: O 63 ASP cc_start: 0.6993 (t0) cc_final: 0.6495 (t0) REVERT: O 64 GLN cc_start: 0.7396 (mt0) cc_final: 0.7054 (mm-40) REVERT: Q 13 ARG cc_start: 0.7547 (tpm170) cc_final: 0.6866 (tpm170) REVERT: Q 45 ASN cc_start: 0.9177 (m-40) cc_final: 0.8955 (m-40) REVERT: Q 48 LEU cc_start: 0.7908 (mm) cc_final: 0.7573 (mm) REVERT: Q 111 GLN cc_start: 0.7603 (mt0) cc_final: 0.7209 (mt0) REVERT: R 13 HIS cc_start: 0.7214 (m-70) cc_final: 0.6956 (m-70) REVERT: R 28 ARG cc_start: 0.8489 (mmp80) cc_final: 0.7896 (mmp80) REVERT: R 72 ILE cc_start: 0.9356 (mm) cc_final: 0.9115 (mm) REVERT: R 82 LEU cc_start: 0.8968 (tp) cc_final: 0.8753 (tp) REVERT: R 99 GLN cc_start: 0.8420 (mm110) cc_final: 0.7723 (mp10) REVERT: S 5 MET cc_start: 0.8964 (tmm) cc_final: 0.8588 (tmm) REVERT: S 27 LYS cc_start: 0.8044 (ptmm) cc_final: 0.7731 (tttt) REVERT: S 60 ARG cc_start: 0.6221 (tpt170) cc_final: 0.5289 (mmm160) REVERT: T 9 LYS cc_start: 0.9435 (mmtm) cc_final: 0.9216 (mmtm) REVERT: T 63 ARG cc_start: 0.9303 (tpt-90) cc_final: 0.8853 (mmm160) REVERT: T 70 LYS cc_start: 0.9197 (tttm) cc_final: 0.8765 (ttpp) REVERT: T 73 ASP cc_start: 0.7789 (OUTLIER) cc_final: 0.7381 (t70) REVERT: T 87 ARG cc_start: 0.8600 (tpp-160) cc_final: 0.7669 (tpm170) REVERT: V 5 ARG cc_start: 0.8081 (OUTLIER) cc_final: 0.7800 (ptm160) REVERT: V 10 ARG cc_start: 0.9293 (tpp80) cc_final: 0.9030 (tpp80) REVERT: V 20 ILE cc_start: 0.8324 (mm) cc_final: 0.8028 (mm) REVERT: V 31 PRO cc_start: 0.9291 (Cg_exo) cc_final: 0.9010 (Cg_endo) REVERT: V 59 GLU cc_start: 0.7881 (tp30) cc_final: 0.7164 (tp30) REVERT: V 72 TRP cc_start: 0.8659 (m100) cc_final: 0.8320 (m100) REVERT: W 20 ILE cc_start: 0.7286 (mt) cc_final: 0.6847 (mt) REVERT: W 24 ASP cc_start: 0.7582 (OUTLIER) cc_final: 0.7213 (p0) REVERT: X 13 HIS cc_start: 0.8371 (p90) cc_final: 0.7601 (m-70) REVERT: X 32 THR cc_start: 0.8368 (t) cc_final: 0.7861 (p) REVERT: X 64 GLU cc_start: 0.8676 (pt0) cc_final: 0.8049 (pt0) REVERT: Y 8 LYS cc_start: 0.7509 (mtpt) cc_final: 0.7290 (mttt) REVERT: Y 27 MET cc_start: 0.7975 (mmm) cc_final: 0.6814 (mmm) REVERT: Y 35 TYR cc_start: 0.9225 (m-10) cc_final: 0.8209 (m-10) REVERT: Y 39 GLU cc_start: 0.9115 (OUTLIER) cc_final: 0.8812 (mt-10) REVERT: Y 50 PHE cc_start: 0.9024 (t80) cc_final: 0.8411 (t80) REVERT: Y 53 MET cc_start: 0.9372 (ppp) cc_final: 0.9065 (ppp) REVERT: Y 67 HIS cc_start: 0.6774 (OUTLIER) cc_final: 0.6085 (t-170) REVERT: Y 68 LYS cc_start: 0.8647 (tptm) cc_final: 0.8281 (tptp) REVERT: Z 30 GLU cc_start: 0.8664 (tt0) cc_final: 0.7676 (mm-30) REVERT: Z 34 ARG cc_start: 0.5976 (tpp-160) cc_final: 0.5151 (ttp-170) REVERT: Z 39 LYS cc_start: 0.8986 (mtpt) cc_final: 0.8582 (mtpt) REVERT: Z 43 GLU cc_start: 0.8991 (mt-10) cc_final: 0.8442 (mt-10) REVERT: 8 116 GLU cc_start: 0.8172 (tp30) cc_final: 0.7804 (tp30) REVERT: 8 132 ARG cc_start: 0.4695 (OUTLIER) cc_final: 0.3931 (pmt-80) outliers start: 338 outliers final: 223 residues processed: 1823 average time/residue: 1.3916 time to fit residues: 4356.8028 Evaluate side-chains 1790 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 1548 time to evaluate : 6.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 170 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 124 PHE Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 10 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 8 LEU Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain p residue 25 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 2 ILE Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 49 ASN Chi-restraints excluded: chain v residue 86 LEU Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 11 LYS Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 91 VAL Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 29 THR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 61 LYS Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 95 MET Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 59 GLU Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 51 LEU Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 71 ILE Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 6 LYS Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 5 ARG Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Y residue 67 HIS Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 37 TYR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 50 GLU Chi-restraints excluded: chain 8 residue 91 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 925 optimal weight: 10.0000 chunk 704 optimal weight: 10.0000 chunk 486 optimal weight: 5.9990 chunk 103 optimal weight: 9.9990 chunk 447 optimal weight: 20.0000 chunk 629 optimal weight: 10.0000 chunk 940 optimal weight: 10.0000 chunk 995 optimal weight: 20.0000 chunk 491 optimal weight: 2.9990 chunk 891 optimal weight: 10.0000 chunk 268 optimal weight: 9.9990 overall best weight: 7.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 ASN ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 130 HIS j 131 ASN ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** q 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN t 48 GLN v 87 GLN w 8 ASN y 45 GLN ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 13 ASN F 35 GLN H 5 HIS I 40 HIS ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 67 ASN ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 39 GLN ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 68 HIS ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 moved from start: 0.3412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.092 158602 Z= 0.359 Angle : 0.733 18.451 237228 Z= 0.374 Chirality : 0.042 1.153 30311 Planarity : 0.006 0.081 12752 Dihedral : 23.563 177.669 79242 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 24.06 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.66 % Favored : 88.15 % Rotamer: Outliers : 7.50 % Allowed : 22.76 % Favored : 69.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -3.15 (0.10), residues: 5780 helix: -1.35 (0.11), residues: 1781 sheet: -1.78 (0.16), residues: 946 loop : -2.71 (0.10), residues: 3053 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP S 41 HIS 0.009 0.002 HIS E 30 PHE 0.034 0.002 PHE H 36 TYR 0.045 0.002 TYR e 21 ARG 0.017 0.001 ARG g 51 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1986 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1626 time to evaluate : 6.190 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 87 SER cc_start: 0.8864 (OUTLIER) cc_final: 0.8585 (p) REVERT: b 99 GLU cc_start: 0.8108 (tp30) cc_final: 0.7650 (tp30) REVERT: b 113 ASP cc_start: 0.8407 (t0) cc_final: 0.8159 (t0) REVERT: b 160 TYR cc_start: 0.8680 (p90) cc_final: 0.8425 (p90) REVERT: b 180 MET cc_start: 0.7582 (mtp) cc_final: 0.7305 (mpp) REVERT: b 191 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8764 (mt) REVERT: b 224 MET cc_start: 0.8423 (mmt) cc_final: 0.8146 (mmm) REVERT: b 228 ASP cc_start: 0.8858 (OUTLIER) cc_final: 0.8576 (t0) REVERT: c 39 ASP cc_start: 0.8263 (p0) cc_final: 0.7730 (p0) REVERT: c 62 LYS cc_start: 0.8580 (mmmt) cc_final: 0.8294 (mtpt) REVERT: c 64 GLU cc_start: 0.8776 (OUTLIER) cc_final: 0.8422 (pt0) REVERT: c 94 GLN cc_start: 0.8387 (tm-30) cc_final: 0.8069 (tm-30) REVERT: c 105 LYS cc_start: 0.8788 (mttt) cc_final: 0.8539 (mtmt) REVERT: c 108 ASP cc_start: 0.8566 (m-30) cc_final: 0.8084 (m-30) REVERT: c 149 ASN cc_start: 0.8619 (t0) cc_final: 0.8398 (t0) REVERT: c 167 ASN cc_start: 0.9180 (t0) cc_final: 0.8892 (t0) REVERT: c 169 ARG cc_start: 0.8354 (ttp-170) cc_final: 0.7047 (ttp80) REVERT: d 22 ASP cc_start: 0.8497 (p0) cc_final: 0.8026 (p0) REVERT: d 30 GLN cc_start: 0.8604 (OUTLIER) cc_final: 0.8386 (tt0) REVERT: d 61 ARG cc_start: 0.8234 (mtm110) cc_final: 0.7951 (mtm110) REVERT: d 147 LEU cc_start: 0.8718 (tp) cc_final: 0.8344 (tp) REVERT: e 16 MET cc_start: 0.8064 (tmm) cc_final: 0.7726 (tmm) REVERT: e 71 LYS cc_start: 0.7752 (mttt) cc_final: 0.7322 (mmmt) REVERT: e 129 MET cc_start: 0.8222 (tmm) cc_final: 0.7632 (tmm) REVERT: e 173 ASP cc_start: 0.8485 (p0) cc_final: 0.8128 (p0) REVERT: f 34 ARG cc_start: 0.7628 (ttp-110) cc_final: 0.7356 (ttp-110) REVERT: f 68 ARG cc_start: 0.9527 (tpt90) cc_final: 0.9236 (tpt90) REVERT: f 74 MET cc_start: 0.7460 (ttt) cc_final: 0.7211 (mtt) REVERT: g 18 GLN cc_start: 0.7916 (mt0) cc_final: 0.7673 (tp40) REVERT: g 51 ARG cc_start: 0.7189 (mtp85) cc_final: 0.6618 (mmt-90) REVERT: h 59 LEU cc_start: 0.6160 (tt) cc_final: 0.5494 (mt) REVERT: h 86 MET cc_start: 0.7825 (mtt) cc_final: 0.7470 (mmm) REVERT: j 13 ARG cc_start: 0.8681 (mtm-85) cc_final: 0.8431 (mtm-85) REVERT: j 91 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8700 (mm-30) REVERT: j 136 GLN cc_start: 0.9128 (tt0) cc_final: 0.8579 (tm-30) REVERT: k 114 LYS cc_start: 0.8657 (mptt) cc_final: 0.8151 (tptt) REVERT: l 48 ARG cc_start: 0.8695 (mtm-85) cc_final: 0.8276 (mtm-85) REVERT: l 79 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8884 (mm) REVERT: l 82 LEU cc_start: 0.9485 (tp) cc_final: 0.9197 (tt) REVERT: l 96 LYS cc_start: 0.9195 (OUTLIER) cc_final: 0.8689 (mmtp) REVERT: l 111 ILE cc_start: 0.8237 (mm) cc_final: 0.7918 (mm) REVERT: m 3 GLN cc_start: 0.8500 (mt0) cc_final: 0.7663 (mp10) REVERT: m 14 LYS cc_start: 0.8726 (ptmm) cc_final: 0.8484 (ptmm) REVERT: m 22 GLN cc_start: 0.8098 (tp-100) cc_final: 0.7700 (tp40) REVERT: m 91 TYR cc_start: 0.8781 (p90) cc_final: 0.8524 (p90) REVERT: m 106 ASP cc_start: 0.6997 (t0) cc_final: 0.6532 (t0) REVERT: m 110 GLU cc_start: 0.8080 (tm-30) cc_final: 0.7699 (tm-30) REVERT: m 115 GLU cc_start: 0.8663 (mp0) cc_final: 0.8430 (mp0) REVERT: m 118 LYS cc_start: 0.8901 (mttt) cc_final: 0.8581 (mttm) REVERT: m 136 MET cc_start: 0.5619 (mtm) cc_final: 0.4997 (ttm) REVERT: n 1 MET cc_start: 0.7018 (ptm) cc_final: 0.6715 (ptm) REVERT: n 74 GLU cc_start: 0.8644 (mm-30) cc_final: 0.8302 (mm-30) REVERT: n 79 LEU cc_start: 0.9512 (OUTLIER) cc_final: 0.9297 (mp) REVERT: o 61 GLN cc_start: 0.8333 (tp-100) cc_final: 0.8013 (pm20) REVERT: o 80 GLU cc_start: 0.8323 (mt-10) cc_final: 0.7982 (mm-30) REVERT: o 97 PHE cc_start: 0.8800 (m-80) cc_final: 0.8514 (m-10) REVERT: p 83 ILE cc_start: 0.9195 (mt) cc_final: 0.8870 (mm) REVERT: p 111 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8218 (mm-30) REVERT: q 15 LYS cc_start: 0.9001 (tmmt) cc_final: 0.8520 (pttp) REVERT: q 19 GLN cc_start: 0.9249 (mp10) cc_final: 0.8809 (mp10) REVERT: q 23 TYR cc_start: 0.8328 (m-10) cc_final: 0.8121 (m-10) REVERT: q 75 TYR cc_start: 0.8995 (t80) cc_final: 0.8772 (t80) REVERT: q 77 LYS cc_start: 0.9333 (mmmt) cc_final: 0.9088 (mmmt) REVERT: q 80 ASN cc_start: 0.8767 (t0) cc_final: 0.8330 (m-40) REVERT: q 88 GLU cc_start: 0.8663 (mm-30) cc_final: 0.8238 (mp0) REVERT: r 71 LYS cc_start: 0.8321 (ttmt) cc_final: 0.7994 (tttt) REVERT: r 80 ARG cc_start: 0.8462 (mtm110) cc_final: 0.8121 (mtm110) REVERT: r 85 LYS cc_start: 0.8489 (ttmt) cc_final: 0.8091 (ttmt) REVERT: s 52 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7341 (pp20) REVERT: t 28 ASN cc_start: 0.8635 (m110) cc_final: 0.8393 (p0) REVERT: t 33 LYS cc_start: 0.8808 (tttt) cc_final: 0.7702 (pttp) REVERT: t 40 LYS cc_start: 0.8479 (mttt) cc_final: 0.8258 (mttt) REVERT: t 48 GLN cc_start: 0.8721 (mt0) cc_final: 0.8367 (mt0) REVERT: t 56 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7779 (mm-30) REVERT: t 79 ASP cc_start: 0.9614 (m-30) cc_final: 0.9373 (m-30) REVERT: t 80 TRP cc_start: 0.8993 (p-90) cc_final: 0.8621 (p-90) REVERT: u 26 ASN cc_start: 0.8471 (t0) cc_final: 0.7897 (t0) REVERT: u 36 GLU cc_start: 0.7873 (pt0) cc_final: 0.7573 (pt0) REVERT: u 39 ASN cc_start: 0.9056 (t0) cc_final: 0.8743 (t0) REVERT: u 40 LEU cc_start: 0.8851 (pt) cc_final: 0.8451 (tt) REVERT: u 68 ASN cc_start: 0.8030 (OUTLIER) cc_final: 0.7502 (t0) REVERT: u 85 ARG cc_start: 0.7288 (ptt180) cc_final: 0.6614 (ptt180) REVERT: u 93 ARG cc_start: 0.8316 (mtm110) cc_final: 0.8051 (mtm-85) REVERT: u 100 GLU cc_start: 0.8820 (tp30) cc_final: 0.8540 (tp30) REVERT: v 1 MET cc_start: 0.8496 (tmm) cc_final: 0.7895 (tmm) REVERT: v 12 GLN cc_start: 0.8662 (pp30) cc_final: 0.7802 (pp30) REVERT: v 41 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7391 (mt-10) REVERT: v 50 MET cc_start: 0.8959 (mtp) cc_final: 0.8610 (mtp) REVERT: v 71 LYS cc_start: 0.8829 (ptmm) cc_final: 0.8480 (ptmm) REVERT: w 74 LYS cc_start: 0.8227 (mmmt) cc_final: 0.7890 (mtpp) REVERT: x 61 LYS cc_start: 0.8611 (mtpt) cc_final: 0.8279 (mtpp) REVERT: y 4 LYS cc_start: 0.9311 (pttm) cc_final: 0.8639 (pttm) REVERT: y 13 GLU cc_start: 0.9473 (pt0) cc_final: 0.9178 (pt0) REVERT: y 59 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8826 (mm-30) REVERT: z 53 MET cc_start: 0.8063 (tmm) cc_final: 0.7626 (tmm) REVERT: B 21 LEU cc_start: 0.7887 (mt) cc_final: 0.7609 (mt) REVERT: B 39 ARG cc_start: 0.8977 (mmm160) cc_final: 0.8245 (mmm-85) REVERT: C 4 ILE cc_start: 0.5341 (tt) cc_final: 0.5044 (tt) REVERT: C 37 LYS cc_start: 0.8885 (mtpp) cc_final: 0.8406 (mmmt) REVERT: D 12 ARG cc_start: 0.8601 (mmm160) cc_final: 0.8207 (tpp-160) REVERT: E 61 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8307 (pp) REVERT: F 32 LYS cc_start: 0.8887 (ptpt) cc_final: 0.8370 (pptt) REVERT: G 8 MET cc_start: 0.8559 (mtm) cc_final: 0.8340 (mtm) REVERT: G 17 HIS cc_start: 0.6993 (m90) cc_final: 0.6525 (m90) REVERT: G 20 ARG cc_start: 0.8831 (ptt180) cc_final: 0.8531 (ptt-90) REVERT: G 29 PHE cc_start: 0.8166 (m-80) cc_final: 0.7958 (m-80) REVERT: G 71 THR cc_start: 0.7437 (t) cc_final: 0.7213 (m) REVERT: H 24 ASN cc_start: 0.9471 (t0) cc_final: 0.9245 (m-40) REVERT: H 41 TYR cc_start: 0.8428 (t80) cc_final: 0.8123 (t80) REVERT: H 89 VAL cc_start: 0.9270 (OUTLIER) cc_final: 0.8700 (p) REVERT: H 169 GLU cc_start: 0.7578 (tp30) cc_final: 0.7108 (tp30) REVERT: H 171 ARG cc_start: 0.6743 (ptm160) cc_final: 0.6489 (ttp80) REVERT: I 47 LEU cc_start: 0.7245 (tp) cc_final: 0.7011 (tp) REVERT: I 53 GLN cc_start: 0.8412 (mt0) cc_final: 0.8133 (mt0) REVERT: I 57 LYS cc_start: 0.7851 (ttmt) cc_final: 0.7383 (tptm) REVERT: I 73 ASN cc_start: 0.9550 (m-40) cc_final: 0.8938 (m110) REVERT: I 74 TYR cc_start: 0.9196 (m-80) cc_final: 0.8433 (m-80) REVERT: I 76 LYS cc_start: 0.9255 (pttp) cc_final: 0.8949 (mmtm) REVERT: I 84 ASN cc_start: 0.9018 (m-40) cc_final: 0.8808 (m-40) REVERT: I 122 ILE cc_start: 0.7690 (OUTLIER) cc_final: 0.7262 (tp) REVERT: I 203 TYR cc_start: 0.8566 (m-80) cc_final: 0.7861 (m-80) REVERT: J 44 ARG cc_start: 0.8305 (ptt90) cc_final: 0.7955 (ptt180) REVERT: J 53 ARG cc_start: 0.8158 (mtp85) cc_final: 0.7824 (mtt180) REVERT: J 64 GLU cc_start: 0.9393 (mt-10) cc_final: 0.8984 (mt-10) REVERT: J 70 MET cc_start: 0.8563 (tmm) cc_final: 0.8206 (tmm) REVERT: J 96 GLN cc_start: 0.8589 (tm-30) cc_final: 0.8226 (tm-30) REVERT: J 150 GLU cc_start: 0.8650 (mp0) cc_final: 0.8371 (pm20) REVERT: J 162 GLU cc_start: 0.9356 (tm-30) cc_final: 0.9027 (tm-30) REVERT: K 23 GLU cc_start: 0.9230 (tp30) cc_final: 0.8750 (tp30) REVERT: K 45 ARG cc_start: 0.8094 (ttp80) cc_final: 0.7685 (ttp80) REVERT: K 53 LYS cc_start: 0.8810 (tptp) cc_final: 0.8485 (tptp) REVERT: K 59 TYR cc_start: 0.8288 (m-80) cc_final: 0.7810 (m-80) REVERT: K 79 ARG cc_start: 0.6681 (tpt90) cc_final: 0.6350 (tpt90) REVERT: L 30 MET cc_start: 0.7842 (tpp) cc_final: 0.7519 (tpp) REVERT: L 105 GLU cc_start: 0.7313 (mt-10) cc_final: 0.6857 (tp30) REVERT: L 125 ASP cc_start: 0.8446 (m-30) cc_final: 0.7999 (m-30) REVERT: L 138 GLU cc_start: 0.8924 (mt-10) cc_final: 0.8506 (mt-10) REVERT: M 37 ASN cc_start: 0.8989 (m-40) cc_final: 0.8707 (m-40) REVERT: M 76 ARG cc_start: 0.8637 (tpt90) cc_final: 0.7923 (tpt90) REVERT: M 85 TYR cc_start: 0.8004 (m-80) cc_final: 0.7601 (m-80) REVERT: M 86 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8748 (mmtm) REVERT: N 44 ARG cc_start: 0.6420 (OUTLIER) cc_final: 0.6078 (ptt-90) REVERT: N 45 MET cc_start: 0.7933 (ptt) cc_final: 0.7732 (ptt) REVERT: N 61 ASP cc_start: 0.8252 (p0) cc_final: 0.7990 (t0) REVERT: N 87 MET cc_start: 0.7091 (ppp) cc_final: 0.6342 (tmm) REVERT: N 119 LYS cc_start: 0.8076 (ptmm) cc_final: 0.7467 (ptmm) REVERT: O 5 ARG cc_start: 0.5143 (ttp-110) cc_final: 0.4255 (ttp80) REVERT: O 8 ILE cc_start: 0.7264 (mm) cc_final: 0.6903 (tp) REVERT: O 63 ASP cc_start: 0.6998 (t0) cc_final: 0.6380 (t0) REVERT: O 64 GLN cc_start: 0.7394 (mt0) cc_final: 0.7099 (mm-40) REVERT: Q 48 LEU cc_start: 0.7878 (mm) cc_final: 0.7470 (mm) REVERT: Q 111 GLN cc_start: 0.7634 (mt0) cc_final: 0.7164 (mt0) REVERT: R 28 ARG cc_start: 0.8501 (mmp80) cc_final: 0.8215 (mmm160) REVERT: R 72 ILE cc_start: 0.9374 (mm) cc_final: 0.9111 (mm) REVERT: R 99 GLN cc_start: 0.8369 (mm110) cc_final: 0.7704 (mp10) REVERT: S 5 MET cc_start: 0.8964 (tmm) cc_final: 0.8581 (tmm) REVERT: S 27 LYS cc_start: 0.8039 (ptmm) cc_final: 0.7667 (tttt) REVERT: S 60 ARG cc_start: 0.6082 (tpt170) cc_final: 0.5737 (mmm160) REVERT: S 61 ASN cc_start: 0.8634 (p0) cc_final: 0.8335 (p0) REVERT: S 72 PHE cc_start: 0.8243 (t80) cc_final: 0.7341 (t80) REVERT: S 96 LYS cc_start: 0.7958 (pttp) cc_final: 0.7646 (pttm) REVERT: T 63 ARG cc_start: 0.9314 (tpt-90) cc_final: 0.9029 (mmm160) REVERT: T 68 TYR cc_start: 0.8626 (t80) cc_final: 0.8366 (t80) REVERT: T 70 LYS cc_start: 0.9157 (tttm) cc_final: 0.8910 (ttpp) REVERT: T 73 ASP cc_start: 0.7770 (OUTLIER) cc_final: 0.7344 (t70) REVERT: V 10 ARG cc_start: 0.9293 (tpp80) cc_final: 0.8989 (tpp80) REVERT: V 20 ILE cc_start: 0.8336 (OUTLIER) cc_final: 0.8035 (mm) REVERT: V 31 PRO cc_start: 0.9209 (Cg_exo) cc_final: 0.8960 (Cg_endo) REVERT: V 48 GLU cc_start: 0.9102 (mm-30) cc_final: 0.8889 (mm-30) REVERT: V 59 GLU cc_start: 0.8218 (tp30) cc_final: 0.7512 (tp30) REVERT: V 72 TRP cc_start: 0.8665 (m100) cc_final: 0.8417 (m100) REVERT: W 18 GLN cc_start: 0.3831 (OUTLIER) cc_final: 0.3361 (tt0) REVERT: W 20 ILE cc_start: 0.7238 (mt) cc_final: 0.6945 (mt) REVERT: W 24 ASP cc_start: 0.7637 (OUTLIER) cc_final: 0.7278 (p0) REVERT: X 13 HIS cc_start: 0.8311 (p90) cc_final: 0.7443 (m-70) REVERT: X 43 MET cc_start: 0.8681 (ptp) cc_final: 0.8312 (ppp) REVERT: X 64 GLU cc_start: 0.8754 (pt0) cc_final: 0.8142 (pt0) REVERT: Y 8 LYS cc_start: 0.7537 (mtpt) cc_final: 0.7282 (mttt) REVERT: Y 35 TYR cc_start: 0.9246 (m-10) cc_final: 0.8250 (m-10) REVERT: Y 39 GLU cc_start: 0.9143 (OUTLIER) cc_final: 0.8842 (mt-10) REVERT: Y 50 PHE cc_start: 0.8992 (t80) cc_final: 0.8402 (t80) REVERT: Y 53 MET cc_start: 0.9390 (ppp) cc_final: 0.9144 (ppp) REVERT: Y 67 HIS cc_start: 0.6704 (OUTLIER) cc_final: 0.6203 (t-170) REVERT: Y 68 LYS cc_start: 0.8657 (tptm) cc_final: 0.8283 (tptp) REVERT: Z 30 GLU cc_start: 0.8624 (tt0) cc_final: 0.7737 (mm-30) REVERT: Z 34 ARG cc_start: 0.6558 (tpp-160) cc_final: 0.4539 (ttp-170) REVERT: Z 39 LYS cc_start: 0.9013 (mtpt) cc_final: 0.8737 (mtpt) REVERT: Z 43 GLU cc_start: 0.8994 (mt-10) cc_final: 0.8505 (mt-10) REVERT: 8 88 LEU cc_start: 0.9413 (pp) cc_final: 0.9183 (pp) REVERT: 8 132 ARG cc_start: 0.4613 (OUTLIER) cc_final: 0.3734 (pmt-80) outliers start: 360 outliers final: 258 residues processed: 1789 average time/residue: 1.3081 time to fit residues: 4006.9340 Evaluate side-chains 1821 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 1541 time to evaluate : 6.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain c residue 5 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 40 LEU Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 10 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 18 ILE Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 44 ILE Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 33 ARG Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 23 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 45 GLU Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 34 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 65 PHE Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain y residue 16 THR Chi-restraints excluded: chain y residue 46 VAL Chi-restraints excluded: chain z residue 39 ASP Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 13 ASN Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 122 ILE Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 196 GLU Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 59 GLU Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 6 LYS Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 18 GLN Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Y residue 67 HIS Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain 8 residue 4 ILE Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 82 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 829 optimal weight: 10.0000 chunk 565 optimal weight: 20.0000 chunk 14 optimal weight: 0.0970 chunk 741 optimal weight: 30.0000 chunk 410 optimal weight: 20.0000 chunk 849 optimal weight: 10.0000 chunk 688 optimal weight: 20.0000 chunk 1 optimal weight: 7.9990 chunk 508 optimal weight: 9.9990 chunk 893 optimal weight: 20.0000 chunk 251 optimal weight: 7.9990 overall best weight: 7.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 199 HIS ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 131 ASN ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 GLN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 2 ASN q 51 GLN q 55 GLN ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 87 GLN y 31 GLN y 45 GLN ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS S 59 GLN S 65 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8230 moved from start: 0.3666 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 158602 Z= 0.332 Angle : 0.712 17.214 237228 Z= 0.364 Chirality : 0.040 1.095 30311 Planarity : 0.005 0.082 12752 Dihedral : 23.622 177.747 79241 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 23.71 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.82 % Favored : 87.99 % Rotamer: Outliers : 7.61 % Allowed : 24.81 % Favored : 67.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -3.06 (0.10), residues: 5780 helix: -1.22 (0.11), residues: 1789 sheet: -1.74 (0.16), residues: 959 loop : -2.69 (0.10), residues: 3032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP S 41 HIS 0.008 0.002 HIS E 30 PHE 0.031 0.002 PHE C 38 TYR 0.038 0.002 TYR e 21 ARG 0.008 0.001 ARG w 37 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1955 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1590 time to evaluate : 6.269 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 87 SER cc_start: 0.8885 (OUTLIER) cc_final: 0.8577 (p) REVERT: b 99 GLU cc_start: 0.8139 (tp30) cc_final: 0.7652 (tp30) REVERT: b 113 ASP cc_start: 0.8422 (t0) cc_final: 0.8170 (t0) REVERT: b 191 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8748 (mt) REVERT: b 224 MET cc_start: 0.8523 (mmt) cc_final: 0.8199 (mmt) REVERT: b 228 ASP cc_start: 0.8815 (OUTLIER) cc_final: 0.8615 (t0) REVERT: c 39 ASP cc_start: 0.8264 (p0) cc_final: 0.7744 (p0) REVERT: c 62 LYS cc_start: 0.8575 (mmmt) cc_final: 0.8294 (mtpt) REVERT: c 64 GLU cc_start: 0.8776 (OUTLIER) cc_final: 0.8452 (pt0) REVERT: c 94 GLN cc_start: 0.8368 (tm-30) cc_final: 0.8033 (tm-30) REVERT: c 105 LYS cc_start: 0.8789 (mttt) cc_final: 0.8520 (mtmt) REVERT: c 108 ASP cc_start: 0.8489 (m-30) cc_final: 0.8038 (m-30) REVERT: c 167 ASN cc_start: 0.9174 (t0) cc_final: 0.8895 (t0) REVERT: c 169 ARG cc_start: 0.8307 (ttp-170) cc_final: 0.7025 (ttp80) REVERT: d 22 ASP cc_start: 0.8529 (p0) cc_final: 0.8068 (p0) REVERT: d 30 GLN cc_start: 0.8583 (OUTLIER) cc_final: 0.8365 (tt0) REVERT: d 61 ARG cc_start: 0.8234 (mtm110) cc_final: 0.7956 (mtm110) REVERT: d 147 LEU cc_start: 0.8683 (tp) cc_final: 0.8234 (tp) REVERT: e 16 MET cc_start: 0.8097 (tmm) cc_final: 0.7862 (tmm) REVERT: e 71 LYS cc_start: 0.7793 (mttt) cc_final: 0.7253 (mmmt) REVERT: e 100 GLU cc_start: 0.8240 (tm-30) cc_final: 0.7987 (tp30) REVERT: e 129 MET cc_start: 0.8230 (tmm) cc_final: 0.7594 (tmm) REVERT: e 173 ASP cc_start: 0.8447 (p0) cc_final: 0.8139 (p0) REVERT: f 68 ARG cc_start: 0.9496 (tpt90) cc_final: 0.9181 (tpt90) REVERT: h 59 LEU cc_start: 0.6027 (tt) cc_final: 0.5582 (mt) REVERT: h 86 MET cc_start: 0.7867 (mtt) cc_final: 0.7473 (mmm) REVERT: j 13 ARG cc_start: 0.8662 (mtm-85) cc_final: 0.8315 (mtm-85) REVERT: j 52 ASP cc_start: 0.7556 (m-30) cc_final: 0.6710 (t0) REVERT: j 91 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8708 (mm-30) REVERT: j 136 GLN cc_start: 0.9102 (tt0) cc_final: 0.8608 (tm-30) REVERT: l 48 ARG cc_start: 0.8692 (mtm-85) cc_final: 0.8269 (mtm-85) REVERT: l 79 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8885 (mm) REVERT: l 82 LEU cc_start: 0.9504 (tp) cc_final: 0.9230 (tt) REVERT: l 96 LYS cc_start: 0.9162 (OUTLIER) cc_final: 0.8674 (mmtp) REVERT: l 111 ILE cc_start: 0.8239 (mm) cc_final: 0.7956 (mm) REVERT: m 3 GLN cc_start: 0.8467 (mt0) cc_final: 0.7651 (mp10) REVERT: m 14 LYS cc_start: 0.8749 (ptmm) cc_final: 0.8534 (ptmm) REVERT: m 22 GLN cc_start: 0.8015 (tp-100) cc_final: 0.7647 (tp40) REVERT: m 51 ARG cc_start: 0.7768 (OUTLIER) cc_final: 0.7064 (tmt-80) REVERT: m 91 TYR cc_start: 0.8765 (p90) cc_final: 0.8491 (p90) REVERT: m 106 ASP cc_start: 0.6857 (t0) cc_final: 0.6536 (t0) REVERT: m 110 GLU cc_start: 0.8049 (tm-30) cc_final: 0.7638 (tm-30) REVERT: m 118 LYS cc_start: 0.8915 (mttt) cc_final: 0.8597 (mttm) REVERT: m 127 LYS cc_start: 0.9051 (mtmm) cc_final: 0.8707 (mtmm) REVERT: m 136 MET cc_start: 0.5618 (mtm) cc_final: 0.4917 (ttm) REVERT: o 38 GLN cc_start: 0.8691 (mp10) cc_final: 0.8423 (mp10) REVERT: o 80 GLU cc_start: 0.8368 (mt-10) cc_final: 0.8019 (mm-30) REVERT: o 97 PHE cc_start: 0.8793 (m-80) cc_final: 0.8536 (m-10) REVERT: p 83 ILE cc_start: 0.9137 (mt) cc_final: 0.8780 (mm) REVERT: p 111 GLU cc_start: 0.8465 (mm-30) cc_final: 0.8129 (mm-30) REVERT: q 15 LYS cc_start: 0.8980 (tmmt) cc_final: 0.8438 (pttp) REVERT: q 19 GLN cc_start: 0.9247 (mt0) cc_final: 0.8763 (mp10) REVERT: q 23 TYR cc_start: 0.8378 (m-10) cc_final: 0.8093 (m-80) REVERT: q 55 GLN cc_start: 0.9187 (mt0) cc_final: 0.8884 (mt0) REVERT: q 80 ASN cc_start: 0.8748 (t0) cc_final: 0.8092 (m-40) REVERT: q 88 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8320 (mp0) REVERT: r 71 LYS cc_start: 0.8366 (ttmt) cc_final: 0.7979 (tttt) REVERT: r 80 ARG cc_start: 0.8469 (mtm110) cc_final: 0.8094 (mtm110) REVERT: r 85 LYS cc_start: 0.8483 (ttmt) cc_final: 0.8112 (ttmt) REVERT: s 88 ARG cc_start: 0.8810 (mmm160) cc_final: 0.8586 (mmm160) REVERT: t 28 ASN cc_start: 0.8644 (m110) cc_final: 0.8419 (p0) REVERT: t 48 GLN cc_start: 0.8734 (mt0) cc_final: 0.8419 (mt0) REVERT: t 56 GLU cc_start: 0.8084 (mt-10) cc_final: 0.7779 (mm-30) REVERT: t 79 ASP cc_start: 0.9610 (m-30) cc_final: 0.9410 (m-30) REVERT: u 26 ASN cc_start: 0.8479 (t0) cc_final: 0.7883 (t0) REVERT: u 36 GLU cc_start: 0.7835 (pt0) cc_final: 0.7571 (pt0) REVERT: u 40 LEU cc_start: 0.8838 (pt) cc_final: 0.8473 (tt) REVERT: u 68 ASN cc_start: 0.8033 (OUTLIER) cc_final: 0.7522 (t0) REVERT: u 85 ARG cc_start: 0.7426 (ptt180) cc_final: 0.6765 (ptt180) REVERT: v 1 MET cc_start: 0.8511 (tmm) cc_final: 0.7838 (tmm) REVERT: v 12 GLN cc_start: 0.8653 (pp30) cc_final: 0.7831 (pp30) REVERT: v 41 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7571 (mt-10) REVERT: v 50 MET cc_start: 0.8922 (mtp) cc_final: 0.8607 (mtp) REVERT: v 71 LYS cc_start: 0.8828 (ptmm) cc_final: 0.8484 (ptmm) REVERT: x 61 LYS cc_start: 0.8599 (mtpt) cc_final: 0.8187 (mtpp) REVERT: y 1 MET cc_start: 0.8060 (tmm) cc_final: 0.7660 (tmm) REVERT: y 4 LYS cc_start: 0.9142 (pttm) cc_final: 0.8709 (pttm) REVERT: y 13 GLU cc_start: 0.9462 (pt0) cc_final: 0.9164 (pt0) REVERT: y 47 ARG cc_start: 0.8717 (ttp-110) cc_final: 0.8135 (mtm-85) REVERT: y 59 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8855 (mm-30) REVERT: z 53 MET cc_start: 0.8102 (tmm) cc_final: 0.7698 (tmm) REVERT: B 9 ARG cc_start: 0.8096 (mmt90) cc_final: 0.7734 (mtt90) REVERT: B 16 ARG cc_start: 0.8849 (mtt-85) cc_final: 0.8571 (mtt90) REVERT: B 21 LEU cc_start: 0.7906 (mt) cc_final: 0.7621 (mt) REVERT: B 39 ARG cc_start: 0.8989 (mmm160) cc_final: 0.8294 (mmm-85) REVERT: C 37 LYS cc_start: 0.8835 (mtpp) cc_final: 0.8413 (mmmt) REVERT: D 12 ARG cc_start: 0.8622 (mmm160) cc_final: 0.8069 (tpt170) REVERT: E 61 LEU cc_start: 0.8619 (OUTLIER) cc_final: 0.8304 (pp) REVERT: F 1 MET cc_start: 0.7910 (ttp) cc_final: 0.7172 (tmm) REVERT: F 32 LYS cc_start: 0.8835 (ptpt) cc_final: 0.8300 (pptt) REVERT: F 36 ARG cc_start: 0.8165 (ttp-170) cc_final: 0.7800 (ttp-170) REVERT: G 8 MET cc_start: 0.8569 (mtm) cc_final: 0.8354 (mtm) REVERT: G 17 HIS cc_start: 0.6967 (m90) cc_final: 0.6509 (m90) REVERT: G 20 ARG cc_start: 0.8852 (ptt180) cc_final: 0.8542 (ptt-90) REVERT: G 29 PHE cc_start: 0.8192 (m-80) cc_final: 0.7974 (m-80) REVERT: G 71 THR cc_start: 0.7381 (t) cc_final: 0.7179 (m) REVERT: H 11 LEU cc_start: 0.8686 (mp) cc_final: 0.8328 (mp) REVERT: H 24 ASN cc_start: 0.9467 (t0) cc_final: 0.9232 (m-40) REVERT: H 41 TYR cc_start: 0.8509 (t80) cc_final: 0.8171 (t80) REVERT: H 44 LYS cc_start: 0.9275 (tptp) cc_final: 0.9032 (tptp) REVERT: H 89 VAL cc_start: 0.9264 (OUTLIER) cc_final: 0.8598 (p) REVERT: H 99 GLN cc_start: 0.7605 (mm-40) cc_final: 0.7400 (mm-40) REVERT: H 151 GLU cc_start: 0.7772 (mp0) cc_final: 0.6961 (mp0) REVERT: H 169 GLU cc_start: 0.7703 (tp30) cc_final: 0.7183 (tp30) REVERT: H 171 ARG cc_start: 0.6717 (ptm160) cc_final: 0.6470 (ttp80) REVERT: I 53 GLN cc_start: 0.8389 (mt0) cc_final: 0.8127 (mt0) REVERT: I 57 LYS cc_start: 0.8024 (ttmt) cc_final: 0.7629 (tptm) REVERT: I 73 ASN cc_start: 0.9469 (m-40) cc_final: 0.8997 (m110) REVERT: I 74 TYR cc_start: 0.9205 (m-80) cc_final: 0.8365 (m-80) REVERT: I 76 LYS cc_start: 0.9247 (pttp) cc_final: 0.8975 (mmtt) REVERT: I 122 ILE cc_start: 0.7733 (OUTLIER) cc_final: 0.7318 (tp) REVERT: I 203 TYR cc_start: 0.8587 (m-80) cc_final: 0.7899 (m-80) REVERT: J 53 ARG cc_start: 0.8104 (mtp85) cc_final: 0.7642 (mtt180) REVERT: J 61 LYS cc_start: 0.8771 (tppt) cc_final: 0.8424 (tppt) REVERT: J 96 GLN cc_start: 0.8602 (tm-30) cc_final: 0.8210 (tm-30) REVERT: J 150 GLU cc_start: 0.8673 (mp0) cc_final: 0.8400 (pm20) REVERT: J 162 GLU cc_start: 0.9327 (tm-30) cc_final: 0.9055 (tm-30) REVERT: K 5 GLU cc_start: 0.8143 (mp0) cc_final: 0.7774 (mp0) REVERT: K 23 GLU cc_start: 0.9264 (tp30) cc_final: 0.8809 (tp30) REVERT: K 45 ARG cc_start: 0.8003 (ttp80) cc_final: 0.7646 (ttp80) REVERT: K 53 LYS cc_start: 0.8811 (tptp) cc_final: 0.8492 (tptp) REVERT: K 59 TYR cc_start: 0.8294 (m-80) cc_final: 0.7798 (m-80) REVERT: K 79 ARG cc_start: 0.6850 (tpt90) cc_final: 0.6632 (tpt90) REVERT: K 91 ARG cc_start: 0.6810 (OUTLIER) cc_final: 0.5970 (tpm170) REVERT: L 30 MET cc_start: 0.7929 (tpp) cc_final: 0.7641 (tpp) REVERT: L 105 GLU cc_start: 0.7449 (mt-10) cc_final: 0.6964 (tp30) REVERT: L 125 ASP cc_start: 0.8440 (m-30) cc_final: 0.8012 (m-30) REVERT: L 138 GLU cc_start: 0.8873 (mt-10) cc_final: 0.8446 (mt-10) REVERT: M 37 ASN cc_start: 0.9010 (m-40) cc_final: 0.8716 (m-40) REVERT: M 76 ARG cc_start: 0.8600 (tpt90) cc_final: 0.7904 (tpt90) REVERT: M 85 TYR cc_start: 0.8074 (m-80) cc_final: 0.7531 (m-80) REVERT: N 44 ARG cc_start: 0.6524 (OUTLIER) cc_final: 0.6196 (ptt-90) REVERT: N 61 ASP cc_start: 0.8170 (p0) cc_final: 0.7814 (t0) REVERT: N 87 MET cc_start: 0.6974 (ppp) cc_final: 0.6262 (tmm) REVERT: N 109 GLN cc_start: 0.8773 (tp40) cc_final: 0.8528 (tp-100) REVERT: N 119 LYS cc_start: 0.8156 (ptmm) cc_final: 0.7526 (ptmm) REVERT: O 8 ILE cc_start: 0.7294 (mm) cc_final: 0.6990 (tp) REVERT: O 63 ASP cc_start: 0.6995 (t0) cc_final: 0.6396 (t0) REVERT: O 64 GLN cc_start: 0.7263 (mt0) cc_final: 0.6942 (mm-40) REVERT: Q 48 LEU cc_start: 0.8011 (mm) cc_final: 0.7594 (mm) REVERT: Q 111 GLN cc_start: 0.7684 (mt0) cc_final: 0.7226 (mt0) REVERT: Q 113 ARG cc_start: 0.6404 (OUTLIER) cc_final: 0.5456 (ptt-90) REVERT: R 28 ARG cc_start: 0.8462 (mmp80) cc_final: 0.8211 (mmm160) REVERT: R 72 ILE cc_start: 0.9349 (mm) cc_final: 0.9094 (mm) REVERT: R 99 GLN cc_start: 0.8344 (mm110) cc_final: 0.7715 (mp10) REVERT: S 5 MET cc_start: 0.8982 (tmm) cc_final: 0.8571 (tmm) REVERT: S 27 LYS cc_start: 0.8019 (ptmm) cc_final: 0.7587 (tptt) REVERT: S 60 ARG cc_start: 0.6080 (tpt170) cc_final: 0.5706 (mmm160) REVERT: S 61 ASN cc_start: 0.8646 (p0) cc_final: 0.8367 (p0) REVERT: S 72 PHE cc_start: 0.8264 (t80) cc_final: 0.7547 (t80) REVERT: S 75 LYS cc_start: 0.9036 (tppt) cc_final: 0.8638 (tppt) REVERT: T 70 LYS cc_start: 0.9153 (tttm) cc_final: 0.8883 (ttpp) REVERT: T 73 ASP cc_start: 0.7791 (OUTLIER) cc_final: 0.7367 (t70) REVERT: V 10 ARG cc_start: 0.9277 (tpp80) cc_final: 0.8936 (tpp80) REVERT: V 16 MET cc_start: 0.8409 (mmm) cc_final: 0.8199 (mmm) REVERT: V 17 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7462 (mt-10) REVERT: V 20 ILE cc_start: 0.8428 (OUTLIER) cc_final: 0.8103 (mm) REVERT: V 59 GLU cc_start: 0.8262 (tp30) cc_final: 0.7724 (tp30) REVERT: V 60 ILE cc_start: 0.9545 (mt) cc_final: 0.9048 (mt) REVERT: W 18 GLN cc_start: 0.3865 (OUTLIER) cc_final: 0.3389 (tt0) REVERT: W 20 ILE cc_start: 0.7196 (mt) cc_final: 0.6952 (mt) REVERT: W 24 ASP cc_start: 0.7638 (OUTLIER) cc_final: 0.7341 (p0) REVERT: X 13 HIS cc_start: 0.8363 (p90) cc_final: 0.7397 (m-70) REVERT: X 20 LYS cc_start: 0.8402 (pttm) cc_final: 0.8081 (pttm) REVERT: Y 8 LYS cc_start: 0.7596 (mtpt) cc_final: 0.7275 (mttt) REVERT: Y 23 ARG cc_start: 0.9427 (mpp80) cc_final: 0.9222 (mpp80) REVERT: Y 35 TYR cc_start: 0.9246 (m-10) cc_final: 0.8261 (m-10) REVERT: Y 39 GLU cc_start: 0.9152 (OUTLIER) cc_final: 0.8843 (mt-10) REVERT: Y 50 PHE cc_start: 0.8999 (t80) cc_final: 0.8610 (t80) REVERT: Y 68 LYS cc_start: 0.8619 (tptm) cc_final: 0.8392 (tptp) REVERT: Z 30 GLU cc_start: 0.8613 (tt0) cc_final: 0.7741 (mm-30) REVERT: Z 43 GLU cc_start: 0.8958 (mt-10) cc_final: 0.8608 (mt-10) REVERT: 8 96 LYS cc_start: 0.8808 (pptt) cc_final: 0.8308 (pptt) REVERT: 8 132 ARG cc_start: 0.4500 (OUTLIER) cc_final: 0.3570 (pmt-80) outliers start: 365 outliers final: 278 residues processed: 1768 average time/residue: 1.2877 time to fit residues: 3898.9545 Evaluate side-chains 1820 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1521 time to evaluate : 6.224 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 228 ASP Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 5 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 30 GLN Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 10 GLU Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 44 ILE Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain l residue 33 ARG Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 77 ILE Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 51 ARG Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 23 ASN 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 o residue 21 LEU Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL 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 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 12 HIS Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 45 GLU Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 8 ASN Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 65 PHE Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain x residue 70 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain z residue 39 ASP Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 7 LYS Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 11 LYS Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 167 TYR Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 29 THR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 122 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 42 ASN Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 18 GLN Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 67 ASP Chi-restraints excluded: chain 8 residue 82 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 334 optimal weight: 5.9990 chunk 896 optimal weight: 10.0000 chunk 196 optimal weight: 20.0000 chunk 584 optimal weight: 10.0000 chunk 245 optimal weight: 10.0000 chunk 996 optimal weight: 20.0000 chunk 827 optimal weight: 10.0000 chunk 461 optimal weight: 20.0000 chunk 82 optimal weight: 8.9990 chunk 329 optimal weight: 8.9990 chunk 523 optimal weight: 2.9990 overall best weight: 7.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 199 HIS ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 21 GLN ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 131 ASN ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN v 87 GLN w 8 ASN y 27 ASN y 45 GLN ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN O 35 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 56 HIS ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.3915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.082 158602 Z= 0.341 Angle : 0.723 17.614 237228 Z= 0.368 Chirality : 0.041 1.064 30311 Planarity : 0.005 0.082 12752 Dihedral : 23.687 178.003 79241 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 24.53 Ramachandran Plot: Outliers : 0.19 % Allowed : 11.89 % Favored : 87.92 % Rotamer: Outliers : 8.34 % Allowed : 26.12 % Favored : 65.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.01 (0.10), residues: 5780 helix: -1.16 (0.11), residues: 1789 sheet: -1.75 (0.16), residues: 978 loop : -2.66 (0.10), residues: 3013 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP V 72 HIS 0.013 0.002 HIS Y 67 PHE 0.035 0.002 PHE H 36 TYR 0.033 0.002 TYR e 21 ARG 0.014 0.001 ARG e 166 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2001 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 1601 time to evaluate : 6.250 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 87 SER cc_start: 0.8876 (OUTLIER) cc_final: 0.8579 (p) REVERT: b 99 GLU cc_start: 0.8169 (tp30) cc_final: 0.7613 (tp30) REVERT: b 113 ASP cc_start: 0.8435 (t0) cc_final: 0.8177 (t0) REVERT: b 191 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8748 (mt) REVERT: b 224 MET cc_start: 0.8478 (mmt) cc_final: 0.8166 (mmm) REVERT: c 39 ASP cc_start: 0.8323 (p0) cc_final: 0.7746 (p0) REVERT: c 62 LYS cc_start: 0.8579 (mmmt) cc_final: 0.8289 (mtpt) REVERT: c 64 GLU cc_start: 0.8787 (OUTLIER) cc_final: 0.8483 (pt0) REVERT: c 94 GLN cc_start: 0.8422 (tm-30) cc_final: 0.8032 (tm-30) REVERT: c 105 LYS cc_start: 0.8792 (mttt) cc_final: 0.8512 (mtmt) REVERT: c 108 ASP cc_start: 0.8487 (m-30) cc_final: 0.8087 (m-30) REVERT: c 167 ASN cc_start: 0.9206 (t0) cc_final: 0.8903 (t0) REVERT: c 169 ARG cc_start: 0.8253 (ttp-170) cc_final: 0.6996 (ttp80) REVERT: d 22 ASP cc_start: 0.8528 (p0) cc_final: 0.8090 (p0) REVERT: d 61 ARG cc_start: 0.8235 (mtm110) cc_final: 0.7949 (mtm110) REVERT: d 147 LEU cc_start: 0.8777 (tp) cc_final: 0.8430 (tp) REVERT: e 6 TYR cc_start: 0.6208 (t80) cc_final: 0.5787 (t80) REVERT: e 10 GLU cc_start: 0.8764 (OUTLIER) cc_final: 0.8221 (tt0) REVERT: e 16 MET cc_start: 0.8107 (tmm) cc_final: 0.7770 (tmm) REVERT: e 18 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.6368 (tm-30) REVERT: e 71 LYS cc_start: 0.7828 (mttt) cc_final: 0.7277 (mmmt) REVERT: e 100 GLU cc_start: 0.8244 (tm-30) cc_final: 0.7998 (tp30) REVERT: e 129 MET cc_start: 0.8357 (tmm) cc_final: 0.7441 (tmm) REVERT: e 173 ASP cc_start: 0.8490 (p0) cc_final: 0.8185 (p0) REVERT: f 68 ARG cc_start: 0.9528 (tpt90) cc_final: 0.9199 (tpt90) REVERT: h 59 LEU cc_start: 0.6128 (tt) cc_final: 0.5635 (mt) REVERT: j 13 ARG cc_start: 0.8722 (mtm-85) cc_final: 0.8517 (mtm-85) REVERT: j 52 ASP cc_start: 0.7460 (m-30) cc_final: 0.6791 (t0) REVERT: j 91 GLU cc_start: 0.9104 (mm-30) cc_final: 0.8724 (mm-30) REVERT: j 136 GLN cc_start: 0.9105 (tt0) cc_final: 0.8616 (tm-30) REVERT: k 1 MET cc_start: 0.8085 (mmm) cc_final: 0.7331 (tpt) REVERT: l 48 ARG cc_start: 0.8697 (mtm-85) cc_final: 0.8274 (mtm-85) REVERT: l 79 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8982 (mm) REVERT: l 82 LEU cc_start: 0.9511 (tp) cc_final: 0.9219 (tt) REVERT: l 111 ILE cc_start: 0.8235 (mm) cc_final: 0.7964 (mm) REVERT: m 3 GLN cc_start: 0.8458 (mt0) cc_final: 0.7657 (mp10) REVERT: m 14 LYS cc_start: 0.8743 (ptmm) cc_final: 0.8527 (ptmm) REVERT: m 22 GLN cc_start: 0.7997 (tp-100) cc_final: 0.7606 (tp40) REVERT: m 51 ARG cc_start: 0.7792 (OUTLIER) cc_final: 0.7414 (tmt-80) REVERT: m 91 TYR cc_start: 0.8721 (p90) cc_final: 0.8462 (p90) REVERT: m 106 ASP cc_start: 0.7122 (t0) cc_final: 0.6840 (t0) REVERT: m 110 GLU cc_start: 0.8219 (tm-30) cc_final: 0.7862 (tm-30) REVERT: m 127 LYS cc_start: 0.9045 (mtmm) cc_final: 0.8742 (mtmm) REVERT: m 136 MET cc_start: 0.5506 (mtm) cc_final: 0.4882 (ttm) REVERT: n 97 ILE cc_start: 0.8763 (mm) cc_final: 0.8438 (mm) REVERT: o 38 GLN cc_start: 0.8677 (mp10) cc_final: 0.8425 (mp10) REVERT: o 80 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8029 (mm-30) REVERT: o 97 PHE cc_start: 0.8750 (m-80) cc_final: 0.8518 (m-10) REVERT: p 83 ILE cc_start: 0.9073 (mt) cc_final: 0.8685 (mm) REVERT: p 111 GLU cc_start: 0.8454 (mm-30) cc_final: 0.8119 (mm-30) REVERT: q 15 LYS cc_start: 0.8984 (tmmt) cc_final: 0.8429 (pttp) REVERT: q 19 GLN cc_start: 0.9244 (mt0) cc_final: 0.8749 (mp10) REVERT: q 23 TYR cc_start: 0.8332 (m-10) cc_final: 0.8047 (m-80) REVERT: q 59 LEU cc_start: 0.9474 (tp) cc_final: 0.9155 (tt) REVERT: q 80 ASN cc_start: 0.8750 (t0) cc_final: 0.8470 (m-40) REVERT: q 105 PHE cc_start: 0.8248 (t80) cc_final: 0.8047 (t80) REVERT: r 11 GLN cc_start: 0.7922 (mt0) cc_final: 0.7537 (mt0) REVERT: r 71 LYS cc_start: 0.8364 (ttmt) cc_final: 0.7977 (tttt) REVERT: r 80 ARG cc_start: 0.8451 (mtm110) cc_final: 0.8086 (mtm110) REVERT: r 85 LYS cc_start: 0.8500 (ttmt) cc_final: 0.8126 (ttmt) REVERT: s 42 LYS cc_start: 0.7812 (tttt) cc_final: 0.7452 (ttpt) REVERT: t 24 MET cc_start: 0.7857 (ttp) cc_final: 0.7344 (tpp) REVERT: t 56 GLU cc_start: 0.8137 (mt-10) cc_final: 0.7813 (mm-30) REVERT: u 9 GLU cc_start: 0.8358 (tp30) cc_final: 0.8115 (tp30) REVERT: u 26 ASN cc_start: 0.8484 (t0) cc_final: 0.7898 (t0) REVERT: u 36 GLU cc_start: 0.7960 (pt0) cc_final: 0.7645 (pt0) REVERT: u 40 LEU cc_start: 0.8819 (pt) cc_final: 0.8461 (tt) REVERT: u 68 ASN cc_start: 0.8064 (OUTLIER) cc_final: 0.7559 (t0) REVERT: u 85 ARG cc_start: 0.7494 (ptt180) cc_final: 0.6708 (ptt180) REVERT: v 1 MET cc_start: 0.8512 (tmm) cc_final: 0.7796 (tmm) REVERT: v 7 GLU cc_start: 0.7523 (tt0) cc_final: 0.7229 (tt0) REVERT: v 12 GLN cc_start: 0.8636 (pp30) cc_final: 0.7832 (pp30) REVERT: v 41 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7513 (mt-10) REVERT: v 50 MET cc_start: 0.8933 (mtp) cc_final: 0.8636 (mtp) REVERT: v 71 LYS cc_start: 0.8868 (ptmm) cc_final: 0.8511 (ptmm) REVERT: w 16 ARG cc_start: 0.7440 (mpt180) cc_final: 0.7223 (mpt180) REVERT: x 45 PHE cc_start: 0.8452 (m-80) cc_final: 0.8211 (m-80) REVERT: x 61 LYS cc_start: 0.8578 (mtpt) cc_final: 0.8183 (mtpp) REVERT: y 1 MET cc_start: 0.8089 (tmm) cc_final: 0.7619 (tmm) REVERT: y 4 LYS cc_start: 0.9136 (pttm) cc_final: 0.8744 (pttm) REVERT: y 13 GLU cc_start: 0.9461 (pt0) cc_final: 0.9109 (pt0) REVERT: z 53 MET cc_start: 0.8144 (tmm) cc_final: 0.7782 (tmm) REVERT: B 9 ARG cc_start: 0.7943 (mmt90) cc_final: 0.7574 (mtt90) REVERT: B 14 MET cc_start: 0.8727 (mtt) cc_final: 0.8470 (mtp) REVERT: B 16 ARG cc_start: 0.8796 (mtt-85) cc_final: 0.8322 (mtm-85) REVERT: B 21 LEU cc_start: 0.7946 (mt) cc_final: 0.7688 (mt) REVERT: B 39 ARG cc_start: 0.9033 (mmm160) cc_final: 0.8354 (mmm-85) REVERT: C 37 LYS cc_start: 0.8715 (mtpp) cc_final: 0.8298 (mmmt) REVERT: D 12 ARG cc_start: 0.8640 (mmm160) cc_final: 0.8276 (tpt170) REVERT: E 61 LEU cc_start: 0.8616 (OUTLIER) cc_final: 0.8286 (pp) REVERT: F 32 LYS cc_start: 0.8711 (ptpt) cc_final: 0.8181 (pptt) REVERT: G 17 HIS cc_start: 0.7022 (m90) cc_final: 0.6546 (m90) REVERT: G 20 ARG cc_start: 0.8833 (ptt180) cc_final: 0.8541 (ptt-90) REVERT: G 51 GLU cc_start: 0.7939 (tp30) cc_final: 0.7719 (tp30) REVERT: H 41 TYR cc_start: 0.8514 (t80) cc_final: 0.8145 (t80) REVERT: H 44 LYS cc_start: 0.9279 (tptp) cc_final: 0.9025 (tptp) REVERT: H 89 VAL cc_start: 0.9198 (OUTLIER) cc_final: 0.8610 (p) REVERT: H 99 GLN cc_start: 0.7514 (mm-40) cc_final: 0.7293 (mm-40) REVERT: H 169 GLU cc_start: 0.7632 (tp30) cc_final: 0.7149 (tp30) REVERT: H 171 ARG cc_start: 0.6642 (ptm160) cc_final: 0.6386 (ttp80) REVERT: H 175 HIS cc_start: 0.7384 (m170) cc_final: 0.6792 (p-80) REVERT: I 35 GLN cc_start: 0.7907 (pp30) cc_final: 0.7662 (pp30) REVERT: I 53 GLN cc_start: 0.8392 (mt0) cc_final: 0.8124 (mt0) REVERT: I 57 LYS cc_start: 0.7875 (ttmt) cc_final: 0.7648 (tptm) REVERT: I 59 LYS cc_start: 0.9175 (pttt) cc_final: 0.8957 (pttp) REVERT: I 72 ARG cc_start: 0.8256 (ptt180) cc_final: 0.7983 (mtm180) REVERT: I 73 ASN cc_start: 0.9436 (m-40) cc_final: 0.9033 (m110) REVERT: I 74 TYR cc_start: 0.9169 (m-80) cc_final: 0.8313 (m-80) REVERT: I 76 LYS cc_start: 0.9243 (pttp) cc_final: 0.8974 (mmtt) REVERT: I 122 ILE cc_start: 0.7746 (OUTLIER) cc_final: 0.7335 (tp) REVERT: J 44 ARG cc_start: 0.8060 (ptt90) cc_final: 0.7529 (ptm-80) REVERT: J 53 ARG cc_start: 0.8124 (mtp85) cc_final: 0.7714 (mtt180) REVERT: J 61 LYS cc_start: 0.8825 (tppt) cc_final: 0.8608 (tppt) REVERT: J 96 GLN cc_start: 0.8599 (tm-30) cc_final: 0.8210 (tm-30) REVERT: J 150 GLU cc_start: 0.8668 (mp0) cc_final: 0.8315 (pm20) REVERT: J 155 LYS cc_start: 0.8729 (ptpp) cc_final: 0.8184 (ptpp) REVERT: J 162 GLU cc_start: 0.9321 (tm-30) cc_final: 0.9069 (tm-30) REVERT: K 23 GLU cc_start: 0.9244 (tp30) cc_final: 0.8813 (tp30) REVERT: K 45 ARG cc_start: 0.7975 (ttp80) cc_final: 0.7725 (ttp80) REVERT: K 53 LYS cc_start: 0.8840 (tptp) cc_final: 0.8514 (tptp) REVERT: K 59 TYR cc_start: 0.8287 (m-80) cc_final: 0.7835 (m-80) REVERT: K 79 ARG cc_start: 0.7035 (tpt90) cc_final: 0.6822 (tpt90) REVERT: K 91 ARG cc_start: 0.6995 (OUTLIER) cc_final: 0.6718 (tpt170) REVERT: L 30 MET cc_start: 0.7972 (tpp) cc_final: 0.7672 (tpp) REVERT: L 85 GLN cc_start: 0.8610 (OUTLIER) cc_final: 0.8103 (mm110) REVERT: L 102 TRP cc_start: 0.8932 (m-10) cc_final: 0.8550 (m-10) REVERT: L 105 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7037 (tp30) REVERT: L 125 ASP cc_start: 0.8405 (m-30) cc_final: 0.7935 (m-30) REVERT: L 138 GLU cc_start: 0.8871 (mt-10) cc_final: 0.8441 (mt-10) REVERT: M 9 MET cc_start: 0.8814 (mtm) cc_final: 0.8569 (mpp) REVERT: M 37 ASN cc_start: 0.9008 (m-40) cc_final: 0.8729 (m-40) REVERT: M 45 ILE cc_start: 0.8918 (OUTLIER) cc_final: 0.8664 (tt) REVERT: M 63 LYS cc_start: 0.7794 (ptmt) cc_final: 0.7573 (ptmt) REVERT: M 72 GLU cc_start: 0.8426 (mp0) cc_final: 0.7829 (mp0) REVERT: M 76 ARG cc_start: 0.8653 (tpt90) cc_final: 0.7941 (tpt90) REVERT: M 85 TYR cc_start: 0.8065 (m-80) cc_final: 0.7656 (m-80) REVERT: M 86 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8850 (mmtm) REVERT: N 61 ASP cc_start: 0.8183 (p0) cc_final: 0.7792 (t70) REVERT: N 87 MET cc_start: 0.7043 (ppp) cc_final: 0.6433 (tmm) REVERT: N 119 LYS cc_start: 0.8098 (ptmm) cc_final: 0.7443 (ptmm) REVERT: Q 48 LEU cc_start: 0.8035 (mm) cc_final: 0.7598 (mm) REVERT: Q 87 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8638 (pttt) REVERT: Q 111 GLN cc_start: 0.7624 (mt0) cc_final: 0.7149 (mt0) REVERT: R 28 ARG cc_start: 0.8509 (mmp80) cc_final: 0.7873 (mmp80) REVERT: R 72 ILE cc_start: 0.9347 (mm) cc_final: 0.9083 (mm) REVERT: S 5 MET cc_start: 0.8959 (tmm) cc_final: 0.8499 (tmm) REVERT: S 27 LYS cc_start: 0.7971 (ptmm) cc_final: 0.7727 (tttt) REVERT: S 59 GLN cc_start: 0.8906 (mt0) cc_final: 0.8645 (mt0) REVERT: S 60 ARG cc_start: 0.6035 (tpt170) cc_final: 0.5222 (mmm160) REVERT: S 61 ASN cc_start: 0.8687 (p0) cc_final: 0.8394 (p0) REVERT: S 72 PHE cc_start: 0.8288 (t80) cc_final: 0.7660 (t80) REVERT: S 96 LYS cc_start: 0.7969 (pttp) cc_final: 0.7747 (pttm) REVERT: T 34 GLN cc_start: 0.8813 (mm110) cc_final: 0.8572 (mm110) REVERT: T 67 ASP cc_start: 0.8485 (m-30) cc_final: 0.8024 (m-30) REVERT: T 73 ASP cc_start: 0.7782 (OUTLIER) cc_final: 0.7327 (t70) REVERT: U 13 LYS cc_start: 0.8565 (tmtt) cc_final: 0.7942 (tptt) REVERT: U 17 TYR cc_start: 0.9178 (m-80) cc_final: 0.8920 (m-80) REVERT: U 18 GLN cc_start: 0.8100 (tm-30) cc_final: 0.7322 (tp-100) REVERT: U 28 ARG cc_start: 0.6806 (tmm-80) cc_final: 0.6391 (ttt180) REVERT: U 38 PHE cc_start: 0.7892 (p90) cc_final: 0.7192 (p90) REVERT: V 10 ARG cc_start: 0.9249 (tpp80) cc_final: 0.8958 (tpp80) REVERT: V 17 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7663 (mt-10) REVERT: V 18 LYS cc_start: 0.9046 (mmtm) cc_final: 0.8846 (tptt) REVERT: V 20 ILE cc_start: 0.8419 (OUTLIER) cc_final: 0.8108 (mm) REVERT: V 30 HIS cc_start: 0.8717 (t-90) cc_final: 0.8463 (t-90) REVERT: V 59 GLU cc_start: 0.8231 (tp30) cc_final: 0.7807 (tp30) REVERT: V 60 ILE cc_start: 0.9387 (mt) cc_final: 0.9051 (mt) REVERT: W 18 GLN cc_start: 0.4179 (OUTLIER) cc_final: 0.3755 (tt0) REVERT: W 20 ILE cc_start: 0.7239 (mt) cc_final: 0.7000 (mt) REVERT: W 24 ASP cc_start: 0.7678 (OUTLIER) cc_final: 0.7383 (p0) REVERT: X 13 HIS cc_start: 0.8366 (p90) cc_final: 0.7300 (m-70) REVERT: X 43 MET cc_start: 0.8729 (ptp) cc_final: 0.8268 (ppp) REVERT: X 46 LEU cc_start: 0.8445 (mt) cc_final: 0.8089 (tt) REVERT: Y 8 LYS cc_start: 0.7645 (mtpt) cc_final: 0.7314 (mttt) REVERT: Y 9 ARG cc_start: 0.9082 (mmt180) cc_final: 0.8797 (tpt-90) REVERT: Y 14 GLU cc_start: 0.8386 (OUTLIER) cc_final: 0.7634 (mp0) REVERT: Y 23 ARG cc_start: 0.9432 (mpp80) cc_final: 0.9214 (mpp80) REVERT: Y 26 MET cc_start: 0.9382 (ttp) cc_final: 0.8858 (ptp) REVERT: Y 31 ILE cc_start: 0.9280 (mt) cc_final: 0.9037 (mp) REVERT: Y 35 TYR cc_start: 0.9227 (m-10) cc_final: 0.8248 (m-10) REVERT: Y 39 GLU cc_start: 0.9128 (OUTLIER) cc_final: 0.8857 (mt-10) REVERT: Y 63 LYS cc_start: 0.8995 (mmmm) cc_final: 0.8771 (mtmt) REVERT: Z 19 LYS cc_start: 0.8084 (tppt) cc_final: 0.7850 (tptt) REVERT: Z 30 GLU cc_start: 0.8563 (tt0) cc_final: 0.7610 (mm-30) REVERT: Z 43 GLU cc_start: 0.8967 (mt-10) cc_final: 0.8707 (mt-10) REVERT: 8 96 LYS cc_start: 0.8721 (pptt) cc_final: 0.8193 (pptt) REVERT: 8 132 ARG cc_start: 0.4540 (OUTLIER) cc_final: 0.3637 (pmt-80) outliers start: 400 outliers final: 300 residues processed: 1802 average time/residue: 1.2935 time to fit residues: 3991.2262 Evaluate side-chains 1860 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 1537 time to evaluate : 6.191 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 93 SER Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 10 GLU Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 35 VAL Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain l residue 33 ARG Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 51 ARG Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 23 ASN 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 o residue 21 LEU Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 103 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 45 GLU Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 12 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 68 ASN Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 65 PHE Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 39 ASP Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 7 LYS Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 183 PHE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 167 TYR Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 29 THR Chi-restraints excluded: chain I residue 84 ASN Chi-restraints excluded: chain I residue 88 ASN Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 122 ILE Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 196 GLU Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 61 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain M residue 10 LEU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 3 VAL Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 97 VAL Chi-restraints excluded: chain Q residue 113 ARG Chi-restraints excluded: chain R residue 3 ILE Chi-restraints excluded: chain R residue 11 HIS Chi-restraints excluded: chain R residue 15 VAL Chi-restraints excluded: chain R residue 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 70 ARG Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 29 ILE Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 42 ASN Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain W residue 18 GLN Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 65 MET Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 14 GLU Chi-restraints excluded: chain Y residue 27 MET Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 PHE Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 67 ASP Chi-restraints excluded: chain 8 residue 82 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 960 optimal weight: 10.0000 chunk 112 optimal weight: 20.0000 chunk 567 optimal weight: 20.0000 chunk 727 optimal weight: 10.0000 chunk 563 optimal weight: 20.0000 chunk 838 optimal weight: 10.0000 chunk 556 optimal weight: 20.0000 chunk 992 optimal weight: 10.0000 chunk 621 optimal weight: 10.0000 chunk 605 optimal weight: 10.0000 chunk 458 optimal weight: 20.0000 overall best weight: 10.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 30 GLN ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 131 ASN ** k 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 60 GLN n 23 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 65 ASN q 55 GLN ** q 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN t 28 ASN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 87 GLN w 72 ASN ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 13 ASN H 5 HIS H 189 HIS ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 77 ASN ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** U 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 59 HIS ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8261 moved from start: 0.4252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.127 158602 Z= 0.451 Angle : 0.816 18.186 237228 Z= 0.412 Chirality : 0.044 1.112 30311 Planarity : 0.006 0.111 12752 Dihedral : 23.879 178.314 79241 Min Nonbonded Distance : 1.966 Molprobity Statistics. All-atom Clashscore : 29.25 Ramachandran Plot: Outliers : 0.19 % Allowed : 13.20 % Favored : 86.61 % Rotamer: Outliers : 8.71 % Allowed : 27.16 % Favored : 64.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -3.18 (0.10), residues: 5780 helix: -1.32 (0.11), residues: 1790 sheet: -1.84 (0.16), residues: 917 loop : -2.75 (0.10), residues: 3073 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP V 72 HIS 0.016 0.002 HIS g 135 PHE 0.031 0.003 PHE X 60 TYR 0.035 0.003 TYR E 63 ARG 0.018 0.001 ARG Q 13 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1998 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 1580 time to evaluate : 6.170 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: b 87 SER cc_start: 0.8906 (OUTLIER) cc_final: 0.8597 (p) REVERT: b 99 GLU cc_start: 0.8127 (tp30) cc_final: 0.7565 (tp30) REVERT: b 113 ASP cc_start: 0.8498 (t0) cc_final: 0.8190 (t0) REVERT: b 191 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8782 (mt) REVERT: b 224 MET cc_start: 0.8569 (mmt) cc_final: 0.8216 (mmt) REVERT: b 239 PHE cc_start: 0.8854 (OUTLIER) cc_final: 0.8634 (t80) REVERT: c 62 LYS cc_start: 0.8579 (mmmt) cc_final: 0.8246 (mtpt) REVERT: c 77 ARG cc_start: 0.8187 (tpp-160) cc_final: 0.7978 (ttm-80) REVERT: c 94 GLN cc_start: 0.8394 (tm-30) cc_final: 0.7897 (tm-30) REVERT: c 105 LYS cc_start: 0.8786 (mttt) cc_final: 0.8507 (mtmt) REVERT: c 108 ASP cc_start: 0.8461 (m-30) cc_final: 0.8170 (m-30) REVERT: c 167 ASN cc_start: 0.9182 (t0) cc_final: 0.8866 (t0) REVERT: c 169 ARG cc_start: 0.8265 (ttp-170) cc_final: 0.7489 (ttp-110) REVERT: d 22 ASP cc_start: 0.8513 (p0) cc_final: 0.8040 (p0) REVERT: d 61 ARG cc_start: 0.8237 (mtm110) cc_final: 0.7974 (mtm110) REVERT: d 147 LEU cc_start: 0.8622 (tp) cc_final: 0.8208 (tp) REVERT: e 16 MET cc_start: 0.8144 (tmm) cc_final: 0.7930 (tmm) REVERT: e 18 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.6520 (tm-30) REVERT: e 25 MET cc_start: 0.9106 (mmp) cc_final: 0.8693 (mmt) REVERT: e 71 LYS cc_start: 0.7824 (mttt) cc_final: 0.7265 (mmmt) REVERT: e 129 MET cc_start: 0.8151 (tmm) cc_final: 0.7658 (tmm) REVERT: e 173 ASP cc_start: 0.8512 (p0) cc_final: 0.8236 (p0) REVERT: f 68 ARG cc_start: 0.9531 (tpt90) cc_final: 0.9172 (tpt90) REVERT: g 46 PHE cc_start: 0.9003 (t80) cc_final: 0.8581 (t80) REVERT: h 59 LEU cc_start: 0.5881 (OUTLIER) cc_final: 0.5519 (mt) REVERT: j 52 ASP cc_start: 0.7462 (m-30) cc_final: 0.6860 (t0) REVERT: j 91 GLU cc_start: 0.9136 (mm-30) cc_final: 0.8688 (mm-30) REVERT: j 136 GLN cc_start: 0.9123 (tt0) cc_final: 0.8632 (tm-30) REVERT: k 1 MET cc_start: 0.8083 (mmm) cc_final: 0.7233 (tpt) REVERT: l 39 LYS cc_start: 0.9353 (OUTLIER) cc_final: 0.8939 (ptpp) REVERT: l 48 ARG cc_start: 0.8701 (mtm-85) cc_final: 0.8270 (mtm-85) REVERT: l 79 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8981 (mm) REVERT: l 82 LEU cc_start: 0.9506 (tp) cc_final: 0.9187 (tt) REVERT: l 96 LYS cc_start: 0.9229 (OUTLIER) cc_final: 0.8754 (mmtp) REVERT: l 111 ILE cc_start: 0.8334 (mm) cc_final: 0.8069 (mm) REVERT: m 3 GLN cc_start: 0.8573 (mt0) cc_final: 0.7788 (mp10) REVERT: m 14 LYS cc_start: 0.8780 (ptmm) cc_final: 0.8551 (ptmm) REVERT: m 106 ASP cc_start: 0.7053 (t0) cc_final: 0.6730 (t0) REVERT: m 110 GLU cc_start: 0.8209 (tm-30) cc_final: 0.7795 (tm-30) REVERT: m 127 LYS cc_start: 0.9021 (mtmm) cc_final: 0.8695 (mtmm) REVERT: m 136 MET cc_start: 0.5749 (mtm) cc_final: 0.5137 (ttt) REVERT: n 12 ARG cc_start: 0.7440 (mtt-85) cc_final: 0.7126 (mtt-85) REVERT: n 97 ILE cc_start: 0.8809 (mm) cc_final: 0.8484 (mm) REVERT: o 38 GLN cc_start: 0.8625 (mp10) cc_final: 0.8398 (mp10) REVERT: o 80 GLU cc_start: 0.8416 (mt-10) cc_final: 0.8103 (mm-30) REVERT: p 83 ILE cc_start: 0.9095 (mt) cc_final: 0.8696 (mm) REVERT: p 111 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8112 (mm-30) REVERT: q 19 GLN cc_start: 0.9238 (mt0) cc_final: 0.8667 (mp10) REVERT: q 23 TYR cc_start: 0.8402 (m-10) cc_final: 0.7984 (m-80) REVERT: q 55 GLN cc_start: 0.9234 (mt0) cc_final: 0.8988 (mt0) REVERT: q 80 ASN cc_start: 0.8755 (t0) cc_final: 0.8320 (m-40) REVERT: r 11 GLN cc_start: 0.7794 (mt0) cc_final: 0.7153 (mt0) REVERT: r 60 LYS cc_start: 0.9211 (mtpp) cc_final: 0.8911 (mttp) REVERT: r 62 GLU cc_start: 0.8237 (tp30) cc_final: 0.7585 (tp30) REVERT: r 71 LYS cc_start: 0.8408 (ttmt) cc_final: 0.8098 (tttt) REVERT: r 80 ARG cc_start: 0.8571 (mtm110) cc_final: 0.8253 (mtm110) REVERT: r 85 LYS cc_start: 0.8562 (ttmt) cc_final: 0.8151 (ttmt) REVERT: r 93 PHE cc_start: 0.8692 (p90) cc_final: 0.8475 (p90) REVERT: s 52 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7562 (pp20) REVERT: s 82 MET cc_start: 0.8489 (mmm) cc_final: 0.7931 (tpt) REVERT: s 88 ARG cc_start: 0.8848 (mmm160) cc_final: 0.8644 (mmm160) REVERT: t 14 PRO cc_start: 0.7703 (Cg_endo) cc_final: 0.7499 (Cg_exo) REVERT: t 24 MET cc_start: 0.8024 (ttp) cc_final: 0.7385 (tpp) REVERT: t 33 LYS cc_start: 0.8790 (tttt) cc_final: 0.8021 (pttp) REVERT: t 56 GLU cc_start: 0.8097 (mt-10) cc_final: 0.7856 (mm-30) REVERT: u 26 ASN cc_start: 0.8492 (t0) cc_final: 0.7799 (t0) REVERT: u 36 GLU cc_start: 0.8017 (pt0) cc_final: 0.7740 (pt0) REVERT: u 40 LEU cc_start: 0.8821 (pt) cc_final: 0.8461 (tt) REVERT: u 81 ARG cc_start: 0.8074 (mtm110) cc_final: 0.7641 (ptp90) REVERT: u 85 ARG cc_start: 0.7560 (ptt180) cc_final: 0.7172 (ptt180) REVERT: v 1 MET cc_start: 0.8525 (tmm) cc_final: 0.7767 (tmm) REVERT: v 7 GLU cc_start: 0.7481 (tt0) cc_final: 0.7111 (tt0) REVERT: v 12 GLN cc_start: 0.8666 (pp30) cc_final: 0.7823 (pp30) REVERT: v 41 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7510 (mt-10) REVERT: v 50 MET cc_start: 0.8954 (mtp) cc_final: 0.8637 (mtp) REVERT: v 71 LYS cc_start: 0.8883 (ptmm) cc_final: 0.8538 (ptmm) REVERT: x 5 GLN cc_start: 0.8740 (mm-40) cc_final: 0.8171 (mp10) REVERT: x 61 LYS cc_start: 0.8616 (mtpt) cc_final: 0.8226 (mtpp) REVERT: y 1 MET cc_start: 0.8103 (tmm) cc_final: 0.7847 (tmm) REVERT: y 13 GLU cc_start: 0.9482 (pt0) cc_final: 0.9143 (pt0) REVERT: y 45 GLN cc_start: 0.8698 (pt0) cc_final: 0.8169 (pp30) REVERT: y 59 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8707 (tm-30) REVERT: z 53 MET cc_start: 0.8322 (tmm) cc_final: 0.7841 (tmm) REVERT: B 21 LEU cc_start: 0.7935 (mt) cc_final: 0.7697 (mt) REVERT: C 37 LYS cc_start: 0.8726 (mtpp) cc_final: 0.8321 (mmmt) REVERT: D 12 ARG cc_start: 0.8675 (mmm160) cc_final: 0.7974 (tpp-160) REVERT: E 61 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8372 (pp) REVERT: F 1 MET cc_start: 0.7640 (ttp) cc_final: 0.7149 (tmm) REVERT: G 20 ARG cc_start: 0.8838 (ptt180) cc_final: 0.8491 (ptt-90) REVERT: G 29 PHE cc_start: 0.8185 (m-80) cc_final: 0.7981 (m-80) REVERT: G 161 PHE cc_start: 0.8909 (t80) cc_final: 0.8668 (t80) REVERT: H 11 LEU cc_start: 0.8750 (mp) cc_final: 0.8349 (mp) REVERT: H 41 TYR cc_start: 0.8476 (t80) cc_final: 0.8035 (t80) REVERT: H 44 LYS cc_start: 0.9305 (tptp) cc_final: 0.9052 (tptp) REVERT: H 89 VAL cc_start: 0.9224 (OUTLIER) cc_final: 0.8558 (p) REVERT: H 99 GLN cc_start: 0.7563 (mm-40) cc_final: 0.7343 (mm-40) REVERT: H 125 ARG cc_start: 0.8405 (mtm180) cc_final: 0.8020 (mtm180) REVERT: H 151 GLU cc_start: 0.7621 (mp0) cc_final: 0.6819 (mp0) REVERT: H 169 GLU cc_start: 0.7669 (tp30) cc_final: 0.7152 (tp30) REVERT: H 171 ARG cc_start: 0.6703 (ptm160) cc_final: 0.6437 (ttp80) REVERT: I 73 ASN cc_start: 0.9447 (m-40) cc_final: 0.9089 (m110) REVERT: I 74 TYR cc_start: 0.9167 (m-80) cc_final: 0.8381 (m-80) REVERT: I 76 LYS cc_start: 0.9298 (pttp) cc_final: 0.8995 (mmtt) REVERT: I 90 LEU cc_start: 0.9288 (mm) cc_final: 0.9025 (pp) REVERT: I 122 ILE cc_start: 0.7866 (OUTLIER) cc_final: 0.7453 (tp) REVERT: J 44 ARG cc_start: 0.8265 (ptt90) cc_final: 0.7748 (ptm-80) REVERT: J 96 GLN cc_start: 0.8609 (tm-30) cc_final: 0.8224 (tm-30) REVERT: J 155 LYS cc_start: 0.8620 (ptpp) cc_final: 0.8223 (ptpp) REVERT: J 162 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9064 (tm-30) REVERT: K 23 GLU cc_start: 0.9288 (tp30) cc_final: 0.8863 (tp30) REVERT: K 45 ARG cc_start: 0.7949 (ttp80) cc_final: 0.7636 (ttp80) REVERT: K 53 LYS cc_start: 0.8953 (tptp) cc_final: 0.8686 (tptp) REVERT: K 59 TYR cc_start: 0.8231 (m-80) cc_final: 0.7737 (m-80) REVERT: K 91 ARG cc_start: 0.7051 (OUTLIER) cc_final: 0.5796 (tpm170) REVERT: L 30 MET cc_start: 0.7998 (tpp) cc_final: 0.7707 (tpp) REVERT: L 105 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7202 (mt-10) REVERT: L 125 ASP cc_start: 0.8451 (m-30) cc_final: 0.8034 (m-30) REVERT: L 138 GLU cc_start: 0.8921 (mt-10) cc_final: 0.8492 (mt-10) REVERT: L 148 LYS cc_start: 0.9548 (tttt) cc_final: 0.9283 (mttt) REVERT: M 9 MET cc_start: 0.8892 (mtm) cc_final: 0.8524 (mpp) REVERT: M 37 ASN cc_start: 0.9025 (m-40) cc_final: 0.8742 (m-40) REVERT: M 72 GLU cc_start: 0.8376 (mp0) cc_final: 0.7764 (mp0) REVERT: M 76 ARG cc_start: 0.8633 (tpt90) cc_final: 0.7990 (tpt90) REVERT: M 85 TYR cc_start: 0.8068 (m-80) cc_final: 0.7587 (m-80) REVERT: N 88 GLU cc_start: 0.6762 (OUTLIER) cc_final: 0.6256 (pm20) REVERT: N 119 LYS cc_start: 0.8164 (ptmm) cc_final: 0.7456 (ptmm) REVERT: O 8 ILE cc_start: 0.7452 (mm) cc_final: 0.6999 (tp) REVERT: O 43 PRO cc_start: 0.8209 (Cg_endo) cc_final: 0.7949 (Cg_exo) REVERT: O 63 ASP cc_start: 0.6489 (t0) cc_final: 0.6092 (t0) REVERT: P 86 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.7963 (mtmm) REVERT: Q 48 LEU cc_start: 0.8201 (mm) cc_final: 0.7795 (mm) REVERT: R 28 ARG cc_start: 0.8491 (mmp80) cc_final: 0.7883 (mmp80) REVERT: R 52 ILE cc_start: 0.7075 (OUTLIER) cc_final: 0.6868 (mm) REVERT: R 72 ILE cc_start: 0.9367 (mm) cc_final: 0.9121 (mm) REVERT: S 5 MET cc_start: 0.8985 (tmm) cc_final: 0.8521 (tmm) REVERT: S 27 LYS cc_start: 0.8097 (ptmm) cc_final: 0.7675 (tttt) REVERT: S 59 GLN cc_start: 0.8931 (mt0) cc_final: 0.8705 (mt0) REVERT: S 60 ARG cc_start: 0.6000 (tpt170) cc_final: 0.5477 (mmm160) REVERT: S 72 PHE cc_start: 0.8359 (t80) cc_final: 0.7900 (t80) REVERT: S 75 LYS cc_start: 0.9033 (tppt) cc_final: 0.8622 (tppt) REVERT: S 82 LYS cc_start: 0.9155 (mmmt) cc_final: 0.8535 (mppt) REVERT: T 34 GLN cc_start: 0.8834 (mm110) cc_final: 0.8627 (mm110) REVERT: T 67 ASP cc_start: 0.8302 (m-30) cc_final: 0.7935 (m-30) REVERT: T 73 ASP cc_start: 0.7731 (t70) cc_final: 0.7298 (t70) REVERT: U 13 LYS cc_start: 0.8603 (tmtt) cc_final: 0.8006 (tptt) REVERT: U 17 TYR cc_start: 0.9140 (m-80) cc_final: 0.8877 (m-80) REVERT: V 10 ARG cc_start: 0.9257 (tpp80) cc_final: 0.8925 (tpp80) REVERT: V 16 MET cc_start: 0.8394 (mmm) cc_final: 0.8161 (mmm) REVERT: V 17 GLU cc_start: 0.8053 (mt-10) cc_final: 0.7679 (mt-10) REVERT: V 18 LYS cc_start: 0.9040 (mmtm) cc_final: 0.8773 (tptt) REVERT: V 20 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8140 (mm) REVERT: V 30 HIS cc_start: 0.8751 (t-90) cc_final: 0.8545 (t-90) REVERT: V 59 GLU cc_start: 0.8274 (tp30) cc_final: 0.7898 (tp30) REVERT: V 60 ILE cc_start: 0.9442 (mt) cc_final: 0.8967 (mt) REVERT: W 18 GLN cc_start: 0.4330 (OUTLIER) cc_final: 0.3891 (tt0) REVERT: W 24 ASP cc_start: 0.7545 (OUTLIER) cc_final: 0.7324 (p0) REVERT: X 13 HIS cc_start: 0.8419 (p90) cc_final: 0.7341 (m-70) REVERT: X 23 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8879 (mm-30) REVERT: Y 8 LYS cc_start: 0.7384 (mtpt) cc_final: 0.7163 (mttt) REVERT: Y 9 ARG cc_start: 0.9021 (mmt180) cc_final: 0.8760 (tpt-90) REVERT: Y 14 GLU cc_start: 0.8404 (OUTLIER) cc_final: 0.7635 (mp0) REVERT: Y 26 MET cc_start: 0.9397 (ttp) cc_final: 0.8788 (ptp) REVERT: Y 28 ARG cc_start: 0.9417 (mmm-85) cc_final: 0.9203 (mpp80) REVERT: Y 31 ILE cc_start: 0.9270 (mt) cc_final: 0.8999 (mp) REVERT: Y 35 TYR cc_start: 0.9206 (m-10) cc_final: 0.8785 (m-10) REVERT: Y 53 MET cc_start: 0.9015 (ppp) cc_final: 0.8596 (ppp) REVERT: Y 63 LYS cc_start: 0.8935 (mmmm) cc_final: 0.8677 (mtmt) REVERT: Y 69 ASN cc_start: 0.7945 (m-40) cc_final: 0.7530 (m110) REVERT: Z 30 GLU cc_start: 0.8583 (tt0) cc_final: 0.7674 (mm-30) REVERT: Z 43 GLU cc_start: 0.9052 (mt-10) cc_final: 0.8718 (mt-10) REVERT: 8 132 ARG cc_start: 0.4589 (OUTLIER) cc_final: 0.3760 (pmt-80) outliers start: 418 outliers final: 316 residues processed: 1794 average time/residue: 1.2778 time to fit residues: 3938.8913 Evaluate side-chains 1860 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1523 time to evaluate : 6.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 49 THR Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 5 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 10 GLU Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 131 VAL Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 31 ARG Chi-restraints excluded: chain h residue 35 VAL Chi-restraints excluded: chain h residue 59 LEU Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 114 LEU Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 110 GLU Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 33 ARG Chi-restraints excluded: chain l residue 39 LYS Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 6 SER Chi-restraints excluded: chain n residue 23 ASN 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 79 LEU Chi-restraints excluded: chain n residue 100 CYS Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 70 GLN Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 45 GLU Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain u residue 41 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 66 VAL Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 65 PHE Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain x residue 48 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 39 ASP Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 7 LYS Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 13 ASN Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 183 PHE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 167 TYR Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 29 THR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 122 ILE Chi-restraints excluded: chain I residue 141 VAL Chi-restraints excluded: chain I residue 196 GLU Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 12 GLU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 82 ASP Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 61 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 53 ILE Chi-restraints excluded: chain O residue 57 VAL Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 73 LEU Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 86 LYS Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 97 VAL 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 22 TYR Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 70 ARG Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 29 ILE Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 42 ASN Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 18 GLN Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 35 ARG Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 14 GLU Chi-restraints excluded: chain Y residue 27 MET Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Y residue 39 GLU Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 67 ASP Chi-restraints excluded: chain 8 residue 82 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 614 optimal weight: 20.0000 chunk 396 optimal weight: 10.0000 chunk 592 optimal weight: 20.0000 chunk 299 optimal weight: 5.9990 chunk 195 optimal weight: 20.0000 chunk 192 optimal weight: 5.9990 chunk 631 optimal weight: 10.0000 chunk 676 optimal weight: 20.0000 chunk 490 optimal weight: 7.9990 chunk 92 optimal weight: 10.0000 chunk 780 optimal weight: 7.9990 overall best weight: 7.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 36 GLN ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 GLN n 23 ASN ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 87 GLN w 53 HIS ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS I 53 GLN ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 77 ASN ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8236 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 0.107 158602 Z= 0.347 Angle : 0.739 17.585 237228 Z= 0.375 Chirality : 0.041 1.091 30311 Planarity : 0.006 0.090 12752 Dihedral : 23.854 178.440 79241 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 25.91 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.02 % Favored : 87.80 % Rotamer: Outliers : 8.07 % Allowed : 28.58 % Favored : 63.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -3.07 (0.10), residues: 5780 helix: -1.17 (0.11), residues: 1782 sheet: -1.86 (0.16), residues: 946 loop : -2.69 (0.10), residues: 3052 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP V 72 HIS 0.007 0.002 HIS E 30 PHE 0.048 0.002 PHE X 9 TYR 0.034 0.002 TYR q 75 ARG 0.017 0.001 ARG I 61 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1946 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1559 time to evaluate : 6.263 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 87 SER cc_start: 0.8928 (OUTLIER) cc_final: 0.8626 (p) REVERT: b 99 GLU cc_start: 0.8157 (tp30) cc_final: 0.7922 (tp30) REVERT: b 113 ASP cc_start: 0.8486 (t0) cc_final: 0.8180 (t0) REVERT: b 191 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8767 (mt) REVERT: b 224 MET cc_start: 0.8553 (mmt) cc_final: 0.8269 (mmt) REVERT: b 239 PHE cc_start: 0.8820 (OUTLIER) cc_final: 0.8495 (t80) REVERT: c 62 LYS cc_start: 0.8553 (mmmt) cc_final: 0.8227 (mtpt) REVERT: c 64 GLU cc_start: 0.8804 (OUTLIER) cc_final: 0.8537 (pt0) REVERT: c 94 GLN cc_start: 0.8433 (tm-30) cc_final: 0.7899 (tm-30) REVERT: c 105 LYS cc_start: 0.8782 (mttt) cc_final: 0.8521 (mtmt) REVERT: c 108 ASP cc_start: 0.8434 (m-30) cc_final: 0.8163 (m-30) REVERT: c 167 ASN cc_start: 0.9211 (t0) cc_final: 0.8916 (t0) REVERT: c 169 ARG cc_start: 0.8233 (ttp-170) cc_final: 0.7032 (ttp80) REVERT: d 22 ASP cc_start: 0.8565 (p0) cc_final: 0.8148 (p0) REVERT: d 61 ARG cc_start: 0.8209 (mtm110) cc_final: 0.7941 (mtm110) REVERT: d 147 LEU cc_start: 0.8655 (tp) cc_final: 0.8278 (tp) REVERT: e 18 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.6610 (tm-30) REVERT: e 25 MET cc_start: 0.9077 (mmp) cc_final: 0.8733 (mmt) REVERT: e 129 MET cc_start: 0.8101 (tmm) cc_final: 0.7598 (tmm) REVERT: e 173 ASP cc_start: 0.8493 (p0) cc_final: 0.8233 (p0) REVERT: f 68 ARG cc_start: 0.9515 (tpt90) cc_final: 0.9169 (tpt90) REVERT: h 59 LEU cc_start: 0.5847 (OUTLIER) cc_final: 0.5511 (mt) REVERT: j 13 ARG cc_start: 0.8741 (mtm-85) cc_final: 0.8510 (mtm-85) REVERT: j 52 ASP cc_start: 0.7478 (m-30) cc_final: 0.6764 (t0) REVERT: j 91 GLU cc_start: 0.9090 (mm-30) cc_final: 0.8727 (mm-30) REVERT: j 136 GLN cc_start: 0.9107 (tt0) cc_final: 0.8617 (tm-30) REVERT: k 1 MET cc_start: 0.8062 (mmm) cc_final: 0.7202 (tpt) REVERT: k 59 LYS cc_start: 0.8840 (mtpt) cc_final: 0.8616 (mtpt) REVERT: l 48 ARG cc_start: 0.8707 (mtm-85) cc_final: 0.8268 (mtm-85) REVERT: l 79 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8926 (mm) REVERT: l 82 LEU cc_start: 0.9513 (tp) cc_final: 0.9182 (tt) REVERT: l 96 LYS cc_start: 0.9185 (OUTLIER) cc_final: 0.8727 (mmtp) REVERT: l 111 ILE cc_start: 0.8323 (mm) cc_final: 0.8074 (mm) REVERT: m 3 GLN cc_start: 0.8464 (mt0) cc_final: 0.7681 (mp10) REVERT: m 14 LYS cc_start: 0.8779 (ptmm) cc_final: 0.8553 (ptmm) REVERT: m 22 GLN cc_start: 0.7801 (tp40) cc_final: 0.7580 (tp40) REVERT: m 91 TYR cc_start: 0.8733 (p90) cc_final: 0.8475 (p90) REVERT: m 106 ASP cc_start: 0.7006 (t0) cc_final: 0.6783 (t0) REVERT: m 110 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7744 (tm-30) REVERT: m 127 LYS cc_start: 0.9094 (mtmm) cc_final: 0.8744 (mtmm) REVERT: m 136 MET cc_start: 0.5783 (mtm) cc_final: 0.5081 (ttt) REVERT: n 9 GLN cc_start: 0.7778 (tt0) cc_final: 0.6954 (tt0) REVERT: n 76 VAL cc_start: 0.8878 (t) cc_final: 0.8565 (p) REVERT: n 97 ILE cc_start: 0.8782 (mm) cc_final: 0.8461 (mm) REVERT: o 38 GLN cc_start: 0.8638 (mp10) cc_final: 0.8411 (mp10) REVERT: o 80 GLU cc_start: 0.8439 (mt-10) cc_final: 0.8118 (mm-30) REVERT: p 83 ILE cc_start: 0.9067 (mt) cc_final: 0.8667 (mm) REVERT: p 111 GLU cc_start: 0.8364 (mm-30) cc_final: 0.8037 (mm-30) REVERT: q 19 GLN cc_start: 0.9238 (mt0) cc_final: 0.8701 (mp10) REVERT: q 23 TYR cc_start: 0.8338 (m-10) cc_final: 0.7995 (m-80) REVERT: q 59 LEU cc_start: 0.9501 (tp) cc_final: 0.9261 (tt) REVERT: q 80 ASN cc_start: 0.8698 (t0) cc_final: 0.8325 (m-40) REVERT: q 88 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8222 (mp0) REVERT: r 11 GLN cc_start: 0.8019 (mt0) cc_final: 0.7425 (mt0) REVERT: r 62 GLU cc_start: 0.8222 (tp30) cc_final: 0.7548 (tp30) REVERT: r 71 LYS cc_start: 0.8396 (ttmt) cc_final: 0.7944 (tttt) REVERT: r 80 ARG cc_start: 0.8500 (mtm110) cc_final: 0.8168 (mtm110) REVERT: r 85 LYS cc_start: 0.8560 (ttmt) cc_final: 0.8167 (ttmt) REVERT: s 52 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7479 (pp20) REVERT: s 82 MET cc_start: 0.8472 (mmm) cc_final: 0.7993 (tpt) REVERT: t 24 MET cc_start: 0.8079 (ttp) cc_final: 0.7304 (tpp) REVERT: t 56 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7871 (mm-30) REVERT: u 26 ASN cc_start: 0.8409 (t0) cc_final: 0.7808 (t0) REVERT: u 36 GLU cc_start: 0.7881 (pt0) cc_final: 0.7651 (pt0) REVERT: u 40 LEU cc_start: 0.8777 (pt) cc_final: 0.8466 (tt) REVERT: u 81 ARG cc_start: 0.7913 (mtm110) cc_final: 0.7533 (ptp90) REVERT: u 85 ARG cc_start: 0.7560 (ptt180) cc_final: 0.7161 (ptt180) REVERT: u 93 ARG cc_start: 0.8667 (mtm-85) cc_final: 0.8408 (mtm-85) REVERT: v 1 MET cc_start: 0.8516 (tmm) cc_final: 0.7801 (tmm) REVERT: v 7 GLU cc_start: 0.7505 (tt0) cc_final: 0.7218 (tt0) REVERT: v 12 GLN cc_start: 0.8605 (pp30) cc_final: 0.7767 (pp30) REVERT: v 41 GLU cc_start: 0.7851 (mt-10) cc_final: 0.7532 (mt-10) REVERT: v 50 MET cc_start: 0.8932 (mtp) cc_final: 0.8619 (mtp) REVERT: v 71 LYS cc_start: 0.8897 (ptmm) cc_final: 0.8558 (ptmm) REVERT: w 37 ARG cc_start: 0.7552 (tpp80) cc_final: 0.7102 (tpp80) REVERT: x 5 GLN cc_start: 0.8682 (mm-40) cc_final: 0.8123 (mp10) REVERT: x 61 LYS cc_start: 0.8589 (mtpt) cc_final: 0.8257 (mtpp) REVERT: y 4 LYS cc_start: 0.9466 (pttm) cc_final: 0.8920 (pttp) REVERT: y 13 GLU cc_start: 0.9462 (pt0) cc_final: 0.9080 (pt0) REVERT: y 45 GLN cc_start: 0.8707 (pt0) cc_final: 0.8163 (pp30) REVERT: y 47 ARG cc_start: 0.8718 (ttp-110) cc_final: 0.8165 (mtm-85) REVERT: y 59 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8892 (mm-30) REVERT: z 53 MET cc_start: 0.8183 (tmm) cc_final: 0.7801 (tmm) REVERT: B 39 ARG cc_start: 0.9045 (mmm160) cc_final: 0.8384 (mmm-85) REVERT: C 37 LYS cc_start: 0.8654 (mtpp) cc_final: 0.8276 (mmmt) REVERT: D 12 ARG cc_start: 0.8585 (mmm160) cc_final: 0.7930 (tpp-160) REVERT: E 61 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8372 (pp) REVERT: F 1 MET cc_start: 0.7642 (ttp) cc_final: 0.7117 (tmm) REVERT: F 32 LYS cc_start: 0.8777 (ptpt) cc_final: 0.8273 (pptt) REVERT: G 20 ARG cc_start: 0.8839 (ptt180) cc_final: 0.8492 (ptt-90) REVERT: G 161 PHE cc_start: 0.8997 (t80) cc_final: 0.8674 (t80) REVERT: H 41 TYR cc_start: 0.8499 (t80) cc_final: 0.8105 (t80) REVERT: H 44 LYS cc_start: 0.9312 (tptp) cc_final: 0.9030 (tptp) REVERT: H 89 VAL cc_start: 0.9225 (OUTLIER) cc_final: 0.8539 (p) REVERT: H 99 GLN cc_start: 0.7544 (mm-40) cc_final: 0.7315 (mm-40) REVERT: H 151 GLU cc_start: 0.7736 (mp0) cc_final: 0.6920 (mp0) REVERT: H 169 GLU cc_start: 0.7636 (tp30) cc_final: 0.7145 (tp30) REVERT: H 171 ARG cc_start: 0.6604 (ptm160) cc_final: 0.6375 (ttp80) REVERT: I 69 ARG cc_start: 0.8011 (OUTLIER) cc_final: 0.7806 (tmm160) REVERT: I 70 GLN cc_start: 0.9042 (pm20) cc_final: 0.8199 (pm20) REVERT: I 72 ARG cc_start: 0.8253 (ptt180) cc_final: 0.7992 (ptt90) REVERT: I 73 ASN cc_start: 0.9470 (m-40) cc_final: 0.9066 (m110) REVERT: I 74 TYR cc_start: 0.9155 (m-80) cc_final: 0.8368 (m-80) REVERT: I 76 LYS cc_start: 0.9282 (pttp) cc_final: 0.8974 (mmtt) REVERT: I 90 LEU cc_start: 0.9263 (mm) cc_final: 0.9004 (pp) REVERT: I 122 ILE cc_start: 0.7752 (OUTLIER) cc_final: 0.7332 (tp) REVERT: I 203 TYR cc_start: 0.8129 (m-80) cc_final: 0.7667 (m-80) REVERT: J 44 ARG cc_start: 0.8231 (ptt90) cc_final: 0.7704 (ptm-80) REVERT: J 61 LYS cc_start: 0.8542 (tppt) cc_final: 0.8190 (tppt) REVERT: J 96 GLN cc_start: 0.8601 (tm-30) cc_final: 0.8219 (tm-30) REVERT: J 150 GLU cc_start: 0.8686 (mp0) cc_final: 0.8169 (pm20) REVERT: J 155 LYS cc_start: 0.8672 (ptpp) cc_final: 0.8326 (ptpp) REVERT: J 159 SER cc_start: 0.8609 (p) cc_final: 0.8050 (p) REVERT: J 162 GLU cc_start: 0.9317 (tm-30) cc_final: 0.9082 (tm-30) REVERT: K 23 GLU cc_start: 0.9266 (tp30) cc_final: 0.8855 (tp30) REVERT: K 45 ARG cc_start: 0.7950 (ttp80) cc_final: 0.7672 (ttp80) REVERT: K 53 LYS cc_start: 0.8929 (tptp) cc_final: 0.8690 (tptp) REVERT: K 59 TYR cc_start: 0.8247 (m-80) cc_final: 0.7816 (m-80) REVERT: K 91 ARG cc_start: 0.7018 (OUTLIER) cc_final: 0.5715 (tpm170) REVERT: L 30 MET cc_start: 0.8023 (tpp) cc_final: 0.7698 (tpp) REVERT: L 85 GLN cc_start: 0.8580 (OUTLIER) cc_final: 0.8275 (mm-40) REVERT: L 102 TRP cc_start: 0.8927 (m-10) cc_final: 0.8594 (m-10) REVERT: L 105 GLU cc_start: 0.7666 (mt-10) cc_final: 0.7397 (mt-10) REVERT: L 125 ASP cc_start: 0.8428 (m-30) cc_final: 0.8025 (m-30) REVERT: L 138 GLU cc_start: 0.8906 (mt-10) cc_final: 0.8478 (mt-10) REVERT: M 9 MET cc_start: 0.8887 (mtm) cc_final: 0.8507 (mpp) REVERT: M 37 ASN cc_start: 0.9005 (m-40) cc_final: 0.8771 (m110) REVERT: M 85 TYR cc_start: 0.8163 (m-80) cc_final: 0.7671 (m-80) REVERT: M 86 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8574 (mmtm) REVERT: N 119 LYS cc_start: 0.8144 (ptmm) cc_final: 0.7440 (ptmm) REVERT: O 8 ILE cc_start: 0.7469 (mm) cc_final: 0.7012 (tp) REVERT: O 43 PRO cc_start: 0.8177 (Cg_endo) cc_final: 0.7933 (Cg_exo) REVERT: O 63 ASP cc_start: 0.6290 (t0) cc_final: 0.5921 (t0) REVERT: Q 48 LEU cc_start: 0.8117 (mm) cc_final: 0.7677 (mm) REVERT: Q 111 GLN cc_start: 0.7646 (mm110) cc_final: 0.7444 (mp10) REVERT: R 28 ARG cc_start: 0.8493 (mmp80) cc_final: 0.8222 (mmm160) REVERT: R 72 ILE cc_start: 0.9391 (mm) cc_final: 0.9137 (mm) REVERT: S 5 MET cc_start: 0.8943 (tmm) cc_final: 0.8461 (tmm) REVERT: S 27 LYS cc_start: 0.8029 (ptmm) cc_final: 0.7651 (tttt) REVERT: S 59 GLN cc_start: 0.8941 (mt0) cc_final: 0.8725 (mt0) REVERT: S 60 ARG cc_start: 0.5966 (tpt170) cc_final: 0.5448 (mmm160) REVERT: S 72 PHE cc_start: 0.8221 (t80) cc_final: 0.7988 (t80) REVERT: S 82 LYS cc_start: 0.9114 (mmmt) cc_final: 0.8495 (mppt) REVERT: T 67 ASP cc_start: 0.8354 (m-30) cc_final: 0.8016 (m-30) REVERT: T 73 ASP cc_start: 0.7704 (OUTLIER) cc_final: 0.7273 (t70) REVERT: U 13 LYS cc_start: 0.8592 (tmtt) cc_final: 0.8004 (tptt) REVERT: U 17 TYR cc_start: 0.9144 (m-80) cc_final: 0.8899 (m-80) REVERT: V 10 ARG cc_start: 0.9243 (tpp80) cc_final: 0.8898 (tpp80) REVERT: V 16 MET cc_start: 0.8403 (mmm) cc_final: 0.8153 (mmm) REVERT: V 17 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7644 (mt-10) REVERT: V 20 ILE cc_start: 0.8426 (OUTLIER) cc_final: 0.8097 (mm) REVERT: V 30 HIS cc_start: 0.8763 (t-90) cc_final: 0.8447 (t-90) REVERT: V 60 ILE cc_start: 0.9490 (mt) cc_final: 0.9103 (mt) REVERT: V 72 TRP cc_start: 0.8633 (m100) cc_final: 0.8099 (m100) REVERT: W 18 GLN cc_start: 0.4212 (OUTLIER) cc_final: 0.3820 (tt0) REVERT: W 24 ASP cc_start: 0.7429 (OUTLIER) cc_final: 0.7172 (p0) REVERT: X 13 HIS cc_start: 0.8399 (p90) cc_final: 0.7225 (m-70) REVERT: X 23 GLU cc_start: 0.9094 (mm-30) cc_final: 0.8804 (mm-30) REVERT: Y 8 LYS cc_start: 0.7251 (mtpt) cc_final: 0.7005 (mttt) REVERT: Y 9 ARG cc_start: 0.9008 (mmt180) cc_final: 0.8763 (tpt-90) REVERT: Y 14 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.7647 (mp0) REVERT: Y 23 ARG cc_start: 0.9397 (mpp80) cc_final: 0.9102 (mpp80) REVERT: Y 26 MET cc_start: 0.9368 (ttp) cc_final: 0.8785 (ptp) REVERT: Y 31 ILE cc_start: 0.9257 (mt) cc_final: 0.8984 (mp) REVERT: Y 35 TYR cc_start: 0.9198 (m-10) cc_final: 0.8726 (m-10) REVERT: Y 53 MET cc_start: 0.9104 (ppp) cc_final: 0.8862 (ppp) REVERT: Y 63 LYS cc_start: 0.8896 (mmmm) cc_final: 0.8650 (mtmt) REVERT: Z 30 GLU cc_start: 0.8520 (tt0) cc_final: 0.7578 (mm-30) REVERT: Z 36 PHE cc_start: 0.7402 (t80) cc_final: 0.6976 (t80) REVERT: Z 43 GLU cc_start: 0.8959 (mt-10) cc_final: 0.8700 (mt-10) REVERT: 8 132 ARG cc_start: 0.4550 (OUTLIER) cc_final: 0.3617 (pmt-80) outliers start: 387 outliers final: 314 residues processed: 1753 average time/residue: 1.3326 time to fit residues: 4030.3003 Evaluate side-chains 1856 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 336 poor density : 1520 time to evaluate : 6.145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 265 PHE Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 10 GLU Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 31 ARG Chi-restraints excluded: chain h residue 35 VAL Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 59 LEU Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain l residue 33 ARG Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 6 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 100 CYS Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 34 HIS Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 4 VAL Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 25 LEU Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 45 GLU Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 65 PHE Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain x residue 48 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 39 ASP Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 7 LYS Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 13 ASN Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 183 PHE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 167 TYR Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 29 THR Chi-restraints excluded: chain I residue 69 ARG Chi-restraints excluded: chain I residue 88 ASN Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 122 ILE Chi-restraints excluded: chain I residue 196 GLU Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 12 GLU Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 77 ASN Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 61 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 38 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 17 ASP Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 97 VAL 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 16 ILE Chi-restraints excluded: chain R residue 27 THR Chi-restraints excluded: chain R residue 44 ILE Chi-restraints excluded: chain R residue 52 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 70 ARG Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 42 ASN Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain W residue 18 GLN Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 14 GLU Chi-restraints excluded: chain Y residue 27 MET Chi-restraints excluded: chain Y residue 34 VAL Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 67 ASP Chi-restraints excluded: chain 8 residue 82 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 903 optimal weight: 10.0000 chunk 951 optimal weight: 10.0000 chunk 867 optimal weight: 10.0000 chunk 925 optimal weight: 10.0000 chunk 950 optimal weight: 10.0000 chunk 556 optimal weight: 20.0000 chunk 403 optimal weight: 10.0000 chunk 726 optimal weight: 10.0000 chunk 283 optimal weight: 5.9990 chunk 835 optimal weight: 10.0000 chunk 874 optimal weight: 10.0000 overall best weight: 9.1998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 87 GLN w 53 HIS ** y 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 77 ASN ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS S 61 ASN T 34 GLN ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8253 moved from start: 0.4495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.133 158602 Z= 0.415 Angle : 0.795 17.906 237228 Z= 0.401 Chirality : 0.043 1.090 30311 Planarity : 0.006 0.095 12752 Dihedral : 23.923 178.330 79241 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 28.71 Ramachandran Plot: Outliers : 0.17 % Allowed : 13.30 % Favored : 86.52 % Rotamer: Outliers : 7.98 % Allowed : 29.14 % Favored : 62.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -3.15 (0.10), residues: 5780 helix: -1.30 (0.11), residues: 1787 sheet: -1.83 (0.16), residues: 930 loop : -2.72 (0.10), residues: 3063 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP V 72 HIS 0.009 0.002 HIS E 30 PHE 0.048 0.003 PHE X 9 TYR 0.031 0.003 TYR q 75 ARG 0.018 0.001 ARG j 99 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1935 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 383 poor density : 1552 time to evaluate : 6.263 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: b 87 SER cc_start: 0.8943 (OUTLIER) cc_final: 0.8634 (p) REVERT: b 99 GLU cc_start: 0.8146 (tp30) cc_final: 0.7588 (tp30) REVERT: b 113 ASP cc_start: 0.8517 (t0) cc_final: 0.8207 (t0) REVERT: b 191 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8769 (mt) REVERT: b 224 MET cc_start: 0.8559 (mmt) cc_final: 0.8156 (mmm) REVERT: b 239 PHE cc_start: 0.8826 (OUTLIER) cc_final: 0.8599 (t80) REVERT: c 62 LYS cc_start: 0.8559 (mmmt) cc_final: 0.8227 (mtpt) REVERT: c 94 GLN cc_start: 0.8367 (tm-30) cc_final: 0.7768 (tm-30) REVERT: c 105 LYS cc_start: 0.8780 (mttt) cc_final: 0.8500 (mtmt) REVERT: c 108 ASP cc_start: 0.8449 (m-30) cc_final: 0.8174 (m-30) REVERT: c 167 ASN cc_start: 0.9213 (t0) cc_final: 0.8882 (t0) REVERT: c 169 ARG cc_start: 0.8207 (ttp-170) cc_final: 0.6984 (ttp80) REVERT: d 22 ASP cc_start: 0.8542 (p0) cc_final: 0.8113 (p0) REVERT: d 61 ARG cc_start: 0.8225 (mtm110) cc_final: 0.7956 (mtm110) REVERT: d 147 LEU cc_start: 0.8680 (tp) cc_final: 0.8457 (tp) REVERT: e 18 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.6682 (tm-30) REVERT: e 25 MET cc_start: 0.9119 (mmp) cc_final: 0.8856 (mmt) REVERT: e 129 MET cc_start: 0.8041 (tmm) cc_final: 0.7599 (tmm) REVERT: e 147 ARG cc_start: 0.7229 (mpp-170) cc_final: 0.6902 (mpp-170) REVERT: e 173 ASP cc_start: 0.8488 (p0) cc_final: 0.8228 (p0) REVERT: f 68 ARG cc_start: 0.9525 (tpt90) cc_final: 0.9165 (tpt90) REVERT: g 55 GLU cc_start: 0.8050 (tm-30) cc_final: 0.7845 (tt0) REVERT: h 59 LEU cc_start: 0.5679 (OUTLIER) cc_final: 0.5438 (mt) REVERT: j 13 ARG cc_start: 0.8735 (mtm-85) cc_final: 0.8478 (mtm-85) REVERT: j 52 ASP cc_start: 0.7458 (m-30) cc_final: 0.6814 (t0) REVERT: j 91 GLU cc_start: 0.9143 (mm-30) cc_final: 0.8796 (mm-30) REVERT: j 96 ARG cc_start: 0.8333 (mtm110) cc_final: 0.6756 (mtm110) REVERT: j 99 ARG cc_start: 0.8287 (tpp80) cc_final: 0.7997 (ttp-170) REVERT: j 136 GLN cc_start: 0.9116 (tt0) cc_final: 0.8632 (tm-30) REVERT: k 1 MET cc_start: 0.8034 (mmm) cc_final: 0.7134 (tpt) REVERT: k 59 LYS cc_start: 0.8859 (mtpt) cc_final: 0.8640 (mtpt) REVERT: l 39 LYS cc_start: 0.9347 (OUTLIER) cc_final: 0.8951 (ptpp) REVERT: l 48 ARG cc_start: 0.8708 (mtm-85) cc_final: 0.8256 (mtm-85) REVERT: l 79 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8941 (mm) REVERT: l 82 LEU cc_start: 0.9508 (tp) cc_final: 0.9167 (tt) REVERT: l 96 LYS cc_start: 0.9212 (OUTLIER) cc_final: 0.8707 (mmtp) REVERT: l 111 ILE cc_start: 0.8364 (mm) cc_final: 0.8117 (mm) REVERT: m 3 GLN cc_start: 0.8553 (mt0) cc_final: 0.7779 (mp10) REVERT: m 14 LYS cc_start: 0.8782 (ptmm) cc_final: 0.8559 (ptmm) REVERT: m 22 GLN cc_start: 0.7889 (tp40) cc_final: 0.7657 (tp40) REVERT: m 91 TYR cc_start: 0.8807 (p90) cc_final: 0.8504 (p90) REVERT: m 106 ASP cc_start: 0.6938 (t0) cc_final: 0.6732 (t0) REVERT: m 110 GLU cc_start: 0.8176 (tm-30) cc_final: 0.7763 (tm-30) REVERT: m 127 LYS cc_start: 0.9019 (mtmm) cc_final: 0.8664 (mtmm) REVERT: m 136 MET cc_start: 0.5780 (mtm) cc_final: 0.5042 (ttm) REVERT: n 76 VAL cc_start: 0.8918 (t) cc_final: 0.8600 (p) REVERT: n 97 ILE cc_start: 0.8818 (mm) cc_final: 0.8499 (mm) REVERT: o 38 GLN cc_start: 0.8657 (mp10) cc_final: 0.8389 (mp10) REVERT: o 80 GLU cc_start: 0.8493 (mt-10) cc_final: 0.8148 (mm-30) REVERT: o 98 GLN cc_start: 0.8615 (tp40) cc_final: 0.8376 (tp-100) REVERT: p 83 ILE cc_start: 0.9074 (mt) cc_final: 0.8673 (mm) REVERT: p 111 GLU cc_start: 0.8442 (mm-30) cc_final: 0.8117 (mm-30) REVERT: q 19 GLN cc_start: 0.9230 (mt0) cc_final: 0.8656 (mp10) REVERT: q 23 TYR cc_start: 0.8383 (m-10) cc_final: 0.7970 (m-80) REVERT: q 55 GLN cc_start: 0.9206 (mt0) cc_final: 0.8984 (mt0) REVERT: q 59 LEU cc_start: 0.9505 (tp) cc_final: 0.9275 (tt) REVERT: q 80 ASN cc_start: 0.8704 (t0) cc_final: 0.8320 (m-40) REVERT: q 88 GLU cc_start: 0.8559 (mm-30) cc_final: 0.8211 (mp0) REVERT: r 71 LYS cc_start: 0.8389 (ttmt) cc_final: 0.8127 (tttt) REVERT: r 80 ARG cc_start: 0.8556 (mtm110) cc_final: 0.8230 (mtm110) REVERT: r 85 LYS cc_start: 0.8562 (ttmt) cc_final: 0.8163 (ttmt) REVERT: s 52 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7474 (pp20) REVERT: s 82 MET cc_start: 0.8541 (mmm) cc_final: 0.7966 (tpt) REVERT: t 24 MET cc_start: 0.8058 (ttp) cc_final: 0.7184 (tpp) REVERT: t 48 GLN cc_start: 0.8850 (mt0) cc_final: 0.8328 (mt0) REVERT: t 56 GLU cc_start: 0.8158 (mt-10) cc_final: 0.7945 (mm-30) REVERT: u 26 ASN cc_start: 0.8430 (t0) cc_final: 0.7827 (t0) REVERT: u 36 GLU cc_start: 0.7958 (pt0) cc_final: 0.7666 (pt0) REVERT: u 39 ASN cc_start: 0.9045 (t0) cc_final: 0.8769 (t0) REVERT: u 40 LEU cc_start: 0.8782 (pt) cc_final: 0.8456 (tt) REVERT: u 81 ARG cc_start: 0.7960 (mtm110) cc_final: 0.7618 (ptp90) REVERT: u 85 ARG cc_start: 0.7594 (ptt180) cc_final: 0.7192 (ptt180) REVERT: u 93 ARG cc_start: 0.8658 (mtm-85) cc_final: 0.8379 (mtm-85) REVERT: v 1 MET cc_start: 0.8529 (tmm) cc_final: 0.7796 (tmm) REVERT: v 7 GLU cc_start: 0.7493 (tt0) cc_final: 0.7219 (tt0) REVERT: v 12 GLN cc_start: 0.8618 (pp30) cc_final: 0.7767 (pp30) REVERT: v 41 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7587 (mt-10) REVERT: v 50 MET cc_start: 0.8942 (mtp) cc_final: 0.8435 (ttt) REVERT: v 71 LYS cc_start: 0.8889 (ptmm) cc_final: 0.8553 (ptmm) REVERT: w 37 ARG cc_start: 0.7495 (tpp80) cc_final: 0.7041 (tpp80) REVERT: x 5 GLN cc_start: 0.8707 (mm-40) cc_final: 0.8124 (mp10) REVERT: x 61 LYS cc_start: 0.8598 (mtpt) cc_final: 0.8265 (mtpp) REVERT: y 1 MET cc_start: 0.7999 (tmm) cc_final: 0.7574 (tmm) REVERT: y 4 LYS cc_start: 0.9436 (pttm) cc_final: 0.8854 (pttm) REVERT: y 13 GLU cc_start: 0.9474 (pt0) cc_final: 0.9170 (pt0) REVERT: y 47 ARG cc_start: 0.8751 (ttp-110) cc_final: 0.8212 (mtm-85) REVERT: y 56 LEU cc_start: 0.9564 (OUTLIER) cc_final: 0.9287 (tt) REVERT: y 59 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8714 (tm-30) REVERT: z 53 MET cc_start: 0.8288 (tmm) cc_final: 0.7833 (tmm) REVERT: B 39 ARG cc_start: 0.9042 (mmm160) cc_final: 0.8397 (mmm-85) REVERT: C 37 LYS cc_start: 0.8696 (mtpp) cc_final: 0.8378 (mmmt) REVERT: D 12 ARG cc_start: 0.8642 (mmm160) cc_final: 0.8240 (tpp-160) REVERT: E 61 LEU cc_start: 0.8688 (OUTLIER) cc_final: 0.8352 (pp) REVERT: F 1 MET cc_start: 0.7732 (ttp) cc_final: 0.7140 (tmm) REVERT: F 32 LYS cc_start: 0.8720 (ptpt) cc_final: 0.8455 (mtpt) REVERT: G 21 TYR cc_start: 0.8657 (m-80) cc_final: 0.8295 (m-80) REVERT: G 161 PHE cc_start: 0.8990 (t80) cc_final: 0.8693 (t80) REVERT: H 41 TYR cc_start: 0.8492 (t80) cc_final: 0.8065 (t80) REVERT: H 44 LYS cc_start: 0.9322 (tptp) cc_final: 0.9042 (tptp) REVERT: H 89 VAL cc_start: 0.9232 (OUTLIER) cc_final: 0.8561 (p) REVERT: H 99 GLN cc_start: 0.7544 (mm-40) cc_final: 0.7330 (mm-40) REVERT: H 151 GLU cc_start: 0.7619 (mp0) cc_final: 0.6780 (mp0) REVERT: H 169 GLU cc_start: 0.7647 (tp30) cc_final: 0.7150 (tp30) REVERT: H 171 ARG cc_start: 0.6696 (ptm160) cc_final: 0.6427 (ttp80) REVERT: I 70 GLN cc_start: 0.9047 (pm20) cc_final: 0.8190 (pm20) REVERT: I 72 ARG cc_start: 0.8305 (ptt180) cc_final: 0.8034 (ptt90) REVERT: I 73 ASN cc_start: 0.9468 (m-40) cc_final: 0.9067 (m110) REVERT: I 74 TYR cc_start: 0.9175 (m-80) cc_final: 0.8337 (m-80) REVERT: I 76 LYS cc_start: 0.9296 (pttp) cc_final: 0.8984 (mmtt) REVERT: I 90 LEU cc_start: 0.9257 (mm) cc_final: 0.9026 (pp) REVERT: I 122 ILE cc_start: 0.7846 (OUTLIER) cc_final: 0.7441 (tp) REVERT: J 22 LYS cc_start: 0.8273 (tptp) cc_final: 0.8041 (tptt) REVERT: J 44 ARG cc_start: 0.8257 (ptt90) cc_final: 0.7690 (ptm-80) REVERT: J 96 GLN cc_start: 0.8581 (tm-30) cc_final: 0.8193 (tm-30) REVERT: J 150 GLU cc_start: 0.8686 (mp0) cc_final: 0.8154 (pm20) REVERT: J 155 LYS cc_start: 0.8625 (ptpp) cc_final: 0.8238 (ptpp) REVERT: J 159 SER cc_start: 0.8661 (p) cc_final: 0.8102 (p) REVERT: J 162 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9080 (tm-30) REVERT: K 23 GLU cc_start: 0.9288 (tp30) cc_final: 0.8886 (tp30) REVERT: K 38 ARG cc_start: 0.7566 (ttm170) cc_final: 0.6908 (ttp-170) REVERT: K 45 ARG cc_start: 0.7892 (ttp80) cc_final: 0.7573 (ttp80) REVERT: K 53 LYS cc_start: 0.8904 (tptp) cc_final: 0.8687 (tptp) REVERT: K 59 TYR cc_start: 0.8274 (m-80) cc_final: 0.7800 (m-80) REVERT: K 91 ARG cc_start: 0.7048 (OUTLIER) cc_final: 0.5777 (tpm170) REVERT: L 30 MET cc_start: 0.8043 (tpp) cc_final: 0.7729 (tpp) REVERT: L 85 GLN cc_start: 0.8556 (OUTLIER) cc_final: 0.8232 (mm-40) REVERT: L 105 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7229 (mt-10) REVERT: L 125 ASP cc_start: 0.8480 (m-30) cc_final: 0.8087 (m-30) REVERT: L 138 GLU cc_start: 0.8928 (mt-10) cc_final: 0.8498 (mt-10) REVERT: M 9 MET cc_start: 0.8902 (mtm) cc_final: 0.8474 (mpp) REVERT: M 12 ARG cc_start: 0.8780 (mmm-85) cc_final: 0.8422 (mmm-85) REVERT: M 37 ASN cc_start: 0.8973 (m-40) cc_final: 0.8712 (m110) REVERT: M 72 GLU cc_start: 0.8425 (mp0) cc_final: 0.7880 (mp0) REVERT: M 85 TYR cc_start: 0.8175 (m-80) cc_final: 0.7660 (m-80) REVERT: M 86 LYS cc_start: 0.9030 (OUTLIER) cc_final: 0.8613 (mmtm) REVERT: M 95 MET cc_start: 0.8893 (OUTLIER) cc_final: 0.8619 (tpp) REVERT: N 87 MET cc_start: 0.7830 (tmm) cc_final: 0.7373 (pmm) REVERT: N 119 LYS cc_start: 0.8213 (ptmm) cc_final: 0.7462 (ptmm) REVERT: O 8 ILE cc_start: 0.7473 (mm) cc_final: 0.7024 (tp) REVERT: O 43 PRO cc_start: 0.8164 (Cg_endo) cc_final: 0.7933 (Cg_exo) REVERT: O 63 ASP cc_start: 0.6352 (t0) cc_final: 0.5961 (t0) REVERT: Q 42 LYS cc_start: 0.7941 (ptpp) cc_final: 0.7295 (mttp) REVERT: Q 48 LEU cc_start: 0.8121 (mm) cc_final: 0.7691 (mm) REVERT: R 28 ARG cc_start: 0.8473 (mmp80) cc_final: 0.7874 (mmp80) REVERT: R 72 ILE cc_start: 0.9395 (mm) cc_final: 0.9151 (mm) REVERT: S 5 MET cc_start: 0.8952 (tmm) cc_final: 0.8469 (tmm) REVERT: S 27 LYS cc_start: 0.8077 (ptmm) cc_final: 0.7649 (tttt) REVERT: S 60 ARG cc_start: 0.5885 (tpt170) cc_final: 0.5385 (mmm160) REVERT: S 65 GLN cc_start: 0.8983 (mt0) cc_final: 0.8491 (tt0) REVERT: S 75 LYS cc_start: 0.9030 (tppt) cc_final: 0.8795 (tppt) REVERT: T 71 ARG cc_start: 0.8482 (ttp80) cc_final: 0.8076 (ttp80) REVERT: T 73 ASP cc_start: 0.7731 (t70) cc_final: 0.7324 (t70) REVERT: U 13 LYS cc_start: 0.8638 (tmtt) cc_final: 0.8049 (tptt) REVERT: U 17 TYR cc_start: 0.9150 (m-80) cc_final: 0.8895 (m-80) REVERT: U 28 ARG cc_start: 0.7016 (tmm-80) cc_final: 0.6674 (ttt180) REVERT: V 5 ARG cc_start: 0.8287 (OUTLIER) cc_final: 0.7940 (ptm160) REVERT: V 10 ARG cc_start: 0.9192 (tpp80) cc_final: 0.8845 (tpp80) REVERT: V 17 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7756 (mt-10) REVERT: V 20 ILE cc_start: 0.8480 (OUTLIER) cc_final: 0.8171 (mm) REVERT: V 72 TRP cc_start: 0.8615 (m100) cc_final: 0.8129 (m100) REVERT: W 18 GLN cc_start: 0.4121 (OUTLIER) cc_final: 0.3707 (tt0) REVERT: W 24 ASP cc_start: 0.7453 (OUTLIER) cc_final: 0.7215 (p0) REVERT: W 56 ARG cc_start: 0.8693 (ttm-80) cc_final: 0.8124 (ttt180) REVERT: X 13 HIS cc_start: 0.8377 (p90) cc_final: 0.7192 (m-70) REVERT: X 40 PHE cc_start: 0.9278 (OUTLIER) cc_final: 0.8726 (t80) REVERT: X 65 MET cc_start: 0.8584 (mtt) cc_final: 0.7971 (mpp) REVERT: Y 8 LYS cc_start: 0.7305 (mtpt) cc_final: 0.7067 (mttt) REVERT: Y 9 ARG cc_start: 0.9018 (mmt180) cc_final: 0.8787 (tpt-90) REVERT: Y 14 GLU cc_start: 0.8411 (OUTLIER) cc_final: 0.7608 (mp0) REVERT: Y 31 ILE cc_start: 0.9247 (mt) cc_final: 0.9027 (mp) REVERT: Y 35 TYR cc_start: 0.9274 (m-10) cc_final: 0.8889 (m-10) REVERT: Y 53 MET cc_start: 0.9077 (ppp) cc_final: 0.8814 (ppp) REVERT: Y 63 LYS cc_start: 0.8878 (mmmm) cc_final: 0.8648 (mtmt) REVERT: Z 30 GLU cc_start: 0.8555 (tt0) cc_final: 0.7631 (mm-30) REVERT: Z 34 ARG cc_start: 0.6709 (OUTLIER) cc_final: 0.3836 (tmm160) REVERT: Z 36 PHE cc_start: 0.7918 (t80) cc_final: 0.7447 (t80) REVERT: Z 43 GLU cc_start: 0.9049 (mt-10) cc_final: 0.8671 (mt-10) REVERT: 8 132 ARG cc_start: 0.4587 (OUTLIER) cc_final: 0.3737 (pmt-80) outliers start: 383 outliers final: 324 residues processed: 1742 average time/residue: 1.3079 time to fit residues: 3905.5094 Evaluate side-chains 1872 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 1523 time to evaluate : 5.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 222 THR Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain c residue 12 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 100 LEU Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 10 GLU Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain e residue 156 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 75 VAL Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 144 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 31 ARG Chi-restraints excluded: chain h residue 35 VAL Chi-restraints excluded: chain h residue 59 LEU Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain k residue 116 ILE Chi-restraints excluded: chain l residue 33 ARG Chi-restraints excluded: chain l residue 39 LYS Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 6 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 100 CYS Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 56 LYS Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 45 GLU Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 13 SER Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 65 PHE Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain x residue 48 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 39 ASP Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 7 LYS Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 13 ASN Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 66 ILE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 183 PHE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 9 ILE Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 8 LEU Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 29 THR Chi-restraints excluded: chain I residue 88 ASN Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 122 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 12 GLU Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 61 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 34 LEU Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 17 ASP Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 97 VAL 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 44 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 70 ARG Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 29 ILE Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 42 ASN Chi-restraints excluded: chain S residue 61 ASN Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 61 GLN Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 5 ARG Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain W residue 18 GLN Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 14 GLU Chi-restraints excluded: chain Y residue 56 ILE Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 67 ASP Chi-restraints excluded: chain 8 residue 82 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 921 optimal weight: 50.0000 chunk 607 optimal weight: 20.0000 chunk 978 optimal weight: 10.0000 chunk 597 optimal weight: 20.0000 chunk 464 optimal weight: 8.9990 chunk 680 optimal weight: 20.0000 chunk 1026 optimal weight: 3.9990 chunk 944 optimal weight: 10.0000 chunk 817 optimal weight: 20.0000 chunk 84 optimal weight: 5.9990 chunk 631 optimal weight: 10.0000 overall best weight: 7.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 15 GLN ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 87 GLN w 53 HIS ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** S 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 moved from start: 0.4560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.111 158602 Z= 0.358 Angle : 0.753 17.459 237228 Z= 0.381 Chirality : 0.041 1.068 30311 Planarity : 0.006 0.084 12752 Dihedral : 23.918 178.475 79241 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 26.49 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.37 % Favored : 87.46 % Rotamer: Outliers : 7.40 % Allowed : 30.12 % Favored : 62.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -3.10 (0.10), residues: 5780 helix: -1.24 (0.11), residues: 1777 sheet: -1.83 (0.16), residues: 925 loop : -2.69 (0.10), residues: 3078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP V 72 HIS 0.010 0.002 HIS D 16 PHE 0.051 0.003 PHE X 9 TYR 0.037 0.002 TYR T 68 ARG 0.014 0.001 ARG U 70 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11560 Ramachandran restraints generated. 5780 Oldfield, 0 Emsley, 5780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1897 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1542 time to evaluate : 6.221 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: b 99 GLU cc_start: 0.8199 (tp30) cc_final: 0.7947 (tp30) REVERT: b 113 ASP cc_start: 0.8490 (t0) cc_final: 0.8191 (t0) REVERT: b 191 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8757 (mt) REVERT: b 224 MET cc_start: 0.8594 (mmt) cc_final: 0.8310 (mmt) REVERT: b 239 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.8528 (t80) REVERT: c 62 LYS cc_start: 0.8555 (mmmt) cc_final: 0.8226 (mtpt) REVERT: c 64 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8518 (pt0) REVERT: c 94 GLN cc_start: 0.8431 (tm-30) cc_final: 0.7651 (tm-30) REVERT: c 105 LYS cc_start: 0.8788 (mttt) cc_final: 0.8511 (mtmt) REVERT: c 108 ASP cc_start: 0.8438 (m-30) cc_final: 0.8168 (m-30) REVERT: c 167 ASN cc_start: 0.9212 (t0) cc_final: 0.8906 (t0) REVERT: c 169 ARG cc_start: 0.8190 (ttp-170) cc_final: 0.6965 (ttp80) REVERT: d 22 ASP cc_start: 0.8512 (p0) cc_final: 0.8090 (p0) REVERT: d 61 ARG cc_start: 0.8211 (mtm110) cc_final: 0.7974 (mtm110) REVERT: d 147 LEU cc_start: 0.8713 (tp) cc_final: 0.8364 (tp) REVERT: e 18 GLU cc_start: 0.7673 (OUTLIER) cc_final: 0.6695 (tm-30) REVERT: e 19 PHE cc_start: 0.6534 (m-10) cc_final: 0.6208 (m-10) REVERT: e 25 MET cc_start: 0.9084 (mmp) cc_final: 0.8821 (mmt) REVERT: e 129 MET cc_start: 0.8042 (tmm) cc_final: 0.7605 (tmm) REVERT: e 147 ARG cc_start: 0.7200 (mpp-170) cc_final: 0.6856 (mpp-170) REVERT: e 173 ASP cc_start: 0.8456 (p0) cc_final: 0.8178 (p0) REVERT: f 68 ARG cc_start: 0.9512 (tpt90) cc_final: 0.9163 (tpt90) REVERT: g 55 GLU cc_start: 0.8070 (tm-30) cc_final: 0.7833 (tt0) REVERT: h 59 LEU cc_start: 0.5593 (OUTLIER) cc_final: 0.5348 (mt) REVERT: j 13 ARG cc_start: 0.8776 (mtm-85) cc_final: 0.8525 (mtm-85) REVERT: j 52 ASP cc_start: 0.7467 (m-30) cc_final: 0.6850 (t0) REVERT: j 91 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8641 (mm-30) REVERT: j 96 ARG cc_start: 0.8278 (mtm110) cc_final: 0.6874 (mtm110) REVERT: j 99 ARG cc_start: 0.8169 (tpp80) cc_final: 0.7954 (ttp-170) REVERT: j 136 GLN cc_start: 0.9107 (tt0) cc_final: 0.8620 (tm-30) REVERT: k 1 MET cc_start: 0.8043 (mmm) cc_final: 0.6800 (tpt) REVERT: k 32 TYR cc_start: 0.8813 (OUTLIER) cc_final: 0.7502 (p90) REVERT: k 59 LYS cc_start: 0.8844 (mtpt) cc_final: 0.8631 (mtpt) REVERT: l 48 ARG cc_start: 0.8699 (mtm-85) cc_final: 0.8253 (mtm-85) REVERT: l 79 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8945 (mm) REVERT: l 82 LEU cc_start: 0.9514 (tp) cc_final: 0.9164 (tt) REVERT: l 96 LYS cc_start: 0.9183 (OUTLIER) cc_final: 0.8702 (mmtp) REVERT: l 111 ILE cc_start: 0.8366 (mm) cc_final: 0.8125 (mm) REVERT: m 3 GLN cc_start: 0.8504 (mt0) cc_final: 0.7732 (mp10) REVERT: m 14 LYS cc_start: 0.8783 (ptmm) cc_final: 0.8554 (ptmm) REVERT: m 22 GLN cc_start: 0.7825 (tp40) cc_final: 0.7599 (tp40) REVERT: m 91 TYR cc_start: 0.8779 (p90) cc_final: 0.8527 (p90) REVERT: m 105 MET cc_start: 0.8112 (OUTLIER) cc_final: 0.7802 (mtt) REVERT: m 110 GLU cc_start: 0.8143 (tm-30) cc_final: 0.7735 (tm-30) REVERT: m 127 LYS cc_start: 0.9054 (mtmm) cc_final: 0.8691 (mtmm) REVERT: m 136 MET cc_start: 0.5730 (mtm) cc_final: 0.5036 (ttm) REVERT: n 9 GLN cc_start: 0.7793 (tt0) cc_final: 0.6924 (tt0) REVERT: n 76 VAL cc_start: 0.8892 (t) cc_final: 0.8576 (p) REVERT: n 97 ILE cc_start: 0.8730 (mm) cc_final: 0.8407 (mm) REVERT: o 38 GLN cc_start: 0.8618 (mp10) cc_final: 0.8317 (mp10) REVERT: o 80 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8104 (mm-30) REVERT: p 83 ILE cc_start: 0.9057 (mt) cc_final: 0.8651 (mm) REVERT: p 111 GLU cc_start: 0.8373 (mm-30) cc_final: 0.8082 (mm-30) REVERT: q 19 GLN cc_start: 0.9233 (mt0) cc_final: 0.8698 (mp10) REVERT: q 23 TYR cc_start: 0.8343 (m-10) cc_final: 0.8008 (m-80) REVERT: q 59 LEU cc_start: 0.9502 (tp) cc_final: 0.9272 (tt) REVERT: q 80 ASN cc_start: 0.8674 (t0) cc_final: 0.8305 (m-40) REVERT: q 88 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8349 (mp0) REVERT: r 11 GLN cc_start: 0.7971 (mt0) cc_final: 0.7615 (mt0) REVERT: r 71 LYS cc_start: 0.8404 (ttmt) cc_final: 0.8110 (tttt) REVERT: r 80 ARG cc_start: 0.8511 (mtm110) cc_final: 0.8154 (mtm110) REVERT: r 85 LYS cc_start: 0.8573 (ttmt) cc_final: 0.8213 (ttmt) REVERT: s 8 ARG cc_start: 0.8460 (ptp-170) cc_final: 0.8241 (ptp-170) REVERT: s 42 LYS cc_start: 0.7854 (pttt) cc_final: 0.7404 (ttpt) REVERT: s 52 GLU cc_start: 0.8183 (OUTLIER) cc_final: 0.7434 (pp20) REVERT: s 82 MET cc_start: 0.8496 (mmm) cc_final: 0.7973 (tpt) REVERT: t 24 MET cc_start: 0.8013 (ttp) cc_final: 0.7121 (tpp) REVERT: t 33 LYS cc_start: 0.8941 (pttt) cc_final: 0.8649 (pttp) REVERT: t 48 GLN cc_start: 0.8843 (mt0) cc_final: 0.8444 (mt0) REVERT: t 56 GLU cc_start: 0.8127 (mt-10) cc_final: 0.7839 (mm-30) REVERT: u 9 GLU cc_start: 0.8365 (tp30) cc_final: 0.8065 (tp30) REVERT: u 26 ASN cc_start: 0.8427 (t0) cc_final: 0.7847 (t0) REVERT: u 39 ASN cc_start: 0.9042 (t0) cc_final: 0.8777 (t0) REVERT: u 40 LEU cc_start: 0.8777 (pt) cc_final: 0.8454 (tt) REVERT: u 81 ARG cc_start: 0.7953 (mtm110) cc_final: 0.7557 (ptp90) REVERT: u 85 ARG cc_start: 0.7601 (ptt180) cc_final: 0.7213 (ptt180) REVERT: v 1 MET cc_start: 0.8531 (tmm) cc_final: 0.7875 (tmm) REVERT: v 7 GLU cc_start: 0.7512 (tt0) cc_final: 0.7250 (tt0) REVERT: v 12 GLN cc_start: 0.8600 (pp30) cc_final: 0.7756 (pp30) REVERT: v 41 GLU cc_start: 0.7878 (mt-10) cc_final: 0.7560 (mt-10) REVERT: v 50 MET cc_start: 0.8920 (mtp) cc_final: 0.8434 (ttt) REVERT: v 71 LYS cc_start: 0.8901 (ptmm) cc_final: 0.8575 (ptmm) REVERT: w 37 ARG cc_start: 0.7508 (tpp80) cc_final: 0.7041 (tpp80) REVERT: x 5 GLN cc_start: 0.8671 (mm-40) cc_final: 0.8091 (mp10) REVERT: x 61 LYS cc_start: 0.8593 (mtpt) cc_final: 0.8258 (mtpp) REVERT: y 13 GLU cc_start: 0.9468 (pt0) cc_final: 0.9143 (pt0) REVERT: y 45 GLN cc_start: 0.8629 (pt0) cc_final: 0.8203 (pp30) REVERT: y 47 ARG cc_start: 0.8762 (ttp-110) cc_final: 0.8170 (mtm-85) REVERT: y 48 ARG cc_start: 0.8951 (mmt180) cc_final: 0.8540 (mmt180) REVERT: y 56 LEU cc_start: 0.9560 (OUTLIER) cc_final: 0.9310 (tt) REVERT: y 59 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8695 (tm-30) REVERT: z 53 MET cc_start: 0.8193 (tmm) cc_final: 0.7818 (tmm) REVERT: B 39 ARG cc_start: 0.9049 (mmm160) cc_final: 0.8414 (mmm-85) REVERT: C 37 LYS cc_start: 0.8666 (mtpp) cc_final: 0.8344 (mmmt) REVERT: D 12 ARG cc_start: 0.8574 (mmm160) cc_final: 0.7999 (tpt170) REVERT: E 61 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8364 (pp) REVERT: F 1 MET cc_start: 0.7727 (ttp) cc_final: 0.7126 (tmm) REVERT: F 32 LYS cc_start: 0.8717 (ptpt) cc_final: 0.8218 (pptt) REVERT: G 21 TYR cc_start: 0.8650 (m-80) cc_final: 0.8287 (m-80) REVERT: G 161 PHE cc_start: 0.8904 (t80) cc_final: 0.8658 (t80) REVERT: H 41 TYR cc_start: 0.8547 (t80) cc_final: 0.8146 (t80) REVERT: H 44 LYS cc_start: 0.9318 (tptp) cc_final: 0.9025 (tptp) REVERT: H 63 ILE cc_start: 0.8079 (OUTLIER) cc_final: 0.7877 (mm) REVERT: H 89 VAL cc_start: 0.9234 (OUTLIER) cc_final: 0.8549 (p) REVERT: H 99 GLN cc_start: 0.7538 (mm-40) cc_final: 0.7325 (mm-40) REVERT: H 151 GLU cc_start: 0.7709 (mp0) cc_final: 0.6878 (mp0) REVERT: H 169 GLU cc_start: 0.7624 (tp30) cc_final: 0.7137 (tp30) REVERT: H 171 ARG cc_start: 0.6676 (ptm160) cc_final: 0.6440 (ttp80) REVERT: I 70 GLN cc_start: 0.9001 (pm20) cc_final: 0.8009 (pm20) REVERT: I 72 ARG cc_start: 0.8322 (ptt180) cc_final: 0.8059 (ptt90) REVERT: I 73 ASN cc_start: 0.9456 (m-40) cc_final: 0.9079 (m110) REVERT: I 74 TYR cc_start: 0.9143 (m-80) cc_final: 0.8310 (m-80) REVERT: I 76 LYS cc_start: 0.9277 (pttp) cc_final: 0.8963 (mmtt) REVERT: I 90 LEU cc_start: 0.9243 (mm) cc_final: 0.9014 (pp) REVERT: I 122 ILE cc_start: 0.7816 (OUTLIER) cc_final: 0.7312 (tp) REVERT: I 203 TYR cc_start: 0.8388 (m-80) cc_final: 0.7850 (m-10) REVERT: J 22 LYS cc_start: 0.8242 (tptp) cc_final: 0.8035 (tptt) REVERT: J 44 ARG cc_start: 0.8222 (ptt90) cc_final: 0.7647 (ptm-80) REVERT: J 96 GLN cc_start: 0.8611 (tm-30) cc_final: 0.8250 (tm-30) REVERT: J 150 GLU cc_start: 0.8657 (mp0) cc_final: 0.8138 (pm20) REVERT: J 155 LYS cc_start: 0.8719 (ptpp) cc_final: 0.8140 (ptpp) REVERT: J 159 SER cc_start: 0.8677 (p) cc_final: 0.8133 (p) REVERT: J 162 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9075 (tm-30) REVERT: K 23 GLU cc_start: 0.9282 (tp30) cc_final: 0.8883 (tp30) REVERT: K 38 ARG cc_start: 0.7571 (ttm170) cc_final: 0.6897 (ttp-170) REVERT: K 53 LYS cc_start: 0.8965 (tptp) cc_final: 0.8713 (tptp) REVERT: K 59 TYR cc_start: 0.8318 (m-80) cc_final: 0.7882 (m-80) REVERT: K 91 ARG cc_start: 0.7013 (OUTLIER) cc_final: 0.5829 (tpm170) REVERT: L 30 MET cc_start: 0.8056 (tpp) cc_final: 0.7747 (tpp) REVERT: L 85 GLN cc_start: 0.8612 (OUTLIER) cc_final: 0.8338 (mm-40) REVERT: L 102 TRP cc_start: 0.8921 (m-10) cc_final: 0.8590 (m-10) REVERT: L 105 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7344 (mt-10) REVERT: L 125 ASP cc_start: 0.8446 (m-30) cc_final: 0.8048 (m-30) REVERT: L 138 GLU cc_start: 0.8922 (mt-10) cc_final: 0.8479 (mt-10) REVERT: M 9 MET cc_start: 0.8909 (mtm) cc_final: 0.8446 (mpp) REVERT: M 37 ASN cc_start: 0.8977 (m-40) cc_final: 0.8740 (m110) REVERT: M 59 GLU cc_start: 0.8483 (mt-10) cc_final: 0.7780 (pm20) REVERT: M 85 TYR cc_start: 0.8188 (m-80) cc_final: 0.7737 (m-80) REVERT: M 86 LYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8573 (mmtm) REVERT: M 95 MET cc_start: 0.8888 (OUTLIER) cc_final: 0.8611 (tpp) REVERT: N 119 LYS cc_start: 0.8164 (ptmm) cc_final: 0.7421 (ptmm) REVERT: O 8 ILE cc_start: 0.7483 (mm) cc_final: 0.7041 (tp) REVERT: O 43 PRO cc_start: 0.8160 (Cg_endo) cc_final: 0.7934 (Cg_exo) REVERT: O 63 ASP cc_start: 0.6345 (t0) cc_final: 0.5955 (t0) REVERT: O 88 MET cc_start: 0.5549 (mmm) cc_final: 0.5238 (mmm) REVERT: Q 42 LYS cc_start: 0.7994 (ptpp) cc_final: 0.7292 (mttp) REVERT: Q 48 LEU cc_start: 0.8086 (mm) cc_final: 0.7599 (mm) REVERT: R 28 ARG cc_start: 0.8450 (mmp80) cc_final: 0.8199 (mmm160) REVERT: R 74 MET cc_start: 0.8986 (ptp) cc_final: 0.8749 (ptp) REVERT: S 5 MET cc_start: 0.8963 (tmm) cc_final: 0.8635 (tmm) REVERT: S 27 LYS cc_start: 0.8116 (ptmm) cc_final: 0.7717 (tttt) REVERT: S 60 ARG cc_start: 0.6003 (tpt170) cc_final: 0.5608 (mmm160) REVERT: S 65 GLN cc_start: 0.9005 (mt0) cc_final: 0.8547 (tt0) REVERT: T 73 ASP cc_start: 0.7553 (OUTLIER) cc_final: 0.7255 (t70) REVERT: U 13 LYS cc_start: 0.8639 (tmtt) cc_final: 0.8068 (tptt) REVERT: U 17 TYR cc_start: 0.9156 (m-80) cc_final: 0.8895 (m-80) REVERT: U 28 ARG cc_start: 0.7179 (tmm-80) cc_final: 0.6841 (ttt180) REVERT: V 10 ARG cc_start: 0.9213 (tpp80) cc_final: 0.8866 (tpp80) REVERT: V 17 GLU cc_start: 0.8090 (mt-10) cc_final: 0.7756 (mt-10) REVERT: V 20 ILE cc_start: 0.8469 (OUTLIER) cc_final: 0.8131 (mm) REVERT: V 72 TRP cc_start: 0.8573 (m100) cc_final: 0.7976 (m100) REVERT: W 11 ARG cc_start: 0.3287 (OUTLIER) cc_final: 0.2534 (pmt-80) REVERT: W 18 GLN cc_start: 0.4121 (OUTLIER) cc_final: 0.3725 (tt0) REVERT: W 24 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.7184 (p0) REVERT: W 56 ARG cc_start: 0.8698 (ttm-80) cc_final: 0.8170 (ttt180) REVERT: X 13 HIS cc_start: 0.8345 (p90) cc_final: 0.7080 (m-70) REVERT: X 40 PHE cc_start: 0.9313 (OUTLIER) cc_final: 0.8740 (t80) REVERT: X 65 MET cc_start: 0.8547 (mtt) cc_final: 0.8003 (mpp) REVERT: Y 8 LYS cc_start: 0.7299 (mtpt) cc_final: 0.7084 (mttt) REVERT: Y 14 GLU cc_start: 0.8401 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: Y 31 ILE cc_start: 0.9255 (mt) cc_final: 0.9014 (mp) REVERT: Y 35 TYR cc_start: 0.9223 (m-10) cc_final: 0.8826 (m-10) REVERT: Y 53 MET cc_start: 0.9060 (ppp) cc_final: 0.8821 (ppp) REVERT: Z 30 GLU cc_start: 0.8565 (tt0) cc_final: 0.7647 (mm-30) REVERT: Z 34 ARG cc_start: 0.6758 (OUTLIER) cc_final: 0.3891 (tmm160) REVERT: Z 36 PHE cc_start: 0.7843 (t80) cc_final: 0.7377 (t80) REVERT: Z 43 GLU cc_start: 0.8956 (mt-10) cc_final: 0.8579 (mt-10) REVERT: 8 132 ARG cc_start: 0.4577 (OUTLIER) cc_final: 0.3645 (pmt-80) outliers start: 355 outliers final: 306 residues processed: 1721 average time/residue: 1.3068 time to fit residues: 3859.4433 Evaluate side-chains 1854 residues out of total 4797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 1520 time to evaluate : 6.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 9 SER Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 87 SER Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 114 GLN Chi-restraints excluded: chain b residue 116 GLN Chi-restraints excluded: chain b residue 144 GLU Chi-restraints excluded: chain b residue 191 LEU Chi-restraints excluded: chain b residue 238 ASN Chi-restraints excluded: chain b residue 239 PHE Chi-restraints excluded: chain b residue 249 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain c residue 18 ASP Chi-restraints excluded: chain c residue 43 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 64 GLU Chi-restraints excluded: chain c residue 133 THR Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain d residue 5 LEU Chi-restraints excluded: chain d residue 33 VAL Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 94 GLN Chi-restraints excluded: chain d residue 120 VAL Chi-restraints excluded: chain d residue 131 THR Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 184 ASP Chi-restraints excluded: chain d residue 191 ASP Chi-restraints excluded: chain e residue 7 TYR Chi-restraints excluded: chain e residue 9 ASP Chi-restraints excluded: chain e residue 18 GLU Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 86 CYS Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 154 THR Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 48 THR Chi-restraints excluded: chain f residue 57 TYR Chi-restraints excluded: chain f residue 61 TRP Chi-restraints excluded: chain f residue 91 VAL Chi-restraints excluded: chain f residue 97 VAL Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 33 GLN Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 125 THR Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain h residue 31 ARG Chi-restraints excluded: chain h residue 35 VAL Chi-restraints excluded: chain h residue 58 THR Chi-restraints excluded: chain h residue 59 LEU Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain j residue 5 THR Chi-restraints excluded: chain j residue 14 ASP Chi-restraints excluded: chain j residue 19 ASP Chi-restraints excluded: chain j residue 60 ASP Chi-restraints excluded: chain j residue 65 THR Chi-restraints excluded: chain j residue 76 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 88 THR Chi-restraints excluded: chain j residue 131 ASN Chi-restraints excluded: chain k residue 22 ILE Chi-restraints excluded: chain k residue 32 TYR Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 63 VAL Chi-restraints excluded: chain k residue 76 VAL Chi-restraints excluded: chain k residue 88 ASN Chi-restraints excluded: chain k residue 91 SER Chi-restraints excluded: chain l residue 33 ARG Chi-restraints excluded: chain l residue 42 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 67 THR Chi-restraints excluded: chain l residue 79 LEU Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 96 LYS Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 57 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 105 MET Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 6 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 100 CYS Chi-restraints excluded: chain o residue 21 LEU Chi-restraints excluded: chain o residue 40 ILE Chi-restraints excluded: chain o residue 43 ASN Chi-restraints excluded: chain o residue 47 VAL Chi-restraints excluded: chain o residue 78 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 40 GLN Chi-restraints excluded: chain p residue 49 ILE Chi-restraints excluded: chain p residue 65 ASN Chi-restraints excluded: chain p residue 72 VAL Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 103 THR Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain q residue 7 VAL Chi-restraints excluded: chain q residue 28 SER Chi-restraints excluded: chain q residue 30 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 19 THR Chi-restraints excluded: chain r residue 20 VAL Chi-restraints excluded: chain r residue 29 THR Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 38 VAL Chi-restraints excluded: chain r residue 41 ILE Chi-restraints excluded: chain r residue 45 GLU Chi-restraints excluded: chain r residue 48 LYS Chi-restraints excluded: chain r residue 58 VAL Chi-restraints excluded: chain r residue 72 VAL Chi-restraints excluded: chain s residue 31 GLN Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 40 ASN Chi-restraints excluded: chain s residue 52 GLU Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 85 ILE Chi-restraints excluded: chain s residue 101 SER Chi-restraints excluded: chain s residue 107 VAL Chi-restraints excluded: chain s residue 109 ASP Chi-restraints excluded: chain t residue 8 LEU Chi-restraints excluded: chain t residue 16 VAL Chi-restraints excluded: chain t residue 22 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 52 GLU Chi-restraints excluded: chain t residue 60 THR Chi-restraints excluded: chain t residue 63 VAL Chi-restraints excluded: chain u residue 10 VAL Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 34 ILE Chi-restraints excluded: chain u residue 87 GLU Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain v residue 5 ASN Chi-restraints excluded: chain v residue 38 LEU Chi-restraints excluded: chain v residue 43 ASP Chi-restraints excluded: chain v residue 47 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 19 VAL Chi-restraints excluded: chain w residue 55 LEU Chi-restraints excluded: chain w residue 65 PHE Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 67 VAL Chi-restraints excluded: chain x residue 24 THR Chi-restraints excluded: chain x residue 32 LEU Chi-restraints excluded: chain x residue 48 LEU Chi-restraints excluded: chain y residue 6 LEU Chi-restraints excluded: chain y residue 56 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 39 ASP Chi-restraints excluded: chain z residue 40 THR Chi-restraints excluded: chain z residue 43 ILE Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain B residue 42 ILE Chi-restraints excluded: chain C residue 7 LYS Chi-restraints excluded: chain C residue 8 ILE Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 41 VAL Chi-restraints excluded: chain C residue 47 ILE Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 44 VAL Chi-restraints excluded: chain E residue 32 LEU Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain E residue 61 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 13 ASN Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 22 VAL Chi-restraints excluded: chain G residue 18 GLN Chi-restraints excluded: chain G residue 30 ILE Chi-restraints excluded: chain G residue 35 ASN Chi-restraints excluded: chain G residue 46 VAL Chi-restraints excluded: chain G residue 53 LEU Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 172 ILE Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 183 PHE Chi-restraints excluded: chain G residue 186 VAL Chi-restraints excluded: chain H residue 9 ILE Chi-restraints excluded: chain H residue 20 THR Chi-restraints excluded: chain H residue 33 ASP Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 63 ILE Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain H residue 117 ASP Chi-restraints excluded: chain H residue 122 GLN Chi-restraints excluded: chain H residue 129 PHE Chi-restraints excluded: chain H residue 150 VAL Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 191 THR Chi-restraints excluded: chain I residue 24 VAL Chi-restraints excluded: chain I residue 29 THR Chi-restraints excluded: chain I residue 88 ASN Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 122 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 12 GLU Chi-restraints excluded: chain J residue 18 ASN Chi-restraints excluded: chain J residue 24 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 37 VAL Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 71 ILE Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 119 VAL Chi-restraints excluded: chain J residue 120 HIS Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 29 ILE Chi-restraints excluded: chain K residue 30 THR Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 73 GLU Chi-restraints excluded: chain K residue 91 ARG Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 61 PHE Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 85 GLN Chi-restraints excluded: chain L residue 104 VAL Chi-restraints excluded: chain L residue 117 LEU Chi-restraints excluded: chain L residue 122 GLU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 HIS Chi-restraints excluded: chain M residue 20 ASN Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 78 SER Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 100 ILE Chi-restraints excluded: chain M residue 124 ILE Chi-restraints excluded: chain N residue 20 ILE Chi-restraints excluded: chain N residue 44 ARG Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 97 LEU Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 59 LYS Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 80 THR Chi-restraints excluded: chain P residue 17 ASP Chi-restraints excluded: chain P residue 39 ASN Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 51 PHE Chi-restraints excluded: chain P residue 58 THR Chi-restraints excluded: chain P residue 83 VAL Chi-restraints excluded: chain P residue 95 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain Q residue 7 VAL Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 63 THR Chi-restraints excluded: chain Q residue 97 VAL 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 44 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 62 PHE Chi-restraints excluded: chain R residue 70 ARG Chi-restraints excluded: chain R residue 76 ILE Chi-restraints excluded: chain S residue 8 ARG Chi-restraints excluded: chain S residue 29 ILE Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 42 ASN Chi-restraints excluded: chain S residue 63 CYS Chi-restraints excluded: chain T residue 17 ASP Chi-restraints excluded: chain T residue 21 THR Chi-restraints excluded: chain T residue 59 VAL Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 73 ASP Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 3 THR Chi-restraints excluded: chain U residue 9 HIS Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 52 LEU Chi-restraints excluded: chain U residue 53 ASP Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 63 CYS Chi-restraints excluded: chain W residue 11 ARG Chi-restraints excluded: chain W residue 18 GLN Chi-restraints excluded: chain W residue 24 ASP Chi-restraints excluded: chain W residue 30 ASN Chi-restraints excluded: chain W residue 54 LEU Chi-restraints excluded: chain W residue 67 LEU Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 39 ILE Chi-restraints excluded: chain X residue 40 PHE Chi-restraints excluded: chain X residue 66 VAL Chi-restraints excluded: chain X residue 70 LEU Chi-restraints excluded: chain Y residue 14 GLU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 41 THR Chi-restraints excluded: chain 8 residue 35 THR Chi-restraints excluded: chain 8 residue 43 ILE Chi-restraints excluded: chain 8 residue 67 ASP Chi-restraints excluded: chain 8 residue 82 LEU Chi-restraints excluded: chain 8 residue 128 VAL Chi-restraints excluded: chain 8 residue 132 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1030 random chunks: chunk 501 optimal weight: 6.9990 chunk 649 optimal weight: 10.0000 chunk 870 optimal weight: 10.0000 chunk 250 optimal weight: 9.9990 chunk 753 optimal weight: 10.0000 chunk 120 optimal weight: 40.0000 chunk 227 optimal weight: 5.9990 chunk 818 optimal weight: 10.0000 chunk 342 optimal weight: 0.0030 chunk 840 optimal weight: 10.0000 chunk 103 optimal weight: 8.9990 overall best weight: 6.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 24 HIS ** b 259 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 87 GLN ** y 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 5 HIS ** H 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 109 GLN N 125 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** S 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 29 HIS ** 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 = 0.3788 r_free = 0.3788 target = 0.097866 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.078796 restraints weight = 532927.335| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 63)----------------| | r_work = 0.3467 r_free = 0.3467 target = 0.080888 restraints weight = 165196.438| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 62)----------------| | r_work = 0.3489 r_free = 0.3489 target = 0.082052 restraints weight = 81319.634| |-----------------------------------------------------------------------------| r_work (final): 0.3472 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.4622 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.105 158602 Z= 0.305 Angle : 0.715 16.687 237228 Z= 0.362 Chirality : 0.040 1.024 30311 Planarity : 0.006 0.117 12752 Dihedral : 23.867 178.441 79241 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 24.70 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.39 % Favored : 87.44 % Rotamer: Outliers : 6.86 % Allowed : 30.89 % Favored : 62.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.52 % 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: -2.98 (0.10), residues: 5780 helix: -1.10 (0.11), residues: 1767 sheet: -1.76 (0.16), residues: 922 loop : -2.64 (0.10), residues: 3091 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP V 72 HIS 0.009 0.001 HIS Y 19 PHE 0.057 0.002 PHE g 46 TYR 0.029 0.002 TYR q 75 ARG 0.021 0.001 ARG g 51 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 51542.95 seconds wall clock time: 895 minutes 7.57 seconds (53707.57 seconds total)