Starting phenix.real_space_refine on Fri Mar 1 15:39:05 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd8_21627/03_2024/6wd8_21627_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd8_21627/03_2024/6wd8_21627.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd8_21627/03_2024/6wd8_21627.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd8_21627/03_2024/6wd8_21627.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd8_21627/03_2024/6wd8_21627_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wd8_21627/03_2024/6wd8_21627_updated.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.116 sd= 0.814 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 4806 5.49 5 S 167 5.16 5 C 77367 2.51 5 N 28474 2.21 5 O 42398 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "b ASP 65": "OD1" <-> "OD2" Residue "b ASP 83": "OD1" <-> "OD2" Residue "b ASP 167": "OD1" <-> "OD2" Residue "b GLU 198": "OE1" <-> "OE2" 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 ARG 77": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c GLU 88": "OE1" <-> "OE2" Residue "c PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 168": "OE1" <-> "OE2" Residue "c ARG 169": "NH1" <-> "NH2" Residue "c ARG 184": "NH1" <-> "NH2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d GLU 25": "OE1" <-> "OE2" Residue "d TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 61": "NH1" <-> "NH2" Residue "d ARG 88": "NH1" <-> "NH2" Residue "d ARG 102": "NH1" <-> "NH2" Residue "d GLU 127": "OE1" <-> "OE2" Residue "d GLU 155": "OE1" <-> "OE2" Residue "d ARG 162": "NH1" <-> "NH2" Residue "d ARG 170": "NH1" <-> "NH2" Residue "d ASP 184": "OD1" <-> "OD2" 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 97": "OE1" <-> "OE2" Residue "e ARG 101": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 111": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ARG 132": "NH1" <-> "NH2" Residue "e ASP 146": "OD1" <-> "OD2" Residue "e GLU 163": "OE1" <-> "OE2" Residue "f ARG 2": "NH1" <-> "NH2" Residue "f ARG 152": "NH1" <-> "NH2" Residue "f ARG 162": "NH1" <-> "NH2" Residue "f ARG 169": "NH1" <-> "NH2" Residue "g GLU 55": "OE1" <-> "OE2" Residue "g GLU 109": "OE1" <-> "OE2" Residue "g GLU 127": "OE1" <-> "OE2" Residue "g GLU 129": "OE1" <-> "OE2" Residue "g PHE 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 98": "OE1" <-> "OE2" Residue "h PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 49": "OE1" <-> "OE2" Residue "i ASP 63": "OD1" <-> "OD2" Residue "i ASP 115": "OD1" <-> "OD2" Residue "i ASP 120": "OD1" <-> "OD2" Residue "i GLU 122": "OE1" <-> "OE2" Residue "j ARG 13": "NH1" <-> "NH2" Residue "j ARG 37": "NH1" <-> "NH2" Residue "j ASP 71": "OD1" <-> "OD2" Residue "j GLU 90": "OE1" <-> "OE2" Residue "j ARG 96": "NH1" <-> "NH2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "k ASP 56": "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 GLU 51": "OE1" <-> "OE2" Residue "l ARG 60": "NH1" <-> "NH2" Residue "l ARG 78": "NH1" <-> "NH2" Residue "l GLU 106": "OE1" <-> "OE2" Residue "l ARG 126": "NH1" <-> "NH2" Residue "l GLU 136": "OE1" <-> "OE2" Residue "l GLU 143": "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 GLU 47": "OE1" <-> "OE2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ARG 55": "NH1" <-> "NH2" Residue "m ARG 59": "NH1" <-> "NH2" Residue "m TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "m GLU 115": "OE1" <-> "OE2" Residue "n ARG 8": "NH1" <-> "NH2" Residue "n ARG 12": "NH1" <-> "NH2" Residue "n ARG 17": "NH1" <-> "NH2" Residue "n ARG 22": "NH1" <-> "NH2" Residue "n GLU 43": "OE1" <-> "OE2" Residue "n ARG 46": "NH1" <-> "NH2" Residue "n ARG 63": "NH1" <-> "NH2" Residue "n ARG 64": "NH1" <-> "NH2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n ARG 71": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 118": "NH1" <-> "NH2" Residue "o ARG 10": "NH1" <-> "NH2" Residue "o ARG 16": "NH1" <-> "NH2" Residue "o ARG 25": "NH1" <-> "NH2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o ARG 102": "NH1" <-> "NH2" Residue "o ARG 111": "NH1" <-> "NH2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 20": "NH1" <-> "NH2" Residue "p GLU 26": "OE1" <-> "OE2" Residue "p ARG 38": "NH1" <-> "NH2" Residue "p PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 61": "NH1" <-> "NH2" Residue "p GLU 67": "OE1" <-> "OE2" Residue "p ARG 88": "NH1" <-> "NH2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 2": "NH1" <-> "NH2" Residue "q ARG 5": "NH1" <-> "NH2" Residue "q ARG 12": "NH1" <-> "NH2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q ARG 47": "NH1" <-> "NH2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q GLU 110": "OE1" <-> "OE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ASP 26": "OD1" <-> "OD2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r GLU 70": "OE1" <-> "OE2" Residue "r ARG 78": "NH1" <-> "NH2" Residue "r ARG 79": "NH1" <-> "NH2" Residue "r ARG 84": "NH1" <-> "NH2" Residue "s GLU 2": "OE1" <-> "OE2" Residue "s ASP 65": "OD1" <-> "OD2" Residue "s ASP 68": "OD1" <-> "OD2" Residue "s PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 84": "NH1" <-> "NH2" Residue "s ARG 88": "NH1" <-> "NH2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "t GLU 4": "OE1" <-> "OE2" Residue "t GLU 42": "OE1" <-> "OE2" Residue "t ARG 73": "NH1" <-> "NH2" Residue "u ARG 5": "NH1" <-> "NH2" Residue "u ARG 6": "NH1" <-> "NH2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 85": "NH1" <-> "NH2" Residue "u ARG 93": "NH1" <-> "NH2" Residue "v GLU 55": "OE1" <-> "OE2" Residue "v ASP 76": "OD1" <-> "OD2" Residue "w GLU 25": "OE1" <-> "OE2" Residue "w GLU 79": "OE1" <-> "OE2" Residue "x PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 29": "NH1" <-> "NH2" Residue "y ARG 47": "NH1" <-> "NH2" Residue "y ARG 52": "NH1" <-> "NH2" Residue "z ARG 10": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "z GLU 38": "OE1" <-> "OE2" Residue "z ARG 44": "NH1" <-> "NH2" Residue "B ARG 9": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 39": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "C GLU 6": "OE1" <-> "OE2" Residue "C PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 43": "NH1" <-> "NH2" Residue "C TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 3": "NH1" <-> "NH2" Residue "D ARG 12": "NH1" <-> "NH2" Residue "D ARG 14": "NH1" <-> "NH2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 33": "NH1" <-> "NH2" Residue "D ARG 41": "NH1" <-> "NH2" Residue "E ARG 12": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 39": "NH1" <-> "NH2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "F ARG 12": "NH1" <-> "NH2" Residue "F ARG 24": "NH1" <-> "NH2" Residue "G GLU 51": "OE1" <-> "OE2" Residue "G PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 126": "OD1" <-> "OD2" Residue "G GLU 139": "OE1" <-> "OE2" Residue "G GLU 141": "OE1" <-> "OE2" Residue "G GLU 174": "OE1" <-> "OE2" Residue "G ASP 196": "OD1" <-> "OD2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "H PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 33": "OD1" <-> "OD2" Residue "H ASP 35": "OD1" <-> "OD2" Residue "H GLU 45": "OE1" <-> "OE2" Residue "H GLU 81": "OE1" <-> "OE2" Residue "H ARG 106": "NH1" <-> "NH2" Residue "H ASP 117": "OD1" <-> "OD2" Residue "H ARG 130": "NH1" <-> "NH2" Residue "H GLU 160": "OE1" <-> "OE2" Residue "H TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 169": "OE1" <-> "OE2" Residue "H ASP 182": "OD1" <-> "OD2" Residue "I ASP 17": "OD1" <-> "OD2" Residue "I ASP 28": "OD1" <-> "OD2" Residue "I ASP 49": "OD1" <-> "OD2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I GLU 146": "OE1" <-> "OE2" Residue "I GLU 171": "OE1" <-> "OE2" Residue "I ASP 173": "OD1" <-> "OD2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "I ASP 193": "OD1" <-> "OD2" Residue "J GLU 9": "OE1" <-> "OE2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "K ASP 13": "OD1" <-> "OD2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "L PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 73": "OE1" <-> "OE2" Residue "L TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 89": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "M GLU 72": "OE1" <-> "OE2" Residue "N ARG 123": "NH1" <-> "NH2" Residue "O ASP 14": "OD1" <-> "OD2" Residue "O GLU 27": "OE1" <-> "OE2" Residue "O GLU 47": "OE1" <-> "OE2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "O ASP 97": "OD1" <-> "OD2" Residue "P PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 55": "NH1" <-> "NH2" Residue "Q ASP 108": "OD1" <-> "OD2" Residue "R ASP 41": "OD1" <-> "OD2" Residue "R GLU 46": "OE1" <-> "OE2" Residue "R GLU 49": "OE1" <-> "OE2" Residue "R GLU 58": "OE1" <-> "OE2" Residue "S ASP 17": "OD1" <-> "OD2" Residue "S ASP 32": "OD1" <-> "OD2" Residue "S GLU 38": "OE1" <-> "OE2" Residue "S ASP 39": "OD1" <-> "OD2" Residue "T GLU 44": "OE1" <-> "OE2" Residue "U ARG 28": "NH1" <-> "NH2" Residue "U GLU 34": "OE1" <-> "OE2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ASP 55": "OD1" <-> "OD2" Residue "U ASP 69": "OD1" <-> "OD2" Residue "V GLU 25": "OE1" <-> "OE2" Residue "V PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 62": "OE1" <-> "OE2" Residue "V GLU 79": "OE1" <-> "OE2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W GLU 34": "OE1" <-> "OE2" Residue "X ASP 63": "OD1" <-> "OD2" Residue "Y ASP 42": "OD1" <-> "OD2" Residue "Z PHE 11": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 23": "OE1" <-> "OE2" Residue "Z PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 66": "NH1" <-> "NH2" Residue "a ARG 7": "NH1" <-> "NH2" Residue "a ARG 12": "NH1" <-> "NH2" Residue "a ARG 162": "NH1" <-> "NH2" Residue "a TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 166": "OD1" <-> "OD2" Residue "8 ARG 45": "NH1" <-> "NH2" Residue "8 TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 110": "OD1" <-> "OD2" Residue "8 ASP 162": "OD1" <-> "OD2" Residue "8 ASP 166": "OD1" <-> "OD2" Residue "8 GLU 204": "OE1" <-> "OE2" Residue "8 ARG 224": "NH1" <-> "NH2" Residue "8 GLU 233": "OE1" <-> "OE2" Residue "8 GLU 250": "OE1" <-> "OE2" Residue "8 ARG 270": "NH1" <-> "NH2" Residue "8 GLU 286": "OE1" <-> "OE2" Residue "8 GLU 346": "OE1" <-> "OE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 153212 Number of models: 1 Model: "" Number of chains: 62 Chain: "b" Number of atoms: 2083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 271, 2083 Classifications: {'peptide': 271} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 253} Chain: "c" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1565 Classifications: {'peptide': 209} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 202} Chain: "d" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1552 Classifications: {'peptide': 201} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 195} Chain: "e" Number of atoms: 1411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1411 Classifications: {'peptide': 177} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Chain: "f" Number of atoms: 1323 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1323 Classifications: {'peptide': 176} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 167} Chain: "g" Number of atoms: 1111 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1111 Classifications: {'peptide': 149} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 145} Chain: "h" Number of atoms: 989 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 989 Classifications: {'peptide': 131} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 125} Chain: "i" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1032 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1129 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1129 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 135} Chain: "k" Number of atoms: 939 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 939 Classifications: {'peptide': 122} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "l" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1045 Classifications: {'peptide': 143} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 138} Chain: "m" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1074 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "n" Number of atoms: 961 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 961 Classifications: {'peptide': 120} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain: "o" Number of atoms: 892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 892 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 113} Chain: "p" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 917 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 110} Chain: "q" Number of atoms: 947 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 947 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'TRANS': 116} Chain: "r" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 816 Classifications: {'peptide': 103} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "s" Number of atoms: 857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 857 Classifications: {'peptide': 110} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 107} Chain: "t" Number of atoms: 739 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 739 Classifications: {'peptide': 93} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 91} Chain: "u" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 780 Classifications: {'peptide': 102} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "v" Number of atoms: 753 Number of conformers: 1 Conformer: "" Number of residues, atoms: 94, 753 Classifications: {'peptide': 94} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 89} Chain: "w" Number of atoms: 575 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 575 Classifications: {'peptide': 75} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 73} Chain: "x" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 625 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "y" Number of atoms: 509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 509 Classifications: {'peptide': 63} Modifications used: {'COO': 1} Link IDs: {'TRANS': 62} Chain: "z" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 55} Chain: "B" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 444 Classifications: {'peptide': 56} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 54} Chain: "C" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 410 Classifications: {'peptide': 50} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 377 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 44} Chain: "E" Number of atoms: 504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 504 Classifications: {'peptide': 64} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 61} Chain: "F" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 38, 302 Classifications: {'peptide': 38} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 36} Chain: "G" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1757 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 217} Chain: "H" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1625 Classifications: {'peptide': 206} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "I" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1643 Classifications: {'peptide': 205} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 198} Chain: "J" Number of atoms: 1157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1157 Classifications: {'peptide': 157} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 151} Chain: "K" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 818 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "L" Number of atoms: 1182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1182 Classifications: {'peptide': 151} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 145} Chain: "M" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 979 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 123} Chain: "N" Number of atoms: 1022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1022 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 123} Chain: "O" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 787 Classifications: {'peptide': 98} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 92} Chain: "P" Number of atoms: 870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 870 Classifications: {'peptide': 116} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 108} Chain: "Q" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 955 Classifications: {'peptide': 123} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "R" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 884 Classifications: {'peptide': 114} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 109} Chain: "S" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 805 Classifications: {'peptide': 100} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 95} Chain: "T" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 714 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'TRANS': 87} Chain: "U" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 649 Classifications: {'peptide': 82} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 79} Chain: "V" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 649 Classifications: {'peptide': 80} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 77} Chain: "W" Number of atoms: 536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 536 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "X" Number of atoms: 638 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 638 Classifications: {'peptide': 79} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 665 Classifications: {'peptide': 85} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "Z" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 545 Classifications: {'peptide': 65} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "a" Number of atoms: 1027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1027 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 1 Chain: "3" Number of atoms: 33012 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1539, 33012 Classifications: {'RNA': 1539} Modifications used: {'5*END': 1, 'rna2p_pur': 90, 'rna2p_pyr': 49, 'rna3p_pur': 784, 'rna3p_pyr': 616} Link IDs: {'rna2p': 139, 'rna3p': 1399} Chain: "1" Number of atoms: 62317 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2903, 62317 Classifications: {'RNA': 2903} Modifications used: {'5*END': 1, 'rna2p_pur': 213, 'rna2p_pyr': 92, 'rna3p_pur': 1461, 'rna3p_pyr': 1137} Link IDs: {'rna2p': 305, 'rna3p': 2597} Chain: "2" Number of atoms: 2568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 2568 Classifications: {'RNA': 120} Modifications used: {'5*END': 1, 'rna2p_pur': 4, 'rna2p_pyr': 2, 'rna3p_pur': 61, 'rna3p_pyr': 53} Link IDs: {'rna2p': 6, 'rna3p': 113} Chain: "5" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 6, 'rna2p_pyr': 4, 'rna3p_pur': 33, 'rna3p_pyr': 34} Link IDs: {'rna2p': 9, 'rna3p': 67} Chain: "6" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 1640 Classifications: {'RNA': 77} Modifications used: {'5*END': 1, 'rna2p_pur': 5, 'rna2p_pyr': 3, 'rna3p_pur': 34, 'rna3p_pyr': 35} Link IDs: {'rna2p': 8, 'rna3p': 68} Chain: "4" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 388 Classifications: {'RNA': 18} Modifications used: {'5*END': 1, 'rna2p_pur': 1, 'rna3p_pur': 12, 'rna3p_pyr': 5} Link IDs: {'rna2p': 1, 'rna3p': 16} Chain: "7" Number of atoms: 1619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 1619 Classifications: {'RNA': 76} Modifications used: {'5*END': 1, 'rna2p_pur': 7, 'rna2p_pyr': 5, 'rna3p_pur': 32, 'rna3p_pyr': 32} Link IDs: {'rna2p': 11, 'rna3p': 64} Chain: "8" Number of atoms: 2958 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 2958 Classifications: {'peptide': 384} Link IDs: {'PTRANS': 20, 'TRANS': 363} Chain: "5" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 10 Classifications: {'peptide': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "7" Number of atoms: 11 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 11 Classifications: {'peptide': 1} Chain: "8" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'GTP': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N PHE 7 101 " occ=0.94 ... (9 atoms not shown) pdb=" CZ PHE 7 101 " occ=0.75 Time building chain proxies: 57.41, per 1000 atoms: 0.37 Number of scatterers: 153212 At special positions: 0 Unit cell: (279.93, 267.933, 238.607, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 167 16.00 P 4806 15.00 O 42398 8.00 N 28474 7.00 C 77367 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 64.35 Conformation dependent library (CDL) restraints added in 7.3 seconds 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11764 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 198 helices and 73 sheets defined 38.3% alpha, 17.4% beta 1321 base pairs and 2844 stacking pairs defined. Time for finding SS restraints: 78.27 Creating SS restraints... Processing helix chain 'b' and resid 10 through 16 removed outlier: 7.450A pdb=" N HIS b 14 " --> pdb=" O PRO b 10 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N VAL b 15 " --> pdb=" O GLY b 11 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N VAL b 16 " --> pdb=" O ARG b 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 10 through 16' Processing helix chain 'b' and resid 29 through 34 removed outlier: 3.895A pdb=" N LEU b 33 " --> pdb=" O PHE b 29 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N GLU b 34 " --> pdb=" O ALA b 30 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 29 through 34' Processing helix chain 'b' and resid 130 through 135 removed outlier: 3.927A pdb=" N ILE b 134 " --> pdb=" O PRO b 130 " (cutoff:3.500A) Proline residue: b 135 - end of helix No H-bonds generated for 'chain 'b' and resid 130 through 135' Processing helix chain 'b' and resid 206 through 214 removed outlier: 4.061A pdb=" N ALA b 210 " --> pdb=" O LYS b 206 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N ARG b 213 " --> pdb=" O ALA b 209 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY b 214 " --> pdb=" O ALA b 210 " (cutoff:3.500A) Processing helix chain 'b' and resid 220 through 225 removed outlier: 3.954A pdb=" N MET b 224 " --> pdb=" O ARG b 220 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N ASN b 225 " --> pdb=" O GLY b 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 220 through 225' Processing helix chain 'b' and resid 259 through 267 removed outlier: 5.979A pdb=" N ASP b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS b 264 " --> pdb=" O LYS b 260 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N PHE b 265 " --> pdb=" O ARG b 261 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N VAL b 267 " --> pdb=" O ASP b 263 " (cutoff:3.500A) Processing helix chain 'b' and resid 196 through 201 removed outlier: 5.245A pdb=" N MET b 200 " --> pdb=" O ALA b 197 " (cutoff:3.500A) Processing helix chain 'c' and resid 56 through 61 removed outlier: 5.789A pdb=" N THR c 61 " --> pdb=" O ALA c 57 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 72 Processing helix chain 'c' and resid 120 through 125 Processing helix chain 'c' and resid 97 through 103 removed outlier: 3.814A pdb=" N LEU c 100 " --> pdb=" O SER c 97 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE c 101 " --> pdb=" O VAL c 98 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP c 103 " --> pdb=" O LEU c 100 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 20 removed outlier: 3.557A pdb=" N PHE d 19 " --> pdb=" O SER d 15 " (cutoff:3.500A) Processing helix chain 'd' and resid 24 through 41 removed outlier: 3.579A pdb=" N VAL d 33 " --> pdb=" O HIS d 29 " (cutoff:3.500A) removed outlier: 5.685A pdb=" N GLN d 41 " --> pdb=" O ALA d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 53 removed outlier: 3.581A pdb=" N VAL d 52 " --> pdb=" O THR d 48 " (cutoff:3.500A) removed outlier: 7.636A pdb=" N THR d 53 " --> pdb=" O ARG d 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 48 through 53' Processing helix chain 'd' and resid 97 through 116 removed outlier: 3.914A pdb=" N ARG d 114 " --> pdb=" O SER d 110 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 142 removed outlier: 3.891A pdb=" N LEU d 134 " --> pdb=" O LYS d 130 " (cutoff:3.500A) Processing helix chain 'd' and resid 154 through 163 removed outlier: 3.667A pdb=" N PHE d 158 " --> pdb=" O ASP d 154 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALA d 160 " --> pdb=" O ASN d 156 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG d 162 " --> pdb=" O PHE d 158 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N ASN d 163 " --> pdb=" O LEU d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 176 through 183 removed outlier: 3.500A pdb=" N LEU d 180 " --> pdb=" O ASP d 176 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 201 removed outlier: 3.758A pdb=" N GLU d 198 " --> pdb=" O LYS d 194 " (cutoff:3.500A) Processing helix chain 'e' and resid 1 through 19 removed outlier: 3.551A pdb=" N ASP e 9 " --> pdb=" O ASP e 5 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N VAL e 11 " --> pdb=" O TYR e 7 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N VAL e 12 " --> pdb=" O LYS e 8 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS e 13 " --> pdb=" O ASP e 9 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N THR e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 46 removed outlier: 3.969A pdb=" N LYS e 46 " --> pdb=" O ALA e 42 " (cutoff:3.500A) Processing helix chain 'e' and resid 47 through 60 Processing helix chain 'e' and resid 92 through 110 removed outlier: 4.197A pdb=" N TRP e 96 " --> pdb=" O GLY e 92 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ILE e 103 " --> pdb=" O PHE e 99 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ILE e 105 " --> pdb=" O ARG e 101 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N VAL e 107 " --> pdb=" O ILE e 103 " (cutoff:3.500A) Proline residue: e 108 - end of helix Processing helix chain 'e' and resid 141 through 146 removed outlier: 6.553A pdb=" N VAL e 145 " --> pdb=" O ASP e 141 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N ASP e 146 " --> pdb=" O TYR e 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 141 through 146' Processing helix chain 'e' and resid 161 through 173 removed outlier: 4.220A pdb=" N LEU e 168 " --> pdb=" O GLU e 164 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N PHE e 172 " --> pdb=" O LEU e 168 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP e 173 " --> pdb=" O LEU e 169 " (cutoff:3.500A) Processing helix chain 'e' and resid 133 through 138 removed outlier: 4.956A pdb=" N ILE e 136 " --> pdb=" O GLU e 133 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N PHE e 137 " --> pdb=" O GLN e 134 " (cutoff:3.500A) Proline residue: e 138 - end of helix No H-bonds generated for 'chain 'e' and resid 133 through 138' Processing helix chain 'f' and resid 1 through 7 removed outlier: 3.768A pdb=" N ALA f 6 " --> pdb=" O ARG f 2 " (cutoff:3.500A) Proline residue: f 7 - end of helix Processing helix chain 'f' and resid 59 through 80 removed outlier: 3.503A pdb=" N SER f 73 " --> pdb=" O ALA f 69 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ILE f 76 " --> pdb=" O ASN f 72 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 152 removed outlier: 3.682A pdb=" N GLY f 141 " --> pdb=" O LYS f 137 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N GLN f 142 " --> pdb=" O GLN f 138 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU f 147 " --> pdb=" O VAL f 143 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG f 151 " --> pdb=" O LEU f 147 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 27 Processing helix chain 'g' and resid 29 through 34 Processing helix chain 'g' and resid 40 through 50 removed outlier: 3.663A pdb=" N ILE g 44 " --> pdb=" O THR g 40 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA g 49 " --> pdb=" O GLU g 45 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG g 50 " --> pdb=" O PHE g 46 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 72 removed outlier: 5.316A pdb=" N ALA g 56 " --> pdb=" O ALA g 52 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N LYS g 57 " --> pdb=" O GLU g 53 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA g 59 " --> pdb=" O GLU g 55 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLU g 60 " --> pdb=" O ALA g 56 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL g 61 " --> pdb=" O LYS g 57 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LYS g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE g 72 " --> pdb=" O ARG g 68 " (cutoff:3.500A) Processing helix chain 'g' and resid 95 through 107 removed outlier: 4.126A pdb=" N ILE g 99 " --> pdb=" O GLY g 95 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ASP g 101 " --> pdb=" O ARG g 97 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR g 104 " --> pdb=" O ALA g 100 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 116 removed outlier: 3.898A pdb=" N VAL g 115 " --> pdb=" O ALA g 111 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ARG g 116 " --> pdb=" O LYS g 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 111 through 116' Processing helix chain 'h' and resid 3 through 21 removed outlier: 3.726A pdb=" N LYS h 20 " --> pdb=" O SER h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 48 removed outlier: 3.505A pdb=" N LEU h 41 " --> pdb=" O LYS h 37 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N ARG h 42 " --> pdb=" O MET h 38 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYS h 43 " --> pdb=" O THR h 39 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 71 removed outlier: 4.124A pdb=" N GLY h 66 " --> pdb=" O ARG h 62 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR h 67 " --> pdb=" O ALA h 63 " (cutoff:3.500A) Proline residue: h 68 - end of helix removed outlier: 4.122A pdb=" N CYS h 71 " --> pdb=" O THR h 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 62 through 71' Processing helix chain 'h' and resid 94 through 106 removed outlier: 4.222A pdb=" N PHE h 99 " --> pdb=" O LEU h 95 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N ALA h 100 " --> pdb=" O PHE h 96 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N PHE h 106 " --> pdb=" O ALA h 102 " (cutoff:3.500A) Processing helix chain 'h' and resid 72 through 77 removed outlier: 3.527A pdb=" N ALA h 75 " --> pdb=" O LEU h 72 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N PHE h 76 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL h 77 " --> pdb=" O ASP h 74 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 72 through 77' Processing helix chain 'h' and resid 109 through 114 removed outlier: 6.271A pdb=" N ALA h 112 " --> pdb=" O LYS h 109 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLU h 114 " --> pdb=" O ALA h 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 23 through 31 removed outlier: 4.772A pdb=" N LEU i 27 " --> pdb=" O VAL i 23 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N GLN i 30 " --> pdb=" O ALA i 26 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLY i 31 " --> pdb=" O LEU i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 35 through 46 removed outlier: 3.772A pdb=" N LYS i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Processing helix chain 'i' and resid 74 through 84 removed outlier: 3.611A pdb=" N LYS i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA i 83 " --> pdb=" O LEU i 79 " (cutoff:3.500A) Processing helix chain 'i' and resid 103 through 114 removed outlier: 3.510A pdb=" N ILE i 108 " --> pdb=" O GLN i 104 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N THR i 111 " --> pdb=" O GLU i 107 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LYS i 112 " --> pdb=" O ILE i 108 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA i 114 " --> pdb=" O GLN i 110 " (cutoff:3.500A) Processing helix chain 'i' and resid 120 through 136 removed outlier: 3.664A pdb=" N ILE i 128 " --> pdb=" O MET i 124 " (cutoff:3.500A) Processing helix chain 'j' and resid 24 through 38 removed outlier: 3.727A pdb=" N ARG j 35 " --> pdb=" O GLU j 31 " (cutoff:3.500A) Processing helix chain 'j' and resid 88 through 96 Processing helix chain 'j' and resid 97 through 110 removed outlier: 4.660A pdb=" N ILE j 101 " --> pdb=" O PRO j 97 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU j 102 " --> pdb=" O GLU j 98 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYS j 106 " --> pdb=" O GLU j 102 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N MET j 108 " --> pdb=" O ALA j 104 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU j 109 " --> pdb=" O VAL j 105 " (cutoff:3.500A) Proline residue: j 110 - end of helix Processing helix chain 'j' and resid 112 through 122 removed outlier: 3.799A pdb=" N ARG j 120 " --> pdb=" O ARG j 116 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LYS j 121 " --> pdb=" O ALA j 117 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N LEU j 122 " --> pdb=" O MET j 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 112 through 120 Proline residue: k 120 - end of helix Processing helix chain 'k' and resid 104 through 109 removed outlier: 4.967A pdb=" N SER k 109 " --> pdb=" O GLU k 106 " (cutoff:3.500A) Processing helix chain 'l' and resid 56 through 62 removed outlier: 3.588A pdb=" N LEU l 61 " --> pdb=" O LEU l 57 " (cutoff:3.500A) Proline residue: l 62 - end of helix Processing helix chain 'l' and resid 68 through 75 removed outlier: 3.966A pdb=" N ALA l 72 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE l 73 " --> pdb=" O ARG l 69 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR l 74 " --> pdb=" O LYS l 70 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA l 75 " --> pdb=" O ALA l 71 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 68 through 75' Processing helix chain 'l' and resid 78 through 83 removed outlier: 3.816A pdb=" N LEU l 82 " --> pdb=" O ARG l 78 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ALA l 83 " --> pdb=" O LEU l 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 78 through 83' Processing helix chain 'l' and resid 93 through 99 removed outlier: 6.161A pdb=" N ALA l 97 " --> pdb=" O ASN l 93 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 139 removed outlier: 3.579A pdb=" N ARG l 132 " --> pdb=" O THR l 128 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA l 133 " --> pdb=" O LYS l 129 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 58 removed outlier: 3.527A pdb=" N ILE m 46 " --> pdb=" O THR m 42 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU m 47 " --> pdb=" O ALA m 43 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N ALA m 56 " --> pdb=" O ALA m 52 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N VAL m 57 " --> pdb=" O MET m 53 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 125 removed outlier: 3.627A pdb=" N ALA m 113 " --> pdb=" O PRO m 109 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LYS m 118 " --> pdb=" O ARG m 114 " (cutoff:3.500A) Proline residue: m 125 - end of helix Processing helix chain 'n' and resid 13 through 32 removed outlier: 3.588A pdb=" N PHE n 21 " --> pdb=" O ARG n 17 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY n 26 " --> pdb=" O ARG n 22 " (cutoff:3.500A) Processing helix chain 'n' and resid 38 through 58 removed outlier: 3.596A pdb=" N GLU n 43 " --> pdb=" O PRO n 39 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ARG n 46 " --> pdb=" O LYS n 42 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N VAL n 47 " --> pdb=" O GLU n 43 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU n 49 " --> pdb=" O ARG n 45 " (cutoff:3.500A) Proline residue: n 50 - end of helix removed outlier: 3.798A pdb=" N LYS n 56 " --> pdb=" O ILE n 52 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N THR n 57 " --> pdb=" O THR n 53 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N ASP n 58 " --> pdb=" O LEU n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 59 through 71 removed outlier: 3.654A pdb=" N ARG n 69 " --> pdb=" O LEU n 65 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N THR n 70 " --> pdb=" O ALA n 66 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG n 71 " --> pdb=" O PHE n 67 " (cutoff:3.500A) Processing helix chain 'n' and resid 72 through 88 removed outlier: 3.869A pdb=" N ALA n 77 " --> pdb=" O ASN n 73 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N PHE n 80 " --> pdb=" O VAL n 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ASN n 81 " --> pdb=" O ALA n 77 " (cutoff:3.500A) removed outlier: 5.873A pdb=" N LEU n 83 " --> pdb=" O LEU n 79 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N GLY n 84 " --> pdb=" O PHE n 80 " (cutoff:3.500A) Proline residue: n 85 - end of helix Processing helix chain 'o' and resid 2 through 22 removed outlier: 3.500A pdb=" N ILE o 8 " --> pdb=" O LYS o 4 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG o 10 " --> pdb=" O ALA o 6 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA o 11 " --> pdb=" O ARG o 7 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N THR o 12 " --> pdb=" O ILE o 8 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N ARG o 13 " --> pdb=" O ARG o 9 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N ALA o 14 " --> pdb=" O ARG o 10 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN o 19 " --> pdb=" O ARG o 15 " (cutoff:3.500A) Processing helix chain 'o' and resid 55 through 63 removed outlier: 3.722A pdb=" N ALA o 59 " --> pdb=" O GLU o 55 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLU o 60 " --> pdb=" O LYS o 56 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N GLN o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU o 62 " --> pdb=" O ILE o 58 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N LYS o 63 " --> pdb=" O ALA o 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 55 through 63' Processing helix chain 'o' and resid 67 through 86 removed outlier: 3.537A pdb=" N LYS o 76 " --> pdb=" O ALA o 72 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ARG o 81 " --> pdb=" O ALA o 77 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA o 82 " --> pdb=" O VAL o 78 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N LEU o 83 " --> pdb=" O ALA o 79 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 114 removed outlier: 3.516A pdb=" N ALA o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) Processing helix chain 'p' and resid 1 through 12 removed outlier: 3.916A pdb=" N LYS p 5 " --> pdb=" O SER p 1 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLU p 10 " --> pdb=" O GLN p 6 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN p 11 " --> pdb=" O LEU p 7 " (cutoff:3.500A) Processing helix chain 'p' and resid 96 through 103 removed outlier: 4.824A pdb=" N ARG p 100 " --> pdb=" O LEU p 96 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N GLU p 101 " --> pdb=" O TYR p 97 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ARG p 102 " --> pdb=" O TYR p 98 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N THR p 103 " --> pdb=" O LEU p 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 96 through 103' Processing helix chain 'p' and resid 104 through 109 removed outlier: 6.097A pdb=" N ILE p 109 " --> pdb=" O LYS p 105 " (cutoff:3.500A) Processing helix chain 'q' and resid 6 through 21 removed outlier: 3.892A pdb=" N ALA q 11 " --> pdb=" O VAL q 7 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE q 16 " --> pdb=" O ARG q 12 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLN q 19 " --> pdb=" O LYS q 15 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS q 21 " --> pdb=" O LEU q 17 " (cutoff:3.500A) Processing helix chain 'q' and resid 25 through 30 removed outlier: 4.320A pdb=" N ARG q 29 " --> pdb=" O GLY q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 34 through 39 Processing helix chain 'q' and resid 42 through 72 removed outlier: 4.240A pdb=" N ARG q 50 " --> pdb=" O TYR q 46 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LYS q 53 " --> pdb=" O ARG q 49 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARG q 57 " --> pdb=" O LYS q 53 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA q 62 " --> pdb=" O GLN q 58 " (cutoff:3.500A) Processing helix chain 'q' and resid 74 through 86 removed outlier: 3.508A pdb=" N ASN q 80 " --> pdb=" O SER q 76 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS q 84 " --> pdb=" O ASN q 80 " (cutoff:3.500A) Processing helix chain 'q' and resid 90 through 101 Processing helix chain 'q' and resid 102 through 117 Processing helix chain 's' and resid 13 through 25 removed outlier: 3.858A pdb=" N VAL s 17 " --> pdb=" O SER s 13 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N LEU s 23 " --> pdb=" O LEU s 19 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ILE s 24 " --> pdb=" O VAL s 20 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N ARG s 25 " --> pdb=" O ALA s 21 " (cutoff:3.500A) Processing helix chain 's' and resid 28 through 40 removed outlier: 3.859A pdb=" N ASP s 34 " --> pdb=" O SER s 30 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N TYR s 38 " --> pdb=" O ASP s 34 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N ASN s 40 " --> pdb=" O LEU s 36 " (cutoff:3.500A) Processing helix chain 's' and resid 41 through 61 removed outlier: 3.670A pdb=" N LYS s 49 " --> pdb=" O VAL s 45 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N VAL s 50 " --> pdb=" O LEU s 46 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ALA s 56 " --> pdb=" O GLU s 52 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN s 61 " --> pdb=" O ASN s 57 " (cutoff:3.500A) Processing helix chain 't' and resid 2 through 11 removed outlier: 3.902A pdb=" N ARG t 6 " --> pdb=" O ILE t 2 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LEU t 7 " --> pdb=" O ARG t 3 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU t 8 " --> pdb=" O GLU t 4 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LYS t 9 " --> pdb=" O GLU t 5 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N LEU t 11 " --> pdb=" O LEU t 7 " (cutoff:3.500A) Processing helix chain 't' and resid 17 through 27 removed outlier: 3.731A pdb=" N SER t 21 " --> pdb=" O SER t 17 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU t 25 " --> pdb=" O SER t 21 " (cutoff:3.500A) Processing helix chain 't' and resid 39 through 51 removed outlier: 3.638A pdb=" N GLN t 48 " --> pdb=" O LYS t 44 " (cutoff:3.500A) Processing helix chain 'u' and resid 65 through 70 removed outlier: 3.819A pdb=" N VAL u 69 " --> pdb=" O GLN u 65 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ALA u 70 " --> pdb=" O VAL u 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 65 through 70' Processing helix chain 'v' and resid 13 through 24 removed outlier: 4.108A pdb=" N ALA v 23 " --> pdb=" O ARG v 19 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASN v 24 " --> pdb=" O LEU v 20 " (cutoff:3.500A) Processing helix chain 'v' and resid 43 through 54 removed outlier: 4.167A pdb=" N VAL v 47 " --> pdb=" O ASP v 43 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ALA v 52 " --> pdb=" O MET v 48 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LYS v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N ALA v 54 " --> pdb=" O MET v 50 " (cutoff:3.500A) Processing helix chain 'x' and resid 51 through 61 removed outlier: 4.058A pdb=" N ARG x 56 " --> pdb=" O ALA x 52 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 74 removed outlier: 3.553A pdb=" N GLU x 69 " --> pdb=" O THR x 65 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N LEU x 70 " --> pdb=" O VAL x 66 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG x 71 " --> pdb=" O LEU x 67 " (cutoff:3.500A) Processing helix chain 'y' and resid 1 through 6 removed outlier: 3.625A pdb=" N LEU y 6 " --> pdb=" O LYS y 2 " (cutoff:3.500A) Processing helix chain 'y' and resid 9 through 23 removed outlier: 3.706A pdb=" N ASN y 15 " --> pdb=" O VAL y 11 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ARG y 23 " --> pdb=" O LEU y 19 " (cutoff:3.500A) Processing helix chain 'y' and resid 25 through 35 removed outlier: 3.545A pdb=" N ARG y 29 " --> pdb=" O GLN y 25 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N SER y 34 " --> pdb=" O MET y 30 " (cutoff:3.500A) Processing helix chain 'y' and resid 39 through 61 removed outlier: 4.778A pdb=" N LEU y 43 " --> pdb=" O GLN y 39 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LYS y 44 " --> pdb=" O SER y 40 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 27 removed outlier: 3.505A pdb=" N LEU z 23 " --> pdb=" O HIS z 19 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU z 24 " --> pdb=" O LYS z 20 " (cutoff:3.500A) Processing helix chain 'z' and resid 40 through 51 removed outlier: 3.755A pdb=" N MET z 46 " --> pdb=" O ALA z 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 8 through 18 removed outlier: 3.600A pdb=" N ARG B 12 " --> pdb=" O THR B 8 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N SER B 17 " --> pdb=" O GLY B 13 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N HIS B 18 " --> pdb=" O MET B 14 " (cutoff:3.500A) Processing helix chain 'D' and resid 8 through 16 removed outlier: 3.576A pdb=" N SER D 15 " --> pdb=" O LYS D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 25 removed outlier: 5.396A pdb=" N THR D 24 " --> pdb=" O ALA D 20 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N LYS D 25 " --> pdb=" O ARG D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 38 Processing helix chain 'E' and resid 6 through 13 removed outlier: 3.561A pdb=" N LYS E 11 " --> pdb=" O ARG E 7 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ARG E 12 " --> pdb=" O GLY E 8 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 45 removed outlier: 3.819A pdb=" N LEU E 43 " --> pdb=" O ARG E 39 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N ARG E 44 " --> pdb=" O LYS E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix Processing helix chain 'E' and resid 53 through 62 Proline residue: E 62 - end of helix Processing helix chain 'G' and resid 4 through 12 Processing helix chain 'G' and resid 41 through 61 removed outlier: 3.537A pdb=" N THR G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL G 46 " --> pdb=" O LEU G 42 " (cutoff:3.500A) Proline residue: G 47 - end of helix removed outlier: 3.552A pdb=" N LYS G 58 " --> pdb=" O ALA G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 87 removed outlier: 4.155A pdb=" N LYS G 80 " --> pdb=" O SER G 76 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASP G 81 " --> pdb=" O GLU G 77 " (cutoff:3.500A) Processing helix chain 'G' and resid 98 through 103 Processing helix chain 'G' and resid 104 through 123 removed outlier: 4.795A pdb=" N GLN G 108 " --> pdb=" O LYS G 104 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLN G 119 " --> pdb=" O ASP G 115 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N GLY G 123 " --> pdb=" O GLN G 119 " (cutoff:3.500A) Processing helix chain 'G' and resid 124 through 129 removed outlier: 4.416A pdb=" N THR G 129 " --> pdb=" O PHE G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 130 through 147 removed outlier: 3.577A pdb=" N SER G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 169 Processing helix chain 'G' and resid 170 through 179 removed outlier: 4.045A pdb=" N GLU G 174 " --> pdb=" O ILE G 170 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA G 175 " --> pdb=" O ALA G 171 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN G 176 " --> pdb=" O ILE G 172 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASN G 177 " --> pdb=" O LYS G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 191 through 196 removed outlier: 4.323A pdb=" N VAL G 195 " --> pdb=" O ASP G 191 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ASP G 196 " --> pdb=" O PRO G 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 191 through 196' Processing helix chain 'G' and resid 205 through 225 removed outlier: 3.523A pdb=" N ALA G 215 " --> pdb=" O LEU G 211 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA G 218 " --> pdb=" O GLY G 214 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N THR G 219 " --> pdb=" O ALA G 215 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 11 Processing helix chain 'H' and resid 27 through 47 removed outlier: 3.501A pdb=" N ASP H 33 " --> pdb=" O ALA H 29 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU H 45 " --> pdb=" O TYR H 41 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 77 removed outlier: 4.061A pdb=" N VAL H 75 " --> pdb=" O ARG H 71 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ILE H 76 " --> pdb=" O PRO H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 95 removed outlier: 3.504A pdb=" N LYS H 88 " --> pdb=" O GLU H 84 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL H 90 " --> pdb=" O LEU H 86 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ALA H 91 " --> pdb=" O ARG H 87 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASP H 92 " --> pdb=" O LYS H 88 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE H 93 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 112 removed outlier: 3.718A pdb=" N ASP H 111 " --> pdb=" O LYS H 107 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N ALA H 112 " --> pdb=" O PRO H 108 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 107 through 112' Processing helix chain 'H' and resid 113 through 126 removed outlier: 3.740A pdb=" N GLN H 122 " --> pdb=" O SER H 118 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 144 removed outlier: 3.560A pdb=" N ALA H 132 " --> pdb=" O MET H 128 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N MET H 133 " --> pdb=" O PHE H 129 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS H 134 " --> pdb=" O ARG H 130 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN H 138 " --> pdb=" O LYS H 134 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU H 143 " --> pdb=" O ASN H 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 15 removed outlier: 4.601A pdb=" N LEU I 10 " --> pdb=" O PRO I 6 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N SER I 11 " --> pdb=" O LYS I 7 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 65 removed outlier: 3.505A pdb=" N VAL I 52 " --> pdb=" O SER I 48 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N TYR I 64 " --> pdb=" O VAL I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 82 removed outlier: 5.477A pdb=" N LYS I 82 " --> pdb=" O ALA I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 84 through 96 removed outlier: 3.635A pdb=" N LEU I 90 " --> pdb=" O GLY I 86 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 105 Processing helix chain 'I' and resid 109 through 120 removed outlier: 3.968A pdb=" N LYS I 120 " --> pdb=" O LEU I 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 151 through 164 removed outlier: 6.219A pdb=" N LYS I 155 " --> pdb=" O GLN I 151 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA I 156 " --> pdb=" O SER I 152 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLU I 159 " --> pdb=" O LYS I 155 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LEU I 160 " --> pdb=" O ALA I 156 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA I 161 " --> pdb=" O ALA I 157 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N GLU I 162 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLN I 163 " --> pdb=" O GLU I 159 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ARG I 164 " --> pdb=" O LEU I 160 " (cutoff:3.500A) Processing helix chain 'I' and resid 195 through 205 removed outlier: 4.058A pdb=" N ILE I 199 " --> pdb=" O ASN I 195 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LYS I 205 " --> pdb=" O GLU I 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.958A pdb=" N GLU J 64 " --> pdb=" O GLN J 60 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N MET J 70 " --> pdb=" O ALA J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 118 removed outlier: 3.538A pdb=" N ALA J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) Processing helix chain 'J' and resid 131 through 147 removed outlier: 3.659A pdb=" N VAL J 136 " --> pdb=" O PRO J 132 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG J 137 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE J 140 " --> pdb=" O VAL J 136 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASP J 141 " --> pdb=" O ARG J 137 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N ASN J 147 " --> pdb=" O LEU J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 148 through 156 Processing helix chain 'J' and resid 159 through 165 removed outlier: 4.276A pdb=" N ILE J 163 " --> pdb=" O SER J 159 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU J 164 " --> pdb=" O VAL J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 18 removed outlier: 4.068A pdb=" N GLU K 16 " --> pdb=" O PRO K 12 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLN K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) Processing helix chain 'K' and resid 19 through 33 removed outlier: 3.504A pdb=" N THR K 26 " --> pdb=" O ILE K 22 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA K 27 " --> pdb=" O GLU K 23 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA K 28 " --> pdb=" O ARG K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 81 removed outlier: 3.585A pdb=" N ASP K 72 " --> pdb=" O GLN K 68 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLU K 73 " --> pdb=" O GLU K 69 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LEU K 74 " --> pdb=" O VAL K 70 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLU K 75 " --> pdb=" O ILE K 71 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N PHE K 78 " --> pdb=" O LEU K 74 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG K 79 " --> pdb=" O GLU K 75 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE K 80 " --> pdb=" O THR K 76 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASN K 81 " --> pdb=" O THR K 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 31 removed outlier: 3.805A pdb=" N ASN L 27 " --> pdb=" O ALA L 23 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE L 28 " --> pdb=" O LYS L 24 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N VAL L 31 " --> pdb=" O ASN L 27 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 54 removed outlier: 3.704A pdb=" N ALA L 38 " --> pdb=" O LYS L 34 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N SER L 40 " --> pdb=" O SER L 36 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE L 41 " --> pdb=" O THR L 37 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU L 47 " --> pdb=" O TYR L 43 " (cutoff:3.500A) Processing helix chain 'L' and resid 56 through 69 removed outlier: 3.828A pdb=" N ALA L 60 " --> pdb=" O SER L 56 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ASN L 67 " --> pdb=" O VAL L 63 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N VAL L 68 " --> pdb=" O ALA L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 111 removed outlier: 3.744A pdb=" N ASN L 96 " --> pdb=" O PRO L 92 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ALA L 97 " --> pdb=" O VAL L 93 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG L 108 " --> pdb=" O VAL L 104 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS L 109 " --> pdb=" O GLU L 105 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ARG L 110 " --> pdb=" O ALA L 106 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N GLY L 111 " --> pdb=" O ALA L 107 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 129 removed outlier: 3.551A pdb=" N GLU L 128 " --> pdb=" O SER L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 131 through 148 removed outlier: 3.509A pdb=" N VAL L 140 " --> pdb=" O LYS L 136 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ALA L 146 " --> pdb=" O ARG L 142 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ASN L 147 " --> pdb=" O MET L 143 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 20 removed outlier: 3.859A pdb=" N ASP M 8 " --> pdb=" O ASP M 4 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ALA M 19 " --> pdb=" O ASN M 15 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASN M 20 " --> pdb=" O GLY M 16 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.553A pdb=" N VAL M 38 " --> pdb=" O ALA M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 119 removed outlier: 3.526A pdb=" N GLN M 117 " --> pdb=" O ARG M 113 " (cutoff:3.500A) Processing helix chain 'N' and resid 33 through 38 removed outlier: 3.864A pdb=" N PHE N 38 " --> pdb=" O LEU N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 43 through 53 removed outlier: 4.245A pdb=" N VAL N 47 " --> pdb=" O ALA N 43 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ARG N 48 " --> pdb=" O ARG N 44 " (cutoff:3.500A) Proline residue: N 50 - end of helix removed outlier: 4.150A pdb=" N LEU N 53 " --> pdb=" O GLN N 49 " (cutoff:3.500A) Processing helix chain 'N' and resid 70 through 86 removed outlier: 3.614A pdb=" N THR N 83 " --> pdb=" O ARG N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 90 through 101 removed outlier: 5.715A pdb=" N GLU N 96 " --> pdb=" O SER N 92 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LYS N 99 " --> pdb=" O SER N 95 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ALA N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLY N 101 " --> pdb=" O LEU N 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 30 removed outlier: 3.773A pdb=" N GLN O 20 " --> pdb=" O ARG O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 80 through 89 removed outlier: 3.652A pdb=" N VAL O 84 " --> pdb=" O THR O 80 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ASP O 85 " --> pdb=" O GLU O 81 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ALA O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N MET O 88 " --> pdb=" O VAL O 84 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ARG O 89 " --> pdb=" O ASP O 85 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 50 removed outlier: 3.727A pdb=" N SER P 49 " --> pdb=" O THR P 45 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLY P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 45 through 50' Processing helix chain 'P' and resid 58 through 74 removed outlier: 3.698A pdb=" N ASP P 71 " --> pdb=" O GLU P 67 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ALA P 72 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N VAL P 73 " --> pdb=" O CYS P 69 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N LYS P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) Processing helix chain 'P' and resid 91 through 103 removed outlier: 5.298A pdb=" N THR P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ILE P 96 " --> pdb=" O ARG P 92 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ARG P 97 " --> pdb=" O GLU P 93 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLY P 103 " --> pdb=" O LEU P 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 2 through 10 removed outlier: 3.810A pdb=" N LEU Q 6 " --> pdb=" O THR Q 2 " (cutoff:3.500A) Proline residue: Q 10 - end of helix Processing helix chain 'Q' and resid 112 through 117 removed outlier: 4.680A pdb=" N TYR Q 116 " --> pdb=" O ALA Q 112 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLY Q 117 " --> pdb=" O ARG Q 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 112 through 117' Processing helix chain 'R' and resid 13 through 21 removed outlier: 3.745A pdb=" N SER R 20 " --> pdb=" O ILE R 16 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ILE R 21 " --> pdb=" O ALA R 17 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 37 removed outlier: 3.546A pdb=" N LYS R 30 " --> pdb=" O LYS R 26 " (cutoff:3.500A) Processing helix chain 'R' and resid 43 through 48 removed outlier: 5.391A pdb=" N SER R 48 " --> pdb=" O ILE R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 63 removed outlier: 4.172A pdb=" N THR R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP R 57 " --> pdb=" O ASP R 53 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLU R 58 " --> pdb=" O THR R 54 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS R 61 " --> pdb=" O ASP R 57 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N PHE R 62 " --> pdb=" O GLU R 58 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N VAL R 63 " --> pdb=" O VAL R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 64 through 83 removed outlier: 3.580A pdb=" N MET R 74 " --> pdb=" O ARG R 70 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS R 77 " --> pdb=" O SER R 73 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N LEU R 82 " --> pdb=" O ARG R 78 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLY R 83 " --> pdb=" O LEU R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 93 removed outlier: 3.569A pdb=" N ARG R 92 " --> pdb=" O LEU R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 110 Processing helix chain 'S' and resid 2 through 20 removed outlier: 3.531A pdb=" N LYS S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR S 19 " --> pdb=" O LEU S 15 " (cutoff:3.500A) Processing helix chain 'S' and resid 24 through 30 removed outlier: 3.639A pdb=" N ALA S 28 " --> pdb=" O ALA S 24 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ILE S 30 " --> pdb=" O LEU S 26 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 51 removed outlier: 3.503A pdb=" N VAL S 44 " --> pdb=" O ARG S 40 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU S 45 " --> pdb=" O TRP S 41 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU S 47 " --> pdb=" O ALA S 43 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N GLN S 48 " --> pdb=" O VAL S 44 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N THR S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LEU S 50 " --> pdb=" O LYS S 46 " (cutoff:3.500A) Proline residue: S 51 - end of helix Processing helix chain 'S' and resid 55 through 60 removed outlier: 3.924A pdb=" N GLN S 59 " --> pdb=" O SER S 55 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ARG S 60 " --> pdb=" O PRO S 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 55 through 60' Processing helix chain 'S' and resid 79 through 90 removed outlier: 3.879A pdb=" N ARG S 84 " --> pdb=" O ARG S 80 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU S 85 " --> pdb=" O ILE S 81 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA S 86 " --> pdb=" O LYS S 82 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ARG S 89 " --> pdb=" O GLU S 85 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.547A pdb=" N ILE T 10 " --> pdb=" O ALA T 6 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 46 removed outlier: 4.277A pdb=" N GLY T 40 " --> pdb=" O ASN T 36 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N HIS T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU T 44 " --> pdb=" O GLY T 40 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N HIS T 45 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N LYS T 46 " --> pdb=" O PHE T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 73 removed outlier: 3.717A pdb=" N ARG T 53 " --> pdb=" O HIS T 49 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLY T 54 " --> pdb=" O HIS T 50 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU T 65 " --> pdb=" O GLN T 61 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 85 removed outlier: 3.501A pdb=" N GLN T 79 " --> pdb=" O ALA T 75 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LEU T 80 " --> pdb=" O ARG T 76 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 64 Processing helix chain 'U' and resid 68 through 79 removed outlier: 3.957A pdb=" N LYS U 76 " --> pdb=" O ALA U 72 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN U 79 " --> pdb=" O ILE U 75 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 17 removed outlier: 4.047A pdb=" N GLY W 16 " --> pdb=" O PHE W 12 " (cutoff:3.500A) Processing helix chain 'W' and resid 24 through 33 removed outlier: 4.335A pdb=" N ASN W 30 " --> pdb=" O ALA W 26 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N TYR W 31 " --> pdb=" O THR W 27 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N ILE W 32 " --> pdb=" O LEU W 28 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N THR W 33 " --> pdb=" O LYS W 29 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 45 removed outlier: 3.598A pdb=" N THR W 44 " --> pdb=" O PRO W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 65 Processing helix chain 'X' and resid 11 through 25 removed outlier: 3.621A pdb=" N LYS X 17 " --> pdb=" O HIS X 13 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 75 removed outlier: 4.429A pdb=" N PHE X 73 " --> pdb=" O LYS X 69 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ALA X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix No H-bonds generated for 'chain 'X' and resid 69 through 75' Processing helix chain 'Y' and resid 6 through 40 removed outlier: 4.655A pdb=" N ALA Y 10 " --> pdb=" O ALA Y 6 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N HIS Y 19 " --> pdb=" O LYS Y 15 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER Y 22 " --> pdb=" O LYS Y 18 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE Y 30 " --> pdb=" O MET Y 26 " (cutoff:3.500A) Processing helix chain 'Y' and resid 43 through 64 Proline residue: Y 55 - end of helix removed outlier: 4.127A pdb=" N GLY Y 64 " --> pdb=" O GLN Y 60 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 86 removed outlier: 6.558A pdb=" N ALA Y 71 " --> pdb=" O HIS Y 67 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ALA Y 72 " --> pdb=" O LYS Y 68 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU Y 78 " --> pdb=" O HIS Y 74 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR Y 79 " --> pdb=" O LYS Y 75 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA Y 80 " --> pdb=" O ALA Y 76 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN Y 81 " --> pdb=" O ASN Y 77 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LYS Y 84 " --> pdb=" O ALA Y 80 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 23 removed outlier: 3.703A pdb=" N ARG Z 20 " --> pdb=" O ARG Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 24 through 32 removed outlier: 5.725A pdb=" N LEU Z 28 " --> pdb=" O LYS Z 24 " (cutoff:3.500A) removed outlier: 5.069A pdb=" N GLU Z 30 " --> pdb=" O GLY Z 26 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG Z 32 " --> pdb=" O LEU Z 28 " (cutoff:3.500A) Processing helix chain 'Z' and resid 38 through 61 removed outlier: 3.954A pdb=" N THR Z 42 " --> pdb=" O GLU Z 38 " (cutoff:3.500A) Processing helix chain 'a' and resid 6 through 16 removed outlier: 3.529A pdb=" N LYS a 14 " --> pdb=" O VAL a 10 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N VAL a 15 " --> pdb=" O ILE a 11 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ASP a 16 " --> pdb=" O ARG a 12 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 35 removed outlier: 3.615A pdb=" N ILE a 27 " --> pdb=" O ILE a 23 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N ALA a 28 " --> pdb=" O ASN a 24 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N LYS a 31 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N GLU a 32 " --> pdb=" O ALA a 28 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LEU a 33 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA a 34 " --> pdb=" O LEU a 30 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N THR a 35 " --> pdb=" O LYS a 31 " (cutoff:3.500A) Processing helix chain 'a' and resid 181 through 200 removed outlier: 3.512A pdb=" N ASN a 188 " --> pdb=" O LYS a 184 " (cutoff:3.500A) Processing helix chain '8' and resid 24 through 40 removed outlier: 3.776A pdb=" N LYS 8 38 " --> pdb=" O THR 8 34 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N THR 8 39 " --> pdb=" O VAL 8 35 " (cutoff:3.500A) Processing helix chain '8' and resid 46 through 52 removed outlier: 3.893A pdb=" N ASP 8 51 " --> pdb=" O PHE 8 47 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N ASN 8 52 " --> pdb=" O ASP 8 48 " (cutoff:3.500A) Processing helix chain '8' and resid 53 through 60 removed outlier: 3.865A pdb=" N ARG 8 59 " --> pdb=" O GLU 8 55 " (cutoff:3.500A) Processing helix chain '8' and resid 88 through 99 removed outlier: 3.755A pdb=" N MET 8 92 " --> pdb=" O TYR 8 88 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ALA 8 97 " --> pdb=" O ILE 8 93 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLN 8 98 " --> pdb=" O THR 8 94 " (cutoff:3.500A) Processing helix chain '8' and resid 113 through 127 Processing helix chain '8' and resid 137 through 142 removed outlier: 3.987A pdb=" N VAL 8 141 " --> pdb=" O LYS 8 137 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ASP 8 142 " --> pdb=" O CYS 8 138 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 137 through 142' Processing helix chain '8' and resid 143 through 162 removed outlier: 3.521A pdb=" N LEU 8 149 " --> pdb=" O GLU 8 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N VAL 8 154 " --> pdb=" O VAL 8 150 " (cutoff:3.500A) Processing helix chain '8' and resid 174 through 181 removed outlier: 3.702A pdb=" N GLU 8 180 " --> pdb=" O LEU 8 176 " (cutoff:3.500A) Processing helix chain '8' and resid 182 through 199 removed outlier: 4.140A pdb=" N LYS 8 188 " --> pdb=" O GLU 8 184 " (cutoff:3.500A) Processing helix chain '8' and resid 283 through 288 removed outlier: 4.182A pdb=" N ILE 8 287 " --> pdb=" O LYS 8 283 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N GLU 8 288 " --> pdb=" O ARG 8 284 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 283 through 288' Processing sheet with id= 1, first strand: chain 'b' and resid 72 through 78 removed outlier: 5.138A pdb=" N ILE b 73 " --> pdb=" O SER b 117 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N SER b 117 " --> pdb=" O ILE b 73 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ASP b 113 " --> pdb=" O VAL b 77 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N GLY b 126 " --> pdb=" O GLN b 114 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N GLN b 116 " --> pdb=" O GLY b 126 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'b' and resid 79 through 82 removed outlier: 3.530A pdb=" N ARG b 79 " --> pdb=" O LEU b 92 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE b 90 " --> pdb=" O GLU b 81 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLU b 99 " --> pdb=" O TYR b 95 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'b' and resid 138 through 141 removed outlier: 4.645A pdb=" N SER b 138 " --> pdb=" O ILE b 163 " (cutoff:3.500A) removed outlier: 6.342A pdb=" N THR b 172 " --> pdb=" O VAL b 164 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU b 179 " --> pdb=" O LEU b 175 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'c' and resid 3 through 9 removed outlier: 4.466A pdb=" N SER c 199 " --> pdb=" O LYS c 8 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N ASP c 200 " --> pdb=" O THR c 112 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N THR c 112 " --> pdb=" O ASP c 200 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N LYS c 106 " --> pdb=" O ALA c 206 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N GLU c 168 " --> pdb=" O SER c 113 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'c' and resid 11 through 15 removed outlier: 3.540A pdb=" N ILE c 22 " --> pdb=" O ILE c 14 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU c 186 " --> pdb=" O ASP c 181 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ARG c 179 " --> pdb=" O LEU c 188 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'c' and resid 36 through 39 removed outlier: 6.817A pdb=" N GLN c 49 " --> pdb=" O THR c 35 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLN c 94 " --> pdb=" O VAL c 34 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'c' and resid 47 through 51 Processing sheet with id= 8, first strand: chain 'c' and resid 105 through 108 removed outlier: 6.589A pdb=" N LYS c 105 " --> pdb=" O VAL c 177 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL c 177 " --> pdb=" O LYS c 105 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'd' and resid 117 through 120 removed outlier: 5.803A pdb=" N ARG d 117 " --> pdb=" O ASP d 184 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N VAL d 187 " --> pdb=" O LEU d 147 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ASP d 168 " --> pdb=" O VAL d 146 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG d 170 " --> pdb=" O ILE d 148 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'e' and resid 64 through 68 removed outlier: 4.554A pdb=" N GLY e 85 " --> pdb=" O THR e 67 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LYS e 32 " --> pdb=" O THR e 156 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N THR e 154 " --> pdb=" O THR e 34 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN e 36 " --> pdb=" O ASP e 152 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP e 152 " --> pdb=" O ASN e 36 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N GLY e 38 " --> pdb=" O GLY e 150 " (cutoff:3.500A) removed outlier: 8.135A pdb=" N GLY e 150 " --> pdb=" O GLY e 38 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N THR e 157 " --> pdb=" O GLY e 125 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N GLY e 125 " --> pdb=" O THR e 157 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'f' and resid 15 through 18 Processing sheet with id= 12, first strand: chain 'f' and resid 40 through 44 removed outlier: 3.697A pdb=" N LYS f 43 " --> pdb=" O THR f 50 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'f' and resid 81 through 88 removed outlier: 3.614A pdb=" N PHE f 82 " --> pdb=" O GLY f 134 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS f 84 " --> pdb=" O LEU f 132 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU f 132 " --> pdb=" O LYS f 84 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N THR f 128 " --> pdb=" O LEU f 88 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 93 through 97 removed outlier: 3.715A pdb=" N ARG f 94 " --> pdb=" O SER f 105 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'g' and resid 2 through 6 removed outlier: 6.570A pdb=" N GLN g 2 " --> pdb=" O ALA g 39 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ALA g 39 " --> pdb=" O GLN g 2 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N LYS g 35 " --> pdb=" O LEU g 6 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'g' and resid 76 through 83 removed outlier: 6.099A pdb=" N GLU g 76 " --> pdb=" O LYS g 141 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'h' and resid 24 through 28 removed outlier: 3.599A pdb=" N SER h 85 " --> pdb=" O ALA h 25 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'i' and resid 6 through 10 removed outlier: 4.469A pdb=" N ALA i 6 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N VAL i 8 " --> pdb=" O ILE i 58 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N VAL i 57 " --> pdb=" O VAL i 69 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL i 69 " --> pdb=" O VAL i 57 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'i' and resid 98 through 101 removed outlier: 3.736A pdb=" N ILE i 100 " --> pdb=" O VAL i 138 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'j' and resid 14 through 19 removed outlier: 3.597A pdb=" N LEU j 57 " --> pdb=" O VAL j 18 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'j' and resid 74 through 78 removed outlier: 7.319A pdb=" N GLY j 83 " --> pdb=" O THR j 78 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'k' and resid 17 through 21 removed outlier: 7.309A pdb=" N ARG k 17 " --> pdb=" O VAL k 10 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL k 10 " --> pdb=" O ARG k 17 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N THR k 6 " --> pdb=" O CYS k 21 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N ASN k 82 " --> pdb=" O MET k 7 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'm' and resid 62 through 65 removed outlier: 4.516A pdb=" N TYR m 103 " --> pdb=" O LEU m 33 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N LEU m 33 " --> pdb=" O LEU m 102 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS m 100 " --> pdb=" O ALA m 35 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'm' and resid 71 through 74 Processing sheet with id= 25, first strand: chain 'm' and resid 31 through 36 removed outlier: 6.593A pdb=" N LYS m 127 " --> pdb=" O VAL m 36 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'n' and resid 33 through 37 removed outlier: 3.742A pdb=" N THR n 36 " --> pdb=" O ALA n 111 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N MET n 110 " --> pdb=" O CYS n 100 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N CYS n 100 " --> pdb=" O MET n 110 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'o' and resid 35 through 41 removed outlier: 3.712A pdb=" N ARG o 25 " --> pdb=" O ILE o 40 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N VAL o 28 " --> pdb=" O ASP o 93 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'p' and resid 37 through 44 removed outlier: 3.782A pdb=" N ARG p 38 " --> pdb=" O VAL p 31 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'p' and resid 48 through 52 removed outlier: 4.105A pdb=" N ALA p 48 " --> pdb=" O THR p 59 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ARG p 52 " --> pdb=" O HIS p 55 " (cutoff:3.500A) removed outlier: 7.608A pdb=" N SER p 56 " --> pdb=" O THR p 75 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'r' and resid 2 through 5 removed outlier: 3.789A pdb=" N TYR r 2 " --> pdb=" O ALA r 42 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N MET r 40 " --> pdb=" O VAL r 4 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'r' and resid 19 through 23 removed outlier: 6.909A pdb=" N LYS r 60 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'r' and resid 57 through 60 removed outlier: 3.848A pdb=" N VAL r 58 " --> pdb=" O SER r 102 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER r 102 " --> pdb=" O VAL r 58 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'r' and resid 71 through 78 removed outlier: 4.336A pdb=" N TYR r 83 " --> pdb=" O ARG r 78 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 's' and resid 1 through 8 removed outlier: 6.279A pdb=" N MET s 1 " --> pdb=" O ASP s 109 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ASP s 109 " --> pdb=" O MET s 1 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N THR s 3 " --> pdb=" O VAL s 107 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL s 107 " --> pdb=" O THR s 3 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA s 5 " --> pdb=" O VAL s 105 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL s 105 " --> pdb=" O ALA s 5 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N VAL s 106 " --> pdb=" O THR s 72 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 's' and resid 79 through 88 No H-bonds generated for sheet with id= 35 Processing sheet with id= 36, first strand: chain 't' and resid 12 through 15 removed outlier: 5.558A pdb=" N VAL t 31 " --> pdb=" O HIS t 15 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N ASN t 28 " --> pdb=" O LEU t 87 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LYS t 81 " --> pdb=" O VAL t 34 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N LYS t 66 " --> pdb=" O ARG t 77 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N ASP t 79 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N LYS t 64 " --> pdb=" O ASP t 79 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N LYS t 81 " --> pdb=" O VAL t 62 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N VAL t 62 " --> pdb=" O LYS t 81 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ALA t 83 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N THR t 60 " --> pdb=" O ALA t 83 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N VAL t 85 " --> pdb=" O VAL t 58 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N VAL t 58 " --> pdb=" O VAL t 85 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'u' and resid 39 through 44 removed outlier: 4.897A pdb=" N ASN u 39 " --> pdb=" O ALA u 62 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'v' and resid 68 through 73 removed outlier: 3.512A pdb=" N ILE v 70 " --> pdb=" O ILE v 63 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N PHE v 2 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ARG v 9 " --> pdb=" O ALA v 39 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ALA v 39 " --> pdb=" O ARG v 9 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ILE v 89 " --> pdb=" O PRO v 27 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE v 29 " --> pdb=" O ILE v 89 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N HIS v 88 " --> pdb=" O GLN v 78 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP v 76 " --> pdb=" O ASP v 90 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'w' and resid 46 through 50 removed outlier: 7.102A pdb=" N ASN w 46 " --> pdb=" O LYS w 58 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N THR w 54 " --> pdb=" O GLY w 50 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'w' and resid 62 through 67 Processing sheet with id= 41, first strand: chain 'x' and resid 11 through 18 removed outlier: 4.206A pdb=" N THR x 24 " --> pdb=" O ASN x 16 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N SER x 18 " --> pdb=" O ASN x 22 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ASN x 22 " --> pdb=" O SER x 18 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'x' and resid 34 through 40 Processing sheet with id= 43, first strand: chain 'z' and resid 32 through 38 removed outlier: 4.377A pdb=" N HIS z 33 " --> pdb=" O GLN z 8 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR z 7 " --> pdb=" O LYS z 55 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N MET z 53 " --> pdb=" O THR z 9 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'C' and resid 19 through 25 removed outlier: 4.009A pdb=" N GLU C 6 " --> pdb=" O LYS C 24 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS C 9 " --> pdb=" O ALA C 51 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'E' and resid 21 through 24 removed outlier: 5.797A pdb=" N PHE E 21 " --> pdb=" O VAL E 49 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'F' and resid 13 through 18 removed outlier: 8.095A pdb=" N ASN F 13 " --> pdb=" O SER F 28 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL F 17 " --> pdb=" O ARG F 24 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N ILE F 23 " --> pdb=" O GLN F 37 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN F 35 " --> pdb=" O VAL F 25 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'G' and resid 14 through 17 removed outlier: 5.823A pdb=" N HIS G 14 " --> pdb=" O ILE G 40 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N HIS G 38 " --> pdb=" O GLY G 16 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'G' and resid 66 through 70 Processing sheet with id= 49, first strand: chain 'H' and resid 52 through 58 removed outlier: 3.517A pdb=" N ARG H 53 " --> pdb=" O HIS H 68 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N THR H 66 " --> pdb=" O VAL H 55 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'H' and resid 166 through 169 removed outlier: 3.673A pdb=" N ILE H 148 " --> pdb=" O GLU H 169 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N ASP H 180 " --> pdb=" O LYS H 203 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'I' and resid 139 through 143 removed outlier: 6.549A pdb=" N GLU I 178 " --> pdb=" O ASP I 173 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N TRP I 169 " --> pdb=" O LYS I 182 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'J' and resid 10 through 15 removed outlier: 4.062A pdb=" N GLN J 11 " --> pdb=" O GLY J 39 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N LEU J 35 " --> pdb=" O ILE J 15 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 82 through 87 removed outlier: 7.761A pdb=" N HIS J 82 " --> pdb=" O PRO J 97 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET J 95 " --> pdb=" O VAL J 84 " (cutoff:3.500A) removed outlier: 5.338A pdb=" N VAL J 93 " --> pdb=" O GLY J 86 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N TYR J 127 " --> pdb=" O ARG J 92 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N PHE J 94 " --> pdb=" O LYS J 125 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS J 125 " --> pdb=" O PHE J 94 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'K' and resid 34 through 37 removed outlier: 7.606A pdb=" N ASN K 63 " --> pdb=" O HIS K 37 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ILE K 6 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N HIS K 3 " --> pdb=" O THR K 92 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU K 5 " --> pdb=" O MET K 90 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N MET K 90 " --> pdb=" O GLU K 5 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 39 through 43 removed outlier: 6.685A pdb=" N TYR K 59 " --> pdb=" O TRP K 42 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'K' and resid 44 through 47 removed outlier: 5.963A pdb=" N LEU K 47 " --> pdb=" O HIS K 55 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N HIS K 55 " --> pdb=" O LEU K 47 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'L' and resid 71 through 76 removed outlier: 6.673A pdb=" N THR L 71 " --> pdb=" O VAL L 90 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'M' and resid 22 through 27 removed outlier: 6.132A pdb=" N ALA M 22 " --> pdb=" O LEU M 62 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N THR M 61 " --> pdb=" O ASP M 47 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ASP M 47 " --> pdb=" O THR M 61 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'M' and resid 101 through 105 removed outlier: 6.369A pdb=" N VAL M 102 " --> pdb=" O ILE M 125 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'N' and resid 4 through 10 removed outlier: 3.567A pdb=" N GLY N 9 " --> pdb=" O ALA N 16 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE N 64 " --> pdb=" O VAL N 28 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 44 through 52 removed outlier: 3.622A pdb=" N ARG O 45 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR O 69 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ILE O 8 " --> pdb=" O VAL O 74 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 29 through 34 removed outlier: 3.519A pdb=" N ILE P 30 " --> pdb=" O HIS P 23 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ASN P 108 " --> pdb=" O LEU P 81 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLY P 87 " --> pdb=" O VAL P 112 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'Q' and resid 28 through 32 removed outlier: 5.208A pdb=" N LEU Q 80 " --> pdb=" O VAL Q 97 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N HIS Q 95 " --> pdb=" O ARG Q 82 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Q' and resid 36 through 40 removed outlier: 5.788A pdb=" N LYS Q 50 " --> pdb=" O ILE Q 66 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N PHE Q 60 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'U' and resid 3 through 8 removed outlier: 3.960A pdb=" N VAL U 19 " --> pdb=" O GLY U 37 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY U 37 " --> pdb=" O VAL U 19 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N PHE U 38 " --> pdb=" O ARG U 51 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ARG U 51 " --> pdb=" O PHE U 38 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N GLY U 49 " --> pdb=" O ASN U 40 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'V' and resid 6 through 10 Processing sheet with id= 67, first strand: chain 'V' and resid 19 through 27 No H-bonds generated for sheet with id= 67 Processing sheet with id= 68, first strand: chain 'X' and resid 46 through 51 removed outlier: 4.613A pdb=" N LEU X 46 " --> pdb=" O VAL X 61 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'a' and resid 60 through 65 removed outlier: 3.925A pdb=" N GLY a 159 " --> pdb=" O LEU a 65 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '8' and resid 65 through 72 removed outlier: 3.574A pdb=" N SER 8 66 " --> pdb=" O ASP 8 81 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG 8 75 " --> pdb=" O THR 8 72 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY 8 16 " --> pdb=" O GLY 8 101 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N HIS 8 20 " --> pdb=" O VAL 8 105 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N ALA 8 107 " --> pdb=" O HIS 8 20 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N TYR 8 130 " --> pdb=" O ASP 8 100 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '8' and resid 211 through 216 removed outlier: 6.513A pdb=" N PHE 8 211 " --> pdb=" O LYS 8 295 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS 8 295 " --> pdb=" O PHE 8 211 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLN 8 291 " --> pdb=" O ILE 8 215 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '8' and resid 217 through 221 removed outlier: 3.605A pdb=" N VAL 8 227 " --> pdb=" O PHE 8 219 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain '8' and resid 336 through 342 removed outlier: 4.657A pdb=" N TYR 8 327 " --> pdb=" O ILE 8 342 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N LEU 8 373 " --> pdb=" O VAL 8 389 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N GLU 8 306 " --> pdb=" O ALA 8 390 " (cutoff:3.500A) 1730 hydrogen bonds defined for protein. 5103 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 3253 hydrogen bonds 5374 hydrogen bond angles 0 basepair planarities 1321 basepair parallelities 2844 stacking parallelities Total time for adding SS restraints: 236.55 Time building geometry restraints manager: 69.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 34481 1.34 - 1.46: 66764 1.46 - 1.59: 55109 1.59 - 1.71: 9611 1.71 - 1.83: 301 Bond restraints: 166266 Sorted by residual: bond pdb=" N GLY C 3 " pdb=" CA GLY C 3 " ideal model delta sigma weight residual 1.451 1.492 -0.041 1.60e-02 3.91e+03 6.59e+00 bond pdb=" CA VAL J 55 " pdb=" CB VAL J 55 " ideal model delta sigma weight residual 1.537 1.570 -0.033 1.29e-02 6.01e+03 6.51e+00 bond pdb=" N GLY H 1 " pdb=" CA GLY H 1 " ideal model delta sigma weight residual 1.451 1.492 -0.041 1.60e-02 3.91e+03 6.51e+00 bond pdb=" CA VAL G 46 " pdb=" CB VAL G 46 " ideal model delta sigma weight residual 1.534 1.552 -0.017 6.80e-03 2.16e+04 6.39e+00 bond pdb=" N GLY a 159 " pdb=" CA GLY a 159 " ideal model delta sigma weight residual 1.451 1.489 -0.038 1.60e-02 3.91e+03 5.78e+00 ... (remaining 166261 not shown) Histogram of bond angle deviations from ideal: 99.52 - 106.43: 29485 106.43 - 113.34: 97451 113.34 - 120.24: 61783 120.24 - 127.15: 48570 127.15 - 134.06: 11048 Bond angle restraints: 248337 Sorted by residual: angle pdb=" N VAL Q 20 " pdb=" CA VAL Q 20 " pdb=" C VAL Q 20 " ideal model delta sigma weight residual 108.15 117.74 -9.59 9.90e-01 1.02e+00 9.39e+01 angle pdb=" N MET m 53 " pdb=" CA MET m 53 " pdb=" C MET m 53 " ideal model delta sigma weight residual 113.88 102.47 11.41 1.23e+00 6.61e-01 8.61e+01 angle pdb=" N SER b 87 " pdb=" CA SER b 87 " pdb=" C SER b 87 " ideal model delta sigma weight residual 113.43 101.91 11.52 1.26e+00 6.30e-01 8.37e+01 angle pdb=" N VAL B 53 " pdb=" CA VAL B 53 " pdb=" C VAL B 53 " ideal model delta sigma weight residual 111.00 120.95 -9.95 1.09e+00 8.42e-01 8.33e+01 angle pdb=" N ILE R 3 " pdb=" CA ILE R 3 " pdb=" C ILE R 3 " ideal model delta sigma weight residual 108.84 120.06 -11.22 1.32e+00 5.74e-01 7.23e+01 ... (remaining 248332 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 36.00: 95267 36.00 - 71.99: 9895 71.99 - 107.99: 1290 107.99 - 143.98: 10 143.98 - 179.98: 17 Dihedral angle restraints: 106479 sinusoidal: 88236 harmonic: 18243 Sorted by residual: dihedral pdb=" C4' G 12286 " pdb=" C3' G 12286 " pdb=" C2' G 12286 " pdb=" C1' G 12286 " ideal model delta sinusoidal sigma weight residual -35.00 31.34 -66.34 1 8.00e+00 1.56e-02 8.98e+01 dihedral pdb=" O4' G 12286 " pdb=" C4' G 12286 " pdb=" C3' G 12286 " pdb=" C2' G 12286 " ideal model delta sinusoidal sigma weight residual 24.00 -39.28 63.28 1 8.00e+00 1.56e-02 8.25e+01 dihedral pdb=" O4' C 2 12 " pdb=" C1' C 2 12 " pdb=" N1 C 2 12 " pdb=" C2 C 2 12 " ideal model delta sinusoidal sigma weight residual 200.00 41.39 158.61 1 1.50e+01 4.44e-03 8.24e+01 ... (remaining 106476 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.094: 24356 0.094 - 0.188: 6764 0.188 - 0.282: 540 0.282 - 0.376: 42 0.376 - 0.470: 5 Chirality restraints: 31707 Sorted by residual: chirality pdb=" CA PRO k 72 " pdb=" N PRO k 72 " pdb=" C PRO k 72 " pdb=" CB PRO k 72 " both_signs ideal model delta sigma weight residual False 2.72 2.25 0.47 2.00e-01 2.50e+01 5.52e+00 chirality pdb=" CA ASN Z 8 " pdb=" N ASN Z 8 " pdb=" C ASN Z 8 " pdb=" CB ASN Z 8 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.32e+00 chirality pdb=" C3' A 31201 " pdb=" C4' A 31201 " pdb=" O3' A 31201 " pdb=" C2' A 31201 " both_signs ideal model delta sigma weight residual False -2.74 -2.36 -0.39 2.00e-01 2.50e+01 3.73e+00 ... (remaining 31704 not shown) Planarity restraints: 13619 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' A 11328 " -0.086 2.00e-02 2.50e+03 3.72e-02 3.80e+01 pdb=" N9 A 11328 " 0.007 2.00e-02 2.50e+03 pdb=" C8 A 11328 " 0.035 2.00e-02 2.50e+03 pdb=" N7 A 11328 " 0.028 2.00e-02 2.50e+03 pdb=" C5 A 11328 " 0.015 2.00e-02 2.50e+03 pdb=" C6 A 11328 " -0.014 2.00e-02 2.50e+03 pdb=" N6 A 11328 " -0.055 2.00e-02 2.50e+03 pdb=" N1 A 11328 " -0.007 2.00e-02 2.50e+03 pdb=" C2 A 11328 " 0.016 2.00e-02 2.50e+03 pdb=" N3 A 11328 " 0.033 2.00e-02 2.50e+03 pdb=" C4 A 11328 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 1 27 " -0.081 2.00e-02 2.50e+03 3.39e-02 3.46e+01 pdb=" N9 G 1 27 " 0.004 2.00e-02 2.50e+03 pdb=" C8 G 1 27 " 0.038 2.00e-02 2.50e+03 pdb=" N7 G 1 27 " 0.034 2.00e-02 2.50e+03 pdb=" C5 G 1 27 " 0.014 2.00e-02 2.50e+03 pdb=" C6 G 1 27 " -0.016 2.00e-02 2.50e+03 pdb=" O6 G 1 27 " -0.051 2.00e-02 2.50e+03 pdb=" N1 G 1 27 " -0.014 2.00e-02 2.50e+03 pdb=" C2 G 1 27 " 0.008 2.00e-02 2.50e+03 pdb=" N2 G 1 27 " 0.018 2.00e-02 2.50e+03 pdb=" N3 G 1 27 " 0.023 2.00e-02 2.50e+03 pdb=" C4 G 1 27 " 0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' U 11834 " 0.066 2.00e-02 2.50e+03 3.72e-02 3.12e+01 pdb=" N1 U 11834 " -0.001 2.00e-02 2.50e+03 pdb=" C2 U 11834 " -0.013 2.00e-02 2.50e+03 pdb=" O2 U 11834 " -0.024 2.00e-02 2.50e+03 pdb=" N3 U 11834 " -0.015 2.00e-02 2.50e+03 pdb=" C4 U 11834 " -0.015 2.00e-02 2.50e+03 pdb=" O4 U 11834 " 0.068 2.00e-02 2.50e+03 pdb=" C5 U 11834 " -0.036 2.00e-02 2.50e+03 pdb=" C6 U 11834 " -0.030 2.00e-02 2.50e+03 ... (remaining 13616 not shown) Histogram of nonbonded interaction distances: 1.32 - 2.03: 1 2.03 - 2.75: 16910 2.75 - 3.47: 203172 3.47 - 4.18: 486014 4.18 - 4.90: 664299 Nonbonded interactions: 1370396 Sorted by model distance: nonbonded pdb=" O3' A 7 76 " pdb=" C PHE 7 101 " model vdw 1.315 3.270 nonbonded pdb=" O ARG 8 334 " pdb=" OG1 THR 8 335 " model vdw 2.174 2.440 nonbonded pdb=" O PRO K 12 " pdb=" OG SER K 15 " model vdw 2.200 2.440 nonbonded pdb=" O THR R 54 " pdb=" OD1 ASP R 57 " model vdw 2.208 3.040 nonbonded pdb=" OD2 ASP a 166 " pdb=" O2' G 12121 " model vdw 2.213 2.440 ... (remaining 1370391 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain '5' and resid 1 through 76) selection = chain '6' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.680 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: 0.090 Extract box with map and model: 11.360 Check model and map are aligned: 1.620 Set scattering table: 1.010 Process input model: 545.640 Find NCS groups from input model: 3.090 Set up NCS constraints: 0.430 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.250 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 567.200 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.041 166266 Z= 0.349 Angle : 0.959 13.692 248337 Z= 0.642 Chirality : 0.080 0.470 31707 Planarity : 0.006 0.079 13619 Dihedral : 22.107 179.976 94715 Min Nonbonded Distance : 1.315 Molprobity Statistics. All-atom Clashscore : 12.60 Ramachandran Plot: Outliers : 1.73 % Allowed : 11.38 % Favored : 86.89 % Rotamer: Outliers : 0.80 % Allowed : 7.27 % Favored : 91.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.88 (0.08), residues: 6301 helix: -3.74 (0.07), residues: 1831 sheet: -2.66 (0.14), residues: 978 loop : -3.20 (0.09), residues: 3492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.006 TRP x 38 HIS 0.002 0.000 HIS b 231 PHE 0.038 0.005 PHE K 80 TYR 0.056 0.006 TYR V 33 ARG 0.010 0.001 ARG b 261 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2186 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 2144 time to evaluate : 6.014 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: b 48 ILE cc_start: 0.9143 (tt) cc_final: 0.8803 (mt) REVERT: b 87 SER cc_start: 0.8664 (t) cc_final: 0.8454 (t) REVERT: b 160 TYR cc_start: 0.8172 (p90) cc_final: 0.7704 (p90) REVERT: b 193 GLU cc_start: 0.6312 (mt-10) cc_final: 0.5950 (mt-10) REVERT: b 245 THR cc_start: 0.9461 (t) cc_final: 0.9155 (p) REVERT: c 28 GLU cc_start: 0.8580 (pp20) cc_final: 0.8336 (pp20) REVERT: c 42 ASN cc_start: 0.8531 (m110) cc_final: 0.8232 (t0) REVERT: c 77 ARG cc_start: 0.7457 (ptt90) cc_final: 0.6767 (ppt170) REVERT: c 80 TRP cc_start: 0.8741 (m-90) cc_final: 0.8369 (m-90) REVERT: c 118 PHE cc_start: 0.8980 (t80) cc_final: 0.8673 (t80) REVERT: d 35 TYR cc_start: 0.7596 (t80) cc_final: 0.7003 (t80) REVERT: d 74 LYS cc_start: 0.8901 (mtmt) cc_final: 0.8645 (mtmm) REVERT: d 85 PHE cc_start: 0.7631 (m-80) cc_final: 0.7384 (m-10) REVERT: d 136 GLN cc_start: 0.8889 (tp-100) cc_final: 0.8200 (tp-100) REVERT: d 176 ASP cc_start: 0.6443 (m-30) cc_final: 0.6082 (m-30) REVERT: d 195 GLN cc_start: 0.8614 (mt0) cc_final: 0.8379 (mm110) REVERT: e 6 TYR cc_start: 0.8465 (t80) cc_final: 0.7925 (t80) REVERT: e 17 THR cc_start: 0.9421 (t) cc_final: 0.9189 (p) REVERT: e 18 GLU cc_start: 0.8526 (mt-10) cc_final: 0.7905 (mt-10) REVERT: e 29 ARG cc_start: 0.8522 (pmt170) cc_final: 0.8322 (pmt-80) REVERT: e 70 ARG cc_start: 0.8990 (ttp80) cc_final: 0.8721 (ttt180) REVERT: e 82 TYR cc_start: 0.8031 (t80) cc_final: 0.7453 (t80) REVERT: e 99 PHE cc_start: 0.8835 (t80) cc_final: 0.8598 (t80) REVERT: e 113 PHE cc_start: 0.8444 (t80) cc_final: 0.8121 (t80) REVERT: e 129 MET cc_start: 0.9117 (ptp) cc_final: 0.8690 (ppp) REVERT: e 133 GLU cc_start: 0.7091 (pm20) cc_final: 0.6885 (pm20) REVERT: e 174 PHE cc_start: 0.7533 (m-10) cc_final: 0.7255 (t80) REVERT: f 8 VAL cc_start: 0.8210 (m) cc_final: 0.7876 (t) REVERT: f 51 PHE cc_start: 0.8086 (m-80) cc_final: 0.7632 (m-80) REVERT: f 70 LEU cc_start: 0.9024 (tp) cc_final: 0.8819 (tp) REVERT: f 72 ASN cc_start: 0.9365 (t0) cc_final: 0.8883 (t0) REVERT: f 104 LEU cc_start: 0.9033 (mm) cc_final: 0.8438 (mm) REVERT: f 106 LEU cc_start: 0.9138 (mt) cc_final: 0.8243 (tp) REVERT: f 114 HIS cc_start: 0.7333 (t70) cc_final: 0.6549 (t-90) REVERT: f 115 GLN cc_start: 0.9075 (tp-100) cc_final: 0.8874 (tm-30) REVERT: f 146 ASP cc_start: 0.8309 (p0) cc_final: 0.7567 (p0) REVERT: f 147 LEU cc_start: 0.9202 (mt) cc_final: 0.8903 (mt) REVERT: g 8 LYS cc_start: 0.7762 (tptm) cc_final: 0.7026 (tptp) REVERT: g 29 PHE cc_start: 0.8588 (t80) cc_final: 0.8307 (t80) REVERT: g 33 GLN cc_start: 0.8763 (mt0) cc_final: 0.8458 (mt0) REVERT: g 35 LYS cc_start: 0.9044 (mttm) cc_final: 0.8425 (mtpp) REVERT: h 86 MET cc_start: 0.7054 (mmm) cc_final: 0.6011 (tpp) REVERT: i 116 MET cc_start: 0.4374 (mmp) cc_final: 0.4131 (tmm) REVERT: j 12 LYS cc_start: 0.7553 (tmtt) cc_final: 0.7205 (tmtt) REVERT: j 19 ASP cc_start: 0.8335 (t0) cc_final: 0.7936 (t0) REVERT: j 32 LEU cc_start: 0.9177 (mt) cc_final: 0.8804 (mt) REVERT: j 43 GLU cc_start: 0.7918 (pm20) cc_final: 0.7711 (pm20) REVERT: j 91 GLU cc_start: 0.8510 (tm-30) cc_final: 0.7989 (tm-30) REVERT: j 116 ARG cc_start: 0.8946 (mtm-85) cc_final: 0.8229 (mtm-85) REVERT: j 118 MET cc_start: 0.8319 (ptp) cc_final: 0.7958 (ptp) REVERT: k 21 CYS cc_start: 0.8336 (t) cc_final: 0.7680 (t) REVERT: k 22 ILE cc_start: 0.9298 (pt) cc_final: 0.8850 (pt) REVERT: k 79 PHE cc_start: 0.8831 (m-80) cc_final: 0.8540 (m-80) REVERT: k 99 ILE cc_start: 0.8731 (mt) cc_final: 0.7943 (mp) REVERT: l 70 LYS cc_start: 0.8779 (tptt) cc_final: 0.8476 (tppt) REVERT: l 107 PHE cc_start: 0.7645 (m-80) cc_final: 0.7434 (m-10) REVERT: l 109 LYS cc_start: 0.7481 (mtpp) cc_final: 0.7234 (mttt) REVERT: l 111 ILE cc_start: 0.8821 (mm) cc_final: 0.8441 (mm) REVERT: l 135 ILE cc_start: 0.8938 (mt) cc_final: 0.8649 (tt) REVERT: m 47 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8154 (mm-30) REVERT: m 53 MET cc_start: 0.8281 (ttp) cc_final: 0.7985 (ttm) REVERT: m 74 THR cc_start: 0.7479 (t) cc_final: 0.6971 (t) REVERT: m 82 MET cc_start: 0.9088 (mmp) cc_final: 0.8774 (mmm) REVERT: m 86 LYS cc_start: 0.7613 (tttt) cc_final: 0.7403 (tptm) REVERT: m 97 GLN cc_start: 0.8447 (mt0) cc_final: 0.7944 (mt0) REVERT: m 119 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8942 (mm) REVERT: n 40 LYS cc_start: 0.8469 (mttp) cc_final: 0.8258 (mtmm) REVERT: n 107 ASN cc_start: 0.8446 (t0) cc_final: 0.7973 (t0) REVERT: n 112 TYR cc_start: 0.7830 (m-10) cc_final: 0.7550 (m-80) REVERT: o 26 LEU cc_start: 0.8815 (tp) cc_final: 0.8324 (tp) REVERT: o 64 TYR cc_start: 0.6504 (t80) cc_final: 0.5461 (t80) REVERT: o 85 LYS cc_start: 0.9193 (mmtt) cc_final: 0.8983 (tptp) REVERT: o 93 ASP cc_start: 0.8700 (t70) cc_final: 0.8222 (p0) REVERT: o 98 GLN cc_start: 0.8068 (tp-100) cc_final: 0.7848 (mm-40) REVERT: o 104 GLN cc_start: 0.7942 (tt0) cc_final: 0.7639 (tp-100) REVERT: p 23 ASP cc_start: 0.6745 (m-30) cc_final: 0.6276 (m-30) REVERT: p 43 GLU cc_start: 0.8913 (tm-30) cc_final: 0.8375 (pp20) REVERT: q 60 TRP cc_start: 0.8917 (m-10) cc_final: 0.8526 (m-10) REVERT: r 2 TYR cc_start: 0.6571 (p90) cc_final: 0.6299 (p90) REVERT: r 16 GLU cc_start: 0.8198 (tt0) cc_final: 0.7301 (tp30) REVERT: r 39 LEU cc_start: 0.8800 (mm) cc_final: 0.8384 (mm) REVERT: r 59 ILE cc_start: 0.9001 (mt) cc_final: 0.8782 (mt) REVERT: r 80 ARG cc_start: 0.8919 (mtm110) cc_final: 0.8306 (mtm180) REVERT: r 93 PHE cc_start: 0.8439 (p90) cc_final: 0.8056 (p90) REVERT: r 95 ASP cc_start: 0.8715 (t0) cc_final: 0.8402 (t0) REVERT: s 36 LEU cc_start: 0.9219 (mt) cc_final: 0.9009 (mm) REVERT: s 38 TYR cc_start: 0.8439 (m-80) cc_final: 0.8227 (m-10) REVERT: s 49 LYS cc_start: 0.8887 (mtmm) cc_final: 0.8682 (mtpt) REVERT: s 68 ASP cc_start: 0.9146 (t70) cc_final: 0.8832 (t70) REVERT: t 6 ARG cc_start: 0.8926 (tpt90) cc_final: 0.8725 (tpp-160) REVERT: t 7 LEU cc_start: 0.9552 (mt) cc_final: 0.9209 (mt) REVERT: t 11 LEU cc_start: 0.8620 (tp) cc_final: 0.8190 (tp) REVERT: t 36 LYS cc_start: 0.8562 (tptp) cc_final: 0.7962 (tptp) REVERT: t 54 GLU cc_start: 0.7417 (mp0) cc_final: 0.7110 (pm20) REVERT: u 32 LYS cc_start: 0.8600 (mmmt) cc_final: 0.8360 (mmmt) REVERT: u 40 LEU cc_start: 0.8785 (mt) cc_final: 0.8524 (mm) REVERT: v 31 TYR cc_start: 0.7423 (p90) cc_final: 0.6852 (p90) REVERT: v 42 LEU cc_start: 0.8120 (pp) cc_final: 0.7903 (pp) REVERT: v 49 ASN cc_start: 0.8289 (m-40) cc_final: 0.7757 (m-40) REVERT: v 78 GLN cc_start: 0.8213 (OUTLIER) cc_final: 0.6909 (tt0) REVERT: v 80 HIS cc_start: 0.8538 (t-90) cc_final: 0.7793 (t-90) REVERT: w 10 ARG cc_start: 0.8476 (mpp-170) cc_final: 0.8163 (mtm-85) REVERT: w 35 ARG cc_start: 0.8364 (ttm170) cc_final: 0.8064 (ttp-170) REVERT: w 36 GLN cc_start: 0.9007 (pt0) cc_final: 0.8621 (pt0) REVERT: w 40 LYS cc_start: 0.8398 (mppt) cc_final: 0.8052 (mptt) REVERT: w 71 LYS cc_start: 0.9142 (ttmt) cc_final: 0.7883 (ttmt) REVERT: w 73 ARG cc_start: 0.7606 (mtp180) cc_final: 0.6967 (mtp180) REVERT: x 16 ASN cc_start: 0.8419 (t0) cc_final: 0.8057 (t0) REVERT: x 36 ARG cc_start: 0.7940 (ttp-110) cc_final: 0.7059 (ptm160) REVERT: y 26 PHE cc_start: 0.8645 (t80) cc_final: 0.8369 (t80) REVERT: y 28 LEU cc_start: 0.9258 (mt) cc_final: 0.9057 (mp) REVERT: y 42 LEU cc_start: 0.9075 (mt) cc_final: 0.8721 (mt) REVERT: y 44 LYS cc_start: 0.8979 (tttp) cc_final: 0.8693 (ttmm) REVERT: y 45 GLN cc_start: 0.8639 (mp10) cc_final: 0.8218 (mp10) REVERT: y 48 ARG cc_start: 0.8598 (mmt90) cc_final: 0.8390 (tpp-160) REVERT: y 49 ASP cc_start: 0.8905 (m-30) cc_final: 0.8495 (m-30) REVERT: z 24 LEU cc_start: 0.9175 (tp) cc_final: 0.8771 (tp) REVERT: C 36 LYS cc_start: 0.5764 (ttmt) cc_final: 0.5166 (ttpt) REVERT: D 1 MET cc_start: 0.6703 (ptm) cc_final: 0.6097 (ppp) REVERT: D 26 ASN cc_start: 0.8563 (m-40) cc_final: 0.8329 (m-40) REVERT: D 35 ARG cc_start: 0.8406 (mtt90) cc_final: 0.8148 (ttm110) REVERT: E 6 VAL cc_start: 0.9035 (t) cc_final: 0.8745 (p) REVERT: E 29 ARG cc_start: 0.8382 (mmt180) cc_final: 0.8051 (mmt-90) REVERT: E 48 MET cc_start: 0.8213 (mmm) cc_final: 0.7771 (mtt) REVERT: F 30 GLU cc_start: 0.7266 (tp30) cc_final: 0.7026 (tp30) REVERT: F 31 PRO cc_start: 0.8234 (Cg_exo) cc_final: 0.7884 (Cg_endo) REVERT: G 68 PHE cc_start: 0.8285 (m-80) cc_final: 0.7905 (m-80) REVERT: G 92 ASN cc_start: 0.8234 (p0) cc_final: 0.7727 (p0) REVERT: G 93 HIS cc_start: 0.7852 (m170) cc_final: 0.7027 (m170) REVERT: G 103 TRP cc_start: 0.8521 (t-100) cc_final: 0.8205 (t-100) REVERT: G 212 TYR cc_start: 0.8710 (m-10) cc_final: 0.8499 (m-10) REVERT: G 222 GLU cc_start: 0.9232 (tm-30) cc_final: 0.8843 (tm-30) REVERT: H 36 PHE cc_start: 0.9351 (t80) cc_final: 0.8956 (t80) REVERT: H 39 ARG cc_start: 0.8534 (ttm-80) cc_final: 0.7826 (mmm-85) REVERT: H 84 GLU cc_start: 0.9611 (mt-10) cc_final: 0.9362 (mt-10) REVERT: H 109 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7395 (mm-30) REVERT: H 128 MET cc_start: 0.7095 (mmp) cc_final: 0.6847 (tpt) REVERT: H 131 ARG cc_start: 0.7242 (mpt180) cc_final: 0.7001 (mpt180) REVERT: H 146 LYS cc_start: 0.8002 (mmtm) cc_final: 0.7776 (mmtm) REVERT: H 169 GLU cc_start: 0.8436 (tm-30) cc_final: 0.7417 (tm-30) REVERT: H 184 ASN cc_start: 0.7498 (m-40) cc_final: 0.6823 (m-40) REVERT: H 203 LYS cc_start: 0.8496 (mtmt) cc_final: 0.8071 (mtpp) REVERT: I 67 LEU cc_start: 0.8324 (mt) cc_final: 0.8110 (mt) REVERT: I 77 GLU cc_start: 0.9081 (tp30) cc_final: 0.8726 (tp30) REVERT: I 93 LEU cc_start: 0.8902 (mm) cc_final: 0.8689 (mt) REVERT: I 94 GLU cc_start: 0.6968 (tp30) cc_final: 0.6589 (tm-30) REVERT: I 96 ARG cc_start: 0.7987 (mtp85) cc_final: 0.7692 (mtp-110) REVERT: I 122 ILE cc_start: 0.8524 (mm) cc_final: 0.8286 (mt) REVERT: I 123 MET cc_start: 0.6947 (mtp) cc_final: 0.6594 (tmm) REVERT: I 143 SER cc_start: 0.7432 (t) cc_final: 0.7081 (t) REVERT: I 178 GLU cc_start: 0.7558 (pm20) cc_final: 0.7351 (pm20) REVERT: J 18 ASN cc_start: 0.7139 (t0) cc_final: 0.6709 (t0) REVERT: J 49 TYR cc_start: 0.5883 (t80) cc_final: 0.5625 (t80) REVERT: J 64 GLU cc_start: 0.8419 (tp30) cc_final: 0.8208 (tp30) REVERT: J 94 PHE cc_start: 0.7674 (t80) cc_final: 0.7274 (t80) REVERT: J 111 ARG cc_start: 0.8272 (ptp-110) cc_final: 0.7280 (mtt180) REVERT: J 121 ASN cc_start: 0.6772 (p0) cc_final: 0.6149 (m110) REVERT: J 125 LYS cc_start: 0.7505 (tptp) cc_final: 0.6784 (mmtp) REVERT: J 127 TYR cc_start: 0.8115 (m-80) cc_final: 0.7883 (m-80) REVERT: J 147 ASN cc_start: 0.8225 (p0) cc_final: 0.7891 (p0) REVERT: J 155 LYS cc_start: 0.9040 (pttm) cc_final: 0.8671 (pttm) REVERT: K 1 MET cc_start: 0.6283 (mpp) cc_final: 0.5958 (mpp) REVERT: K 4 TYR cc_start: 0.8482 (m-80) cc_final: 0.7985 (m-10) REVERT: K 5 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7089 (tm-30) REVERT: K 23 GLU cc_start: 0.9181 (mt-10) cc_final: 0.8626 (tm-30) REVERT: K 24 ARG cc_start: 0.8765 (mtp-110) cc_final: 0.8468 (ttm110) REVERT: K 40 GLU cc_start: 0.6771 (tt0) cc_final: 0.6428 (tp30) REVERT: K 61 LEU cc_start: 0.7999 (tp) cc_final: 0.7611 (tp) REVERT: K 62 MET cc_start: 0.8222 (mtp) cc_final: 0.7857 (mtp) REVERT: K 73 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8371 (mm-30) REVERT: K 74 LEU cc_start: 0.8380 (tt) cc_final: 0.7844 (tt) REVERT: K 88 MET cc_start: 0.8250 (ptm) cc_final: 0.7909 (ptt) REVERT: K 90 MET cc_start: 0.5368 (mpp) cc_final: 0.4250 (mpp) REVERT: L 25 PHE cc_start: 0.9128 (t80) cc_final: 0.8882 (t80) REVERT: L 36 SER cc_start: 0.8567 (m) cc_final: 0.8152 (p) REVERT: L 49 LEU cc_start: 0.9323 (mt) cc_final: 0.9067 (mt) REVERT: L 105 GLU cc_start: 0.9188 (tm-30) cc_final: 0.8709 (tm-30) REVERT: L 115 MET cc_start: 0.8418 (tpt) cc_final: 0.7632 (mmm) REVERT: L 145 GLU cc_start: 0.7455 (mm-30) cc_final: 0.6780 (mm-30) REVERT: M 30 LYS cc_start: 0.8341 (ttpt) cc_final: 0.8132 (ttmt) REVERT: M 40 LYS cc_start: 0.9248 (tmtt) cc_final: 0.8974 (tptp) REVERT: M 46 GLU cc_start: 0.8256 (tp30) cc_final: 0.7775 (tp30) REVERT: M 89 ASP cc_start: 0.9240 (p0) cc_final: 0.9036 (p0) REVERT: M 112 ASP cc_start: 0.9099 (p0) cc_final: 0.7971 (t0) REVERT: M 113 ARG cc_start: 0.8540 (ttp80) cc_final: 0.8265 (ttp80) REVERT: N 6 TYR cc_start: 0.7924 (t80) cc_final: 0.7092 (t80) REVERT: N 121 ARG cc_start: 0.8255 (tpp80) cc_final: 0.7540 (ttt180) REVERT: N 128 LYS cc_start: 0.7375 (tppp) cc_final: 0.6832 (ttpt) REVERT: O 65 TYR cc_start: 0.8142 (m-80) cc_final: 0.7457 (m-10) REVERT: O 88 MET cc_start: 0.9024 (ptt) cc_final: 0.8652 (pmm) REVERT: P 36 ARG cc_start: 0.7355 (mmt-90) cc_final: 0.6981 (mmt90) REVERT: P 56 LYS cc_start: 0.7927 (ttpp) cc_final: 0.7246 (ttpt) REVERT: P 73 VAL cc_start: 0.8882 (m) cc_final: 0.8582 (m) REVERT: P 104 PHE cc_start: 0.7815 (m-80) cc_final: 0.7473 (m-80) REVERT: P 109 ILE cc_start: 0.8915 (mt) cc_final: 0.8671 (mp) REVERT: Q 23 LEU cc_start: 0.7113 (tp) cc_final: 0.6902 (tp) REVERT: Q 92 VAL cc_start: 0.8402 (t) cc_final: 0.8189 (t) REVERT: R 3 ILE cc_start: 0.8981 (pt) cc_final: 0.8530 (mp) REVERT: R 54 THR cc_start: 0.9224 (p) cc_final: 0.8792 (p) REVERT: R 69 ARG cc_start: 0.8730 (mtt-85) cc_final: 0.8488 (ttm110) REVERT: R 71 GLU cc_start: 0.9016 (tm-30) cc_final: 0.8477 (tp30) REVERT: R 74 MET cc_start: 0.9239 (ttp) cc_final: 0.8642 (ptt) REVERT: R 77 LYS cc_start: 0.9435 (mmmt) cc_final: 0.9228 (tptp) REVERT: R 100 ARG cc_start: 0.6060 (ttm-80) cc_final: 0.5833 (ttm170) REVERT: R 102 LYS cc_start: 0.8769 (tttt) cc_final: 0.8461 (tptm) REVERT: S 5 MET cc_start: 0.8106 (mmm) cc_final: 0.7818 (mmm) REVERT: S 19 TYR cc_start: 0.8528 (m-80) cc_final: 0.8100 (m-80) REVERT: T 47 LYS cc_start: 0.8639 (ttpt) cc_final: 0.8385 (ttpp) REVERT: T 53 ARG cc_start: 0.7857 (ttt-90) cc_final: 0.7537 (ttt180) REVERT: T 56 LEU cc_start: 0.8730 (mm) cc_final: 0.8467 (mm) REVERT: T 78 THR cc_start: 0.8052 (p) cc_final: 0.7498 (m) REVERT: U 15 PRO cc_start: 0.8173 (Cg_endo) cc_final: 0.7858 (Cg_exo) REVERT: U 46 LYS cc_start: 0.7189 (pttp) cc_final: 0.6300 (tptt) REVERT: V 64 ARG cc_start: 0.7617 (ttp-170) cc_final: 0.7065 (ptm-80) REVERT: W 22 TYR cc_start: 0.7651 (p90) cc_final: 0.6449 (p90) REVERT: W 52 ARG cc_start: 0.8352 (mtm-85) cc_final: 0.7941 (mtp180) REVERT: X 10 ILE cc_start: 0.8725 (pt) cc_final: 0.8385 (pt) REVERT: X 64 GLU cc_start: 0.8838 (mp0) cc_final: 0.8455 (mp0) REVERT: X 72 GLU cc_start: 0.7755 (mm-30) cc_final: 0.6856 (tp30) REVERT: Y 9 ARG cc_start: 0.7869 (mmm160) cc_final: 0.7398 (tpp-160) REVERT: Y 11 ILE cc_start: 0.8937 (tp) cc_final: 0.8590 (tp) REVERT: Y 27 MET cc_start: 0.9277 (tpp) cc_final: 0.8942 (tpp) REVERT: Y 50 PHE cc_start: 0.7754 (t80) cc_final: 0.7306 (t80) REVERT: Y 52 GLU cc_start: 0.7602 (tm-30) cc_final: 0.7397 (tm-30) REVERT: Y 69 ASN cc_start: 0.8371 (m110) cc_final: 0.8146 (m-40) REVERT: Z 23 GLU cc_start: 0.8191 (tm-30) cc_final: 0.7778 (tm-30) REVERT: Z 58 LYS cc_start: 0.9065 (ttmm) cc_final: 0.8644 (tttt) REVERT: a 198 LYS cc_start: 0.3541 (mmtt) cc_final: 0.3314 (mmtt) REVERT: 8 99 MET cc_start: 0.2756 (tpp) cc_final: 0.2199 (tpp) REVERT: 8 140 MET cc_start: 0.7766 (mmm) cc_final: 0.7375 (mtp) REVERT: 8 199 TYR cc_start: 0.7514 (t80) cc_final: 0.7131 (t80) REVERT: 8 352 MET cc_start: 0.7778 (OUTLIER) cc_final: 0.7428 (mmt) REVERT: 8 359 MET cc_start: 0.4848 (pmm) cc_final: 0.3865 (pmm) outliers start: 42 outliers final: 14 residues processed: 2172 average time/residue: 1.4769 time to fit residues: 5372.8574 Evaluate side-chains 1669 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 1652 time to evaluate : 6.629 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 212 TRP Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain g residue 9 VAL Chi-restraints excluded: chain i residue 117 THR Chi-restraints excluded: chain m residue 119 LEU Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 78 GLN Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain S residue 30 ILE Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain Z residue 10 PRO Chi-restraints excluded: chain 8 residue 352 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 924 optimal weight: 10.0000 chunk 829 optimal weight: 10.0000 chunk 460 optimal weight: 20.0000 chunk 283 optimal weight: 0.4980 chunk 559 optimal weight: 9.9990 chunk 443 optimal weight: 2.9990 chunk 858 optimal weight: 10.9990 chunk 332 optimal weight: 1.9990 chunk 521 optimal weight: 2.9990 chunk 638 optimal weight: 10.0000 chunk 994 optimal weight: 9.9990 overall best weight: 3.6988 ------------------------------------------------------------------------------- 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 116 GLN c 36 GLN ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 167 ASN c 185 ASN ** d 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 24 ASN d 97 ASN f 47 ASN f 103 ASN g 66 ASN g 119 ASN i 18 ASN i 42 ASN j 58 ASN ** k 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 89 ASN m 13 HIS m 22 GLN n 3 HIS n 18 GLN n 23 ASN o 38 GLN p 6 GLN p 11 GLN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 82 HIS r 89 HIS ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 59 ASN u 65 GLN u 73 ASN v 49 ASN ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 58 ASN z 48 ASN B 3 GLN E 42 HIS F 35 GLN F 37 GLN G 50 ASN H 2 GLN H 18 ASN H 40 GLN H 184 ASN I 40 HIS I 53 GLN I 88 ASN I 130 ASN ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN M 66 GLN ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 4 ASN ** Q 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 58 ASN Q 76 HIS T 39 GLN T 61 GLN ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 79 ASN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN W 51 GLN Y 51 ASN Y 54 GLN Z 55 HIS ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 52 ASN 8 76 HIS 8 98 GLN ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8044 moved from start: 0.2241 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 166266 Z= 0.220 Angle : 0.666 13.276 248337 Z= 0.348 Chirality : 0.038 0.283 31707 Planarity : 0.006 0.076 13619 Dihedral : 22.804 178.075 82229 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 17.84 Ramachandran Plot: Outliers : 0.21 % Allowed : 8.19 % Favored : 91.60 % Rotamer: Outliers : 4.80 % Allowed : 17.37 % Favored : 77.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.59 (0.09), residues: 6301 helix: -1.93 (0.10), residues: 1944 sheet: -2.19 (0.14), residues: 1019 loop : -2.76 (0.09), residues: 3338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP G 95 HIS 0.011 0.001 HIS J 82 PHE 0.026 0.002 PHE K 8 TYR 0.019 0.002 TYR o 99 ARG 0.012 0.001 ARG C 43 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2072 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 1821 time to evaluate : 6.683 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 99 GLU cc_start: 0.6973 (tt0) cc_final: 0.6656 (mt-10) REVERT: b 160 TYR cc_start: 0.8035 (p90) cc_final: 0.7827 (p90) REVERT: b 193 GLU cc_start: 0.6413 (mt-10) cc_final: 0.6019 (mt-10) REVERT: c 42 ASN cc_start: 0.8314 (m110) cc_final: 0.7943 (t0) REVERT: c 80 TRP cc_start: 0.8693 (m-90) cc_final: 0.8417 (m-90) REVERT: c 118 PHE cc_start: 0.9045 (t80) cc_final: 0.8751 (t80) REVERT: d 6 LYS cc_start: 0.7898 (OUTLIER) cc_final: 0.7532 (mtmm) REVERT: d 35 TYR cc_start: 0.7996 (t80) cc_final: 0.7750 (t80) REVERT: d 74 LYS cc_start: 0.8799 (mtmt) cc_final: 0.8526 (mtmm) REVERT: d 136 GLN cc_start: 0.8876 (tp-100) cc_final: 0.8527 (tp-100) REVERT: d 195 GLN cc_start: 0.8631 (mt0) cc_final: 0.8338 (mm-40) REVERT: e 15 LEU cc_start: 0.9123 (mm) cc_final: 0.8471 (mm) REVERT: e 18 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8230 (pt0) REVERT: e 25 MET cc_start: 0.7463 (mmm) cc_final: 0.7211 (mmm) REVERT: e 60 SER cc_start: 0.9446 (p) cc_final: 0.9161 (p) REVERT: e 79 ARG cc_start: 0.8053 (mmm160) cc_final: 0.7752 (mmm160) REVERT: e 82 TYR cc_start: 0.7947 (t80) cc_final: 0.7376 (t80) REVERT: e 94 ARG cc_start: 0.8619 (mtm-85) cc_final: 0.8324 (mtp180) REVERT: e 95 MET cc_start: 0.6622 (ppp) cc_final: 0.5956 (ppp) REVERT: e 99 PHE cc_start: 0.8956 (t80) cc_final: 0.8553 (t80) REVERT: e 113 PHE cc_start: 0.8421 (t80) cc_final: 0.7856 (t80) REVERT: e 129 MET cc_start: 0.9070 (ptp) cc_final: 0.8667 (ppp) REVERT: e 168 LEU cc_start: 0.9527 (tt) cc_final: 0.9270 (pp) REVERT: e 174 PHE cc_start: 0.7613 (m-10) cc_final: 0.7358 (t80) REVERT: f 74 MET cc_start: 0.9182 (mtm) cc_final: 0.8936 (mtp) REVERT: f 100 ASN cc_start: 0.8767 (p0) cc_final: 0.8522 (p0) REVERT: f 114 HIS cc_start: 0.7403 (t70) cc_final: 0.7109 (t-90) REVERT: f 162 ARG cc_start: 0.8199 (mtm110) cc_final: 0.7948 (mtp-110) REVERT: g 29 PHE cc_start: 0.8782 (t80) cc_final: 0.8568 (t80) REVERT: g 33 GLN cc_start: 0.8787 (mt0) cc_final: 0.8426 (mt0) REVERT: h 17 GLU cc_start: 0.9129 (mm-30) cc_final: 0.8769 (tp30) REVERT: h 34 THR cc_start: 0.7312 (p) cc_final: 0.6304 (p) REVERT: h 52 MET cc_start: 0.1315 (tpp) cc_final: 0.0952 (tpp) REVERT: h 86 MET cc_start: 0.6978 (mmm) cc_final: 0.6361 (mmm) REVERT: i 133 ARG cc_start: 0.8454 (ttm170) cc_final: 0.7868 (ttp-170) REVERT: j 19 ASP cc_start: 0.8247 (t0) cc_final: 0.7835 (t0) REVERT: j 31 GLU cc_start: 0.8047 (tm-30) cc_final: 0.7479 (tm-30) REVERT: j 32 LEU cc_start: 0.8921 (mt) cc_final: 0.8448 (mt) REVERT: j 118 MET cc_start: 0.8426 (ptp) cc_final: 0.8216 (ptp) REVERT: k 4 GLU cc_start: 0.8282 (mm-30) cc_final: 0.8071 (mm-30) REVERT: k 21 CYS cc_start: 0.8549 (t) cc_final: 0.8300 (t) REVERT: k 22 ILE cc_start: 0.8988 (pt) cc_final: 0.8413 (pt) REVERT: k 44 LYS cc_start: 0.8904 (mmmm) cc_final: 0.8331 (mmtt) REVERT: k 51 LYS cc_start: 0.6448 (OUTLIER) cc_final: 0.5828 (pttp) REVERT: k 79 PHE cc_start: 0.8849 (m-80) cc_final: 0.8548 (m-80) REVERT: k 105 ARG cc_start: 0.7267 (tpp80) cc_final: 0.6872 (tpp80) REVERT: k 110 GLU cc_start: 0.8163 (tp30) cc_final: 0.7813 (tp30) REVERT: l 2 ARG cc_start: 0.8822 (mmm160) cc_final: 0.8350 (mmm160) REVERT: l 38 GLN cc_start: 0.7235 (tm-30) cc_final: 0.6945 (tm-30) REVERT: l 42 SER cc_start: 0.9209 (m) cc_final: 0.8905 (p) REVERT: m 33 LEU cc_start: 0.9361 (tp) cc_final: 0.9138 (tp) REVERT: m 47 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8215 (mm-30) REVERT: m 59 ARG cc_start: 0.7879 (ptt90) cc_final: 0.7677 (ptt180) REVERT: m 64 TRP cc_start: 0.8255 (m-90) cc_final: 0.7591 (m-90) REVERT: n 40 LYS cc_start: 0.8318 (mttp) cc_final: 0.8093 (mtmm) REVERT: n 42 LYS cc_start: 0.9231 (mttm) cc_final: 0.8946 (mttm) REVERT: n 46 ARG cc_start: 0.8933 (mtm110) cc_final: 0.8594 (mtm110) REVERT: n 107 ASN cc_start: 0.8521 (t0) cc_final: 0.7875 (t0) REVERT: o 12 THR cc_start: 0.8506 (p) cc_final: 0.8248 (t) REVERT: o 26 LEU cc_start: 0.8726 (tp) cc_final: 0.8001 (tt) REVERT: o 64 TYR cc_start: 0.6730 (t80) cc_final: 0.6188 (t80) REVERT: o 98 GLN cc_start: 0.8282 (tp-100) cc_final: 0.7929 (tp-100) REVERT: o 99 TYR cc_start: 0.8480 (t80) cc_final: 0.8096 (t80) REVERT: p 9 GLN cc_start: 0.8820 (mm110) cc_final: 0.8358 (mm110) REVERT: p 23 ASP cc_start: 0.7147 (m-30) cc_final: 0.6667 (m-30) REVERT: p 43 GLU cc_start: 0.8509 (tm-30) cc_final: 0.7752 (pp20) REVERT: q 27 ARG cc_start: 0.8750 (mtp85) cc_final: 0.8536 (mtp180) REVERT: q 31 TYR cc_start: 0.8485 (t80) cc_final: 0.8268 (t80) REVERT: q 60 TRP cc_start: 0.9079 (m-10) cc_final: 0.8625 (m-10) REVERT: q 101 ASP cc_start: 0.8050 (t0) cc_final: 0.7725 (t0) REVERT: r 13 ARG cc_start: 0.8378 (tmm160) cc_final: 0.8045 (tmm-80) REVERT: r 16 GLU cc_start: 0.7847 (tt0) cc_final: 0.7517 (tp30) REVERT: r 18 GLN cc_start: 0.8114 (pt0) cc_final: 0.7689 (pt0) REVERT: r 21 ARG cc_start: 0.8739 (OUTLIER) cc_final: 0.7947 (mtp180) REVERT: r 37 GLU cc_start: 0.7728 (tt0) cc_final: 0.7479 (tt0) REVERT: r 62 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7577 (tp30) REVERT: r 80 ARG cc_start: 0.9013 (mtm110) cc_final: 0.8369 (mtm180) REVERT: r 85 LYS cc_start: 0.8546 (mttt) cc_final: 0.8221 (mtpt) REVERT: r 93 PHE cc_start: 0.8291 (p90) cc_final: 0.6471 (p90) REVERT: s 1 MET cc_start: 0.8450 (mmm) cc_final: 0.8151 (mmm) REVERT: s 31 GLN cc_start: 0.8976 (tm-30) cc_final: 0.8408 (tm-30) REVERT: s 35 ILE cc_start: 0.9260 (mt) cc_final: 0.8308 (mp) REVERT: s 68 ASP cc_start: 0.9153 (t70) cc_final: 0.8865 (t70) REVERT: t 4 GLU cc_start: 0.8309 (tp30) cc_final: 0.8063 (tp30) REVERT: t 8 LEU cc_start: 0.9477 (mm) cc_final: 0.9072 (mm) REVERT: t 29 THR cc_start: 0.9292 (OUTLIER) cc_final: 0.9079 (p) REVERT: t 36 LYS cc_start: 0.8653 (tptp) cc_final: 0.8114 (tptp) REVERT: t 54 GLU cc_start: 0.7666 (mp0) cc_final: 0.7380 (pm20) REVERT: t 76 ARG cc_start: 0.7650 (tpp80) cc_final: 0.7276 (tpp80) REVERT: v 7 GLU cc_start: 0.8126 (tp30) cc_final: 0.7765 (tp30) REVERT: v 31 TYR cc_start: 0.7855 (p90) cc_final: 0.7614 (p90) REVERT: v 71 LYS cc_start: 0.8617 (mmtm) cc_final: 0.8174 (mmmt) REVERT: v 73 LYS cc_start: 0.8260 (tppt) cc_final: 0.7754 (tppt) REVERT: v 78 GLN cc_start: 0.8197 (mt0) cc_final: 0.7869 (tt0) REVERT: v 80 HIS cc_start: 0.8412 (t-90) cc_final: 0.7644 (t-90) REVERT: w 36 GLN cc_start: 0.8913 (pt0) cc_final: 0.8466 (pt0) REVERT: w 62 LYS cc_start: 0.8533 (mttm) cc_final: 0.8056 (mmtp) REVERT: w 71 LYS cc_start: 0.9156 (ttmt) cc_final: 0.7884 (ptpt) REVERT: w 73 ARG cc_start: 0.7559 (mtp180) cc_final: 0.6466 (mtp180) REVERT: x 10 ARG cc_start: 0.8221 (ttp-110) cc_final: 0.7870 (ttp-170) REVERT: x 16 ASN cc_start: 0.8364 (t0) cc_final: 0.8077 (t0) REVERT: y 26 PHE cc_start: 0.8492 (t80) cc_final: 0.8152 (t80) REVERT: y 44 LYS cc_start: 0.9117 (tttp) cc_final: 0.8780 (mttp) REVERT: y 45 GLN cc_start: 0.8270 (mp10) cc_final: 0.7588 (mp10) REVERT: y 48 ARG cc_start: 0.8632 (mmt90) cc_final: 0.8010 (tpp-160) REVERT: y 52 ARG cc_start: 0.7638 (ttm110) cc_final: 0.6847 (ttm110) REVERT: z 24 LEU cc_start: 0.9339 (tp) cc_final: 0.9039 (tp) REVERT: z 43 ILE cc_start: 0.9181 (mm) cc_final: 0.8956 (pt) REVERT: z 46 MET cc_start: 0.8518 (mtp) cc_final: 0.8089 (mtp) REVERT: C 36 LYS cc_start: 0.5903 (ttmt) cc_final: 0.5247 (ttpt) REVERT: D 26 ASN cc_start: 0.8512 (m-40) cc_final: 0.8017 (m-40) REVERT: D 44 VAL cc_start: 0.8846 (m) cc_final: 0.8586 (m) REVERT: E 34 LYS cc_start: 0.8674 (ptpt) cc_final: 0.8390 (ptmt) REVERT: F 31 PRO cc_start: 0.8157 (Cg_exo) cc_final: 0.7852 (Cg_endo) REVERT: G 15 PHE cc_start: 0.7578 (m-80) cc_final: 0.7359 (m-80) REVERT: G 49 PHE cc_start: 0.8822 (t80) cc_final: 0.8567 (m-80) REVERT: G 68 PHE cc_start: 0.8157 (m-80) cc_final: 0.7886 (m-80) REVERT: G 92 ASN cc_start: 0.8456 (p0) cc_final: 0.7893 (p0) REVERT: G 93 HIS cc_start: 0.7944 (m170) cc_final: 0.7188 (m170) REVERT: G 108 GLN cc_start: 0.8987 (tm-30) cc_final: 0.8576 (pp30) REVERT: G 114 LYS cc_start: 0.9141 (mttm) cc_final: 0.8887 (tptt) REVERT: G 153 MET cc_start: 0.8278 (OUTLIER) cc_final: 0.7863 (ttm) REVERT: G 199 ILE cc_start: 0.7741 (mt) cc_final: 0.7413 (mp) REVERT: H 15 LYS cc_start: 0.8167 (mmtt) cc_final: 0.7290 (mmmm) REVERT: H 31 ASN cc_start: 0.8033 (m-40) cc_final: 0.7435 (t0) REVERT: H 36 PHE cc_start: 0.9197 (t80) cc_final: 0.8931 (t80) REVERT: H 39 ARG cc_start: 0.8440 (ttm-80) cc_final: 0.7836 (mmm-85) REVERT: H 84 GLU cc_start: 0.9439 (mt-10) cc_final: 0.9148 (mt-10) REVERT: H 128 MET cc_start: 0.7100 (mmp) cc_final: 0.6683 (mmt) REVERT: H 131 ARG cc_start: 0.7268 (mpt180) cc_final: 0.7007 (mpt180) REVERT: H 183 TYR cc_start: 0.8292 (t80) cc_final: 0.7943 (t80) REVERT: H 184 ASN cc_start: 0.7052 (m110) cc_final: 0.6758 (t0) REVERT: H 203 LYS cc_start: 0.8722 (mtmt) cc_final: 0.8491 (mtpt) REVERT: I 49 ASP cc_start: 0.8452 (p0) cc_final: 0.7865 (p0) REVERT: I 50 TYR cc_start: 0.8479 (t80) cc_final: 0.8204 (t80) REVERT: I 53 GLN cc_start: 0.8367 (mt0) cc_final: 0.8043 (mt0) REVERT: I 73 ASN cc_start: 0.9309 (m-40) cc_final: 0.8897 (m110) REVERT: I 77 GLU cc_start: 0.9041 (tp30) cc_final: 0.8328 (tp30) REVERT: I 81 LEU cc_start: 0.9483 (mt) cc_final: 0.9018 (mt) REVERT: I 93 LEU cc_start: 0.8923 (mm) cc_final: 0.8618 (mt) REVERT: I 123 MET cc_start: 0.7080 (mtp) cc_final: 0.6783 (ttm) REVERT: J 18 ASN cc_start: 0.7242 (t0) cc_final: 0.6925 (t0) REVERT: J 49 TYR cc_start: 0.5754 (t80) cc_final: 0.5438 (t80) REVERT: J 64 GLU cc_start: 0.8672 (tp30) cc_final: 0.8457 (tp30) REVERT: J 69 ASN cc_start: 0.8445 (OUTLIER) cc_final: 0.8223 (t0) REVERT: J 82 HIS cc_start: 0.8815 (p-80) cc_final: 0.8251 (p90) REVERT: J 125 LYS cc_start: 0.7538 (tptp) cc_final: 0.6776 (mmtp) REVERT: J 127 TYR cc_start: 0.8026 (m-80) cc_final: 0.7702 (m-80) REVERT: J 147 ASN cc_start: 0.8531 (p0) cc_final: 0.8008 (p0) REVERT: J 155 LYS cc_start: 0.8694 (pttm) cc_final: 0.8476 (pttm) REVERT: K 1 MET cc_start: 0.6079 (mpp) cc_final: 0.5804 (mpp) REVERT: K 11 HIS cc_start: 0.8292 (t-90) cc_final: 0.7998 (t-90) REVERT: K 23 GLU cc_start: 0.9022 (mt-10) cc_final: 0.8784 (tm-30) REVERT: K 24 ARG cc_start: 0.8802 (mtp-110) cc_final: 0.8505 (ttm110) REVERT: K 54 LEU cc_start: 0.8294 (pp) cc_final: 0.7936 (pp) REVERT: K 62 MET cc_start: 0.8161 (mtp) cc_final: 0.7803 (mtp) REVERT: K 63 ASN cc_start: 0.7689 (t0) cc_final: 0.7450 (t0) REVERT: K 73 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8570 (mm-30) REVERT: K 88 MET cc_start: 0.8050 (ptm) cc_final: 0.7817 (ptt) REVERT: K 90 MET cc_start: 0.4550 (mpp) cc_final: 0.4065 (mmm) REVERT: L 27 ASN cc_start: 0.9120 (m110) cc_final: 0.8030 (m-40) REVERT: L 36 SER cc_start: 0.8361 (m) cc_final: 0.8012 (p) REVERT: L 115 MET cc_start: 0.8600 (tpt) cc_final: 0.7779 (mmm) REVERT: M 4 ASP cc_start: 0.7821 (t0) cc_final: 0.6853 (p0) REVERT: M 17 GLN cc_start: 0.8692 (mt0) cc_final: 0.8408 (mt0) REVERT: M 21 LYS cc_start: 0.8581 (mtmt) cc_final: 0.8217 (mtmt) REVERT: M 46 GLU cc_start: 0.8081 (tp30) cc_final: 0.7740 (tp30) REVERT: M 89 ASP cc_start: 0.9106 (p0) cc_final: 0.8832 (p0) REVERT: M 113 ARG cc_start: 0.8282 (ttp80) cc_final: 0.7739 (ttp80) REVERT: M 116 ARG cc_start: 0.8281 (mtm-85) cc_final: 0.7942 (mtm-85) REVERT: N 54 VAL cc_start: 0.8303 (m) cc_final: 0.7527 (m) REVERT: N 109 GLN cc_start: 0.8069 (mp10) cc_final: 0.7747 (mp10) REVERT: N 117 LEU cc_start: 0.8782 (mt) cc_final: 0.8543 (mt) REVERT: N 121 ARG cc_start: 0.8035 (tpp80) cc_final: 0.7517 (ttm-80) REVERT: N 128 LYS cc_start: 0.7576 (tppp) cc_final: 0.6968 (ttpt) REVERT: O 40 ILE cc_start: 0.9088 (tp) cc_final: 0.8836 (tp) REVERT: O 65 TYR cc_start: 0.8170 (m-80) cc_final: 0.7701 (m-10) REVERT: O 88 MET cc_start: 0.9100 (ptt) cc_final: 0.8709 (pmm) REVERT: P 36 ARG cc_start: 0.7434 (mmt-90) cc_final: 0.7207 (mmt90) REVERT: P 56 LYS cc_start: 0.7815 (ttpp) cc_final: 0.7214 (ttpt) REVERT: P 104 PHE cc_start: 0.7963 (m-80) cc_final: 0.7462 (m-80) REVERT: Q 92 VAL cc_start: 0.8288 (t) cc_final: 0.8064 (t) REVERT: R 30 LYS cc_start: 0.9354 (pptt) cc_final: 0.9147 (tppt) REVERT: R 71 GLU cc_start: 0.9077 (tm-30) cc_final: 0.8493 (tp30) REVERT: R 75 SER cc_start: 0.8940 (t) cc_final: 0.8192 (p) REVERT: R 77 LYS cc_start: 0.9417 (mmmt) cc_final: 0.9137 (tptp) REVERT: S 19 TYR cc_start: 0.8641 (m-80) cc_final: 0.8329 (m-10) REVERT: S 82 LYS cc_start: 0.8966 (mmmm) cc_final: 0.8723 (mtpt) REVERT: S 89 ARG cc_start: 0.7754 (tpm170) cc_final: 0.5717 (mtt180) REVERT: T 5 GLU cc_start: 0.8501 (pp20) cc_final: 0.7908 (pp20) REVERT: T 9 LYS cc_start: 0.9247 (mtpt) cc_final: 0.8889 (ptpp) REVERT: T 34 GLN cc_start: 0.8819 (tt0) cc_final: 0.8617 (tm-30) REVERT: T 47 LYS cc_start: 0.8642 (ttpt) cc_final: 0.8405 (ttpt) REVERT: T 53 ARG cc_start: 0.7491 (ttt-90) cc_final: 0.7198 (ttt-90) REVERT: T 58 MET cc_start: 0.7337 (ptp) cc_final: 0.6820 (ptp) REVERT: U 46 LYS cc_start: 0.6946 (pttp) cc_final: 0.6481 (tptt) REVERT: V 10 ARG cc_start: 0.8166 (mtp-110) cc_final: 0.7942 (mtp-110) REVERT: V 16 MET cc_start: 0.6562 (ptp) cc_final: 0.6060 (pmm) REVERT: V 20 ILE cc_start: 0.8118 (tt) cc_final: 0.7600 (tt) REVERT: V 68 LYS cc_start: 0.8095 (tttp) cc_final: 0.7674 (mtpp) REVERT: W 21 ASP cc_start: 0.7331 (OUTLIER) cc_final: 0.7062 (m-30) REVERT: W 22 TYR cc_start: 0.7660 (p90) cc_final: 0.6260 (p90) REVERT: W 25 ILE cc_start: 0.9186 (OUTLIER) cc_final: 0.8878 (mm) REVERT: W 37 LYS cc_start: 0.8644 (mttm) cc_final: 0.8141 (mttt) REVERT: W 47 ARG cc_start: 0.7370 (mmt180) cc_final: 0.6853 (mmt180) REVERT: W 52 ARG cc_start: 0.8327 (mtm-85) cc_final: 0.7793 (mtp180) REVERT: W 56 ARG cc_start: 0.8562 (mtp85) cc_final: 0.8254 (mmm160) REVERT: X 72 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7376 (tp30) REVERT: Y 19 HIS cc_start: 0.7422 (t-90) cc_final: 0.7213 (t-90) REVERT: Y 27 MET cc_start: 0.9325 (tpp) cc_final: 0.8907 (tpp) REVERT: Y 50 PHE cc_start: 0.7540 (t80) cc_final: 0.7230 (t80) REVERT: Y 53 MET cc_start: 0.9215 (ppp) cc_final: 0.8944 (ppp) REVERT: 8 71 ASP cc_start: 0.6838 (OUTLIER) cc_final: 0.6596 (p0) REVERT: 8 99 MET cc_start: 0.3361 (tpp) cc_final: 0.2156 (tpp) REVERT: 8 136 ASN cc_start: 0.9155 (m-40) cc_final: 0.8661 (p0) REVERT: 8 140 MET cc_start: 0.7582 (mmm) cc_final: 0.7073 (mtt) REVERT: 8 199 TYR cc_start: 0.7717 (t80) cc_final: 0.7232 (t80) REVERT: 8 242 GLU cc_start: 0.9164 (pt0) cc_final: 0.8511 (pm20) REVERT: 8 359 MET cc_start: 0.4322 (pmm) cc_final: 0.3655 (pmm) REVERT: 7 101 PHE cc_start: 0.8695 (t80) cc_final: 0.8470 (t80) outliers start: 251 outliers final: 159 residues processed: 1927 average time/residue: 1.3929 time to fit residues: 4560.7111 Evaluate side-chains 1799 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1631 time to evaluate : 6.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 48 ILE Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 171 THR Chi-restraints excluded: chain c residue 172 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 22 VAL Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 130 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain m residue 126 ILE Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 21 ARG Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 83 LYS Chi-restraints excluded: chain s residue 92 ARG Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain v residue 11 GLU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain x residue 13 THR Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 48 ASN Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 158 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 63 ILE Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 69 ASN Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain M residue 125 ILE Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 45 THR Chi-restraints excluded: chain P residue 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 76 HIS Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 50 LEU Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 24 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 82 GLU Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 57 VAL Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain W residue 21 ASP Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 32 ILE Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 336 THR Chi-restraints excluded: chain 8 residue 337 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 552 optimal weight: 20.0000 chunk 308 optimal weight: 9.9990 chunk 827 optimal weight: 10.0000 chunk 677 optimal weight: 20.0000 chunk 274 optimal weight: 20.0000 chunk 996 optimal weight: 10.0000 chunk 1076 optimal weight: 50.0000 chunk 887 optimal weight: 20.0000 chunk 987 optimal weight: 10.0000 chunk 339 optimal weight: 5.9990 chunk 799 optimal weight: 10.0000 overall best weight: 9.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 57 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 127 ASN b 196 ASN ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 148 GLN ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN f 21 GLN ** f 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN j 47 HIS k 93 GLN ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN r 18 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 9 HIS ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 65 GLN ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 5 ASN ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 85 GLN ** N 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 64 GLN Q 4 ASN Q 5 GLN Q 28 GLN T 49 HIS ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 79 ASN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN Z 55 HIS ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.3415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.117 166266 Z= 0.422 Angle : 0.813 11.555 248337 Z= 0.413 Chirality : 0.043 0.297 31707 Planarity : 0.006 0.113 13619 Dihedral : 23.282 177.717 82208 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 27.06 Ramachandran Plot: Outliers : 0.21 % Allowed : 10.90 % Favored : 88.89 % Rotamer: Outliers : 7.00 % Allowed : 20.36 % Favored : 72.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.10), residues: 6301 helix: -1.35 (0.11), residues: 1949 sheet: -1.96 (0.14), residues: 1101 loop : -2.58 (0.10), residues: 3251 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP G 103 HIS 0.035 0.002 HIS Q 76 PHE 0.032 0.003 PHE D 18 TYR 0.021 0.003 TYR Y 35 ARG 0.018 0.001 ARG b 132 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2043 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 1677 time to evaluate : 8.465 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: b 193 GLU cc_start: 0.6373 (mt-10) cc_final: 0.6042 (mt-10) REVERT: c 42 ASN cc_start: 0.8468 (m110) cc_final: 0.8142 (t0) REVERT: c 80 TRP cc_start: 0.8892 (m-90) cc_final: 0.8518 (m-90) REVERT: c 141 ARG cc_start: 0.8608 (mtp85) cc_final: 0.7368 (mtp85) REVERT: d 35 TYR cc_start: 0.8079 (t80) cc_final: 0.7648 (t80) REVERT: d 74 LYS cc_start: 0.8952 (mtmt) cc_final: 0.8586 (mtmm) REVERT: d 100 MET cc_start: 0.9044 (OUTLIER) cc_final: 0.8649 (mpp) REVERT: d 136 GLN cc_start: 0.8800 (tp-100) cc_final: 0.8482 (tp-100) REVERT: d 170 ARG cc_start: 0.6829 (tpp-160) cc_final: 0.6235 (ttt180) REVERT: e 65 LEU cc_start: 0.8849 (tp) cc_final: 0.8569 (tp) REVERT: e 82 TYR cc_start: 0.8198 (t80) cc_final: 0.7624 (t80) REVERT: e 95 MET cc_start: 0.6894 (OUTLIER) cc_final: 0.6681 (ttp) REVERT: e 99 PHE cc_start: 0.8947 (t80) cc_final: 0.8645 (t80) REVERT: e 113 PHE cc_start: 0.8524 (t80) cc_final: 0.7848 (t80) REVERT: e 129 MET cc_start: 0.9078 (ptp) cc_final: 0.8626 (ppp) REVERT: e 162 ASP cc_start: 0.8693 (OUTLIER) cc_final: 0.8468 (m-30) REVERT: e 174 PHE cc_start: 0.8100 (m-10) cc_final: 0.7769 (t80) REVERT: f 74 MET cc_start: 0.9111 (mtm) cc_final: 0.8751 (mtp) REVERT: f 100 ASN cc_start: 0.8875 (p0) cc_final: 0.8561 (p0) REVERT: f 114 HIS cc_start: 0.7539 (t70) cc_final: 0.7048 (t-90) REVERT: f 162 ARG cc_start: 0.8288 (mtm110) cc_final: 0.8015 (mtp-110) REVERT: g 25 TYR cc_start: 0.8406 (t80) cc_final: 0.7263 (t80) REVERT: h 6 GLN cc_start: 0.9392 (pp30) cc_final: 0.9164 (pp30) REVERT: h 17 GLU cc_start: 0.9173 (mm-30) cc_final: 0.8758 (tm-30) REVERT: h 86 MET cc_start: 0.6897 (mmm) cc_final: 0.6544 (tpp) REVERT: i 124 MET cc_start: 0.8110 (tpt) cc_final: 0.7822 (mtt) REVERT: i 133 ARG cc_start: 0.8408 (ttm170) cc_final: 0.7811 (ttp-170) REVERT: j 16 TYR cc_start: 0.8273 (m-80) cc_final: 0.7832 (m-80) REVERT: j 31 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7637 (tm-30) REVERT: j 32 LEU cc_start: 0.9067 (mt) cc_final: 0.8549 (mt) REVERT: j 58 ASN cc_start: 0.8778 (t0) cc_final: 0.8498 (t0) REVERT: j 92 MET cc_start: 0.7831 (tpt) cc_final: 0.7547 (tpt) REVERT: j 111 LYS cc_start: 0.8360 (mptt) cc_final: 0.8093 (mmtt) REVERT: k 5 GLN cc_start: 0.8813 (mm-40) cc_final: 0.8607 (mm-40) REVERT: k 22 ILE cc_start: 0.9021 (pt) cc_final: 0.8793 (pt) REVERT: k 51 LYS cc_start: 0.7037 (OUTLIER) cc_final: 0.6649 (pttp) REVERT: k 56 ASP cc_start: 0.8256 (t0) cc_final: 0.7975 (t0) REVERT: k 93 GLN cc_start: 0.7396 (mm110) cc_final: 0.7065 (mp10) REVERT: k 105 ARG cc_start: 0.7229 (tpp80) cc_final: 0.6802 (tpp80) REVERT: k 106 GLU cc_start: 0.8109 (pp20) cc_final: 0.7897 (pp20) REVERT: k 110 GLU cc_start: 0.8273 (tp30) cc_final: 0.7964 (tp30) REVERT: l 69 ARG cc_start: 0.8776 (mmm-85) cc_final: 0.8284 (mmt-90) REVERT: m 47 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8364 (mm-30) REVERT: m 64 TRP cc_start: 0.8487 (m-90) cc_final: 0.8016 (m-10) REVERT: m 97 GLN cc_start: 0.8406 (mt0) cc_final: 0.7775 (mt0) REVERT: n 20 MET cc_start: 0.7420 (ttm) cc_final: 0.6992 (ttp) REVERT: n 40 LYS cc_start: 0.8718 (mttp) cc_final: 0.8468 (mtmm) REVERT: n 46 ARG cc_start: 0.8983 (mtm110) cc_final: 0.8719 (mtm110) REVERT: n 107 ASN cc_start: 0.8721 (t0) cc_final: 0.8420 (t0) REVERT: n 112 TYR cc_start: 0.8126 (OUTLIER) cc_final: 0.7825 (m-80) REVERT: n 114 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7036 (pm20) REVERT: o 39 VAL cc_start: 0.8696 (t) cc_final: 0.8346 (p) REVERT: o 64 TYR cc_start: 0.6727 (t80) cc_final: 0.6179 (t80) REVERT: o 80 GLU cc_start: 0.8830 (pp20) cc_final: 0.8598 (pp20) REVERT: o 104 GLN cc_start: 0.8117 (tp-100) cc_final: 0.7558 (tp-100) REVERT: o 108 ASP cc_start: 0.8650 (m-30) cc_final: 0.8317 (m-30) REVERT: p 23 ASP cc_start: 0.7623 (m-30) cc_final: 0.7129 (m-30) REVERT: p 43 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8166 (pp20) REVERT: q 60 TRP cc_start: 0.9202 (m-10) cc_final: 0.8705 (m-10) REVERT: r 6 GLN cc_start: 0.8071 (mt0) cc_final: 0.7756 (mt0) REVERT: r 13 ARG cc_start: 0.8617 (tmm160) cc_final: 0.7887 (tmm-80) REVERT: r 16 GLU cc_start: 0.8094 (tt0) cc_final: 0.6968 (tp30) REVERT: r 22 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8148 (pp) REVERT: r 62 GLU cc_start: 0.8089 (tm-30) cc_final: 0.7839 (tm-30) REVERT: r 80 ARG cc_start: 0.9086 (mtm110) cc_final: 0.8440 (mtm180) REVERT: r 85 LYS cc_start: 0.8597 (mttt) cc_final: 0.8324 (mtpp) REVERT: r 93 PHE cc_start: 0.8503 (p90) cc_final: 0.8297 (p90) REVERT: s 31 GLN cc_start: 0.9088 (tm-30) cc_final: 0.8588 (tm-30) REVERT: s 35 ILE cc_start: 0.9268 (mt) cc_final: 0.8272 (mp) REVERT: s 68 ASP cc_start: 0.9225 (t70) cc_final: 0.9018 (t70) REVERT: t 8 LEU cc_start: 0.9488 (mm) cc_final: 0.9131 (mm) REVERT: t 29 THR cc_start: 0.9365 (OUTLIER) cc_final: 0.8981 (p) REVERT: t 36 LYS cc_start: 0.8742 (tptp) cc_final: 0.8103 (tptp) REVERT: t 54 GLU cc_start: 0.7714 (mp0) cc_final: 0.7423 (pm20) REVERT: u 24 VAL cc_start: 0.9151 (m) cc_final: 0.8769 (t) REVERT: u 32 LYS cc_start: 0.9065 (mmmt) cc_final: 0.8685 (mmmt) REVERT: v 7 GLU cc_start: 0.8185 (tp30) cc_final: 0.7896 (tp30) REVERT: v 73 LYS cc_start: 0.8207 (OUTLIER) cc_final: 0.7691 (tppt) REVERT: v 80 HIS cc_start: 0.8300 (t-90) cc_final: 0.7539 (t-90) REVERT: v 93 ARG cc_start: 0.6707 (ttm110) cc_final: 0.6292 (ttp80) REVERT: w 7 ARG cc_start: 0.7620 (ptm-80) cc_final: 0.7253 (ptm-80) REVERT: w 36 GLN cc_start: 0.8833 (OUTLIER) cc_final: 0.8023 (pt0) REVERT: w 40 LYS cc_start: 0.8457 (mppt) cc_final: 0.7881 (mptt) REVERT: w 62 LYS cc_start: 0.8598 (mttm) cc_final: 0.8328 (mmtp) REVERT: w 66 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7210 (tm-30) REVERT: x 16 ASN cc_start: 0.8381 (t0) cc_final: 0.8113 (t0) REVERT: x 53 LYS cc_start: 0.8382 (ttpp) cc_final: 0.8104 (tmmt) REVERT: y 29 ARG cc_start: 0.8749 (tpt-90) cc_final: 0.8163 (tpt-90) REVERT: y 43 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.8879 (tt) REVERT: y 48 ARG cc_start: 0.8666 (mmt90) cc_final: 0.7948 (tpp-160) REVERT: y 52 ARG cc_start: 0.7722 (ttm110) cc_final: 0.6930 (ttm110) REVERT: z 24 LEU cc_start: 0.9316 (tp) cc_final: 0.8938 (tp) REVERT: B 47 TYR cc_start: 0.7797 (m-80) cc_final: 0.7269 (m-80) REVERT: C 36 LYS cc_start: 0.5829 (ttmt) cc_final: 0.5186 (ttpt) REVERT: D 18 PHE cc_start: 0.8883 (t80) cc_final: 0.8675 (t80) REVERT: E 34 LYS cc_start: 0.8888 (ptpt) cc_final: 0.8669 (ptmt) REVERT: E 61 LEU cc_start: 0.8757 (mt) cc_final: 0.8521 (mt) REVERT: F 30 GLU cc_start: 0.7263 (tp30) cc_final: 0.7016 (tp30) REVERT: F 31 PRO cc_start: 0.8117 (Cg_exo) cc_final: 0.7913 (Cg_endo) REVERT: G 15 PHE cc_start: 0.7734 (m-80) cc_final: 0.7265 (m-80) REVERT: G 26 MET cc_start: 0.7512 (mmm) cc_final: 0.7261 (mmm) REVERT: G 68 PHE cc_start: 0.8203 (m-80) cc_final: 0.7940 (m-80) REVERT: G 92 ASN cc_start: 0.8435 (p0) cc_final: 0.7687 (p0) REVERT: G 93 HIS cc_start: 0.7989 (m170) cc_final: 0.7304 (m90) REVERT: G 108 GLN cc_start: 0.9097 (tm-30) cc_final: 0.8669 (pp30) REVERT: G 114 LYS cc_start: 0.9147 (mttm) cc_final: 0.8838 (tppt) REVERT: G 153 MET cc_start: 0.8562 (OUTLIER) cc_final: 0.8005 (ttm) REVERT: H 25 THR cc_start: 0.9112 (OUTLIER) cc_final: 0.8869 (m) REVERT: H 39 ARG cc_start: 0.8533 (ttm170) cc_final: 0.8021 (mmm-85) REVERT: H 41 TYR cc_start: 0.7298 (t80) cc_final: 0.7073 (t80) REVERT: H 57 GLU cc_start: 0.8231 (pm20) cc_final: 0.7998 (pm20) REVERT: H 84 GLU cc_start: 0.9503 (mt-10) cc_final: 0.9216 (mt-10) REVERT: H 128 MET cc_start: 0.7132 (mmp) cc_final: 0.6869 (mmt) REVERT: H 184 ASN cc_start: 0.6596 (m110) cc_final: 0.6279 (t0) REVERT: I 49 ASP cc_start: 0.8351 (p0) cc_final: 0.7945 (p0) REVERT: I 50 TYR cc_start: 0.8375 (t80) cc_final: 0.8055 (t80) REVERT: I 62 ARG cc_start: 0.8014 (mpt-90) cc_final: 0.7737 (mtt180) REVERT: I 67 LEU cc_start: 0.8174 (OUTLIER) cc_final: 0.7908 (tp) REVERT: I 73 ASN cc_start: 0.9354 (m-40) cc_final: 0.8925 (m110) REVERT: I 77 GLU cc_start: 0.9054 (tp30) cc_final: 0.8512 (tp30) REVERT: I 93 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8772 (mt) REVERT: I 122 ILE cc_start: 0.8519 (mt) cc_final: 0.8197 (mt) REVERT: J 18 ASN cc_start: 0.7237 (t0) cc_final: 0.6856 (t0) REVERT: J 72 ASN cc_start: 0.8454 (p0) cc_final: 0.8224 (p0) REVERT: J 82 HIS cc_start: 0.8880 (p-80) cc_final: 0.8409 (p90) REVERT: J 85 LYS cc_start: 0.8478 (OUTLIER) cc_final: 0.8250 (mmtt) REVERT: J 94 PHE cc_start: 0.7560 (t80) cc_final: 0.7345 (t80) REVERT: J 111 ARG cc_start: 0.8175 (ptp-110) cc_final: 0.6959 (mtm-85) REVERT: J 125 LYS cc_start: 0.7648 (tptp) cc_final: 0.7174 (mmtp) REVERT: J 127 TYR cc_start: 0.8015 (m-80) cc_final: 0.7787 (m-80) REVERT: J 147 ASN cc_start: 0.8588 (p0) cc_final: 0.8180 (p0) REVERT: K 1 MET cc_start: 0.5743 (mpp) cc_final: 0.5425 (mpp) REVERT: K 23 GLU cc_start: 0.8882 (mt-10) cc_final: 0.8602 (tm-30) REVERT: K 24 ARG cc_start: 0.8899 (mtp-110) cc_final: 0.8508 (ttm110) REVERT: K 54 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8256 (pp) REVERT: K 62 MET cc_start: 0.8220 (mtp) cc_final: 0.7650 (mtp) REVERT: K 70 VAL cc_start: 0.8851 (OUTLIER) cc_final: 0.8562 (p) REVERT: K 73 GLU cc_start: 0.8896 (mt-10) cc_final: 0.8604 (mm-30) REVERT: L 27 ASN cc_start: 0.8942 (m110) cc_final: 0.7958 (m-40) REVERT: L 141 HIS cc_start: 0.7088 (m170) cc_final: 0.6881 (m170) REVERT: M 13 ILE cc_start: 0.8715 (mt) cc_final: 0.8392 (mt) REVERT: M 126 CYS cc_start: 0.8302 (p) cc_final: 0.8025 (m) REVERT: N 27 ILE cc_start: 0.8840 (mp) cc_final: 0.8612 (mm) REVERT: N 45 MET cc_start: 0.9138 (ppp) cc_final: 0.8905 (ppp) REVERT: N 53 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8267 (pp) REVERT: N 112 ARG cc_start: 0.7786 (ptm-80) cc_final: 0.5418 (ptm-80) REVERT: N 121 ARG cc_start: 0.8051 (tpp80) cc_final: 0.7356 (ttm-80) REVERT: N 128 LYS cc_start: 0.7683 (tppp) cc_final: 0.7093 (ttpt) REVERT: O 37 ARG cc_start: 0.7725 (tpp-160) cc_final: 0.7398 (tpt170) REVERT: O 49 PHE cc_start: 0.7714 (m-80) cc_final: 0.7457 (m-80) REVERT: O 65 TYR cc_start: 0.8283 (m-80) cc_final: 0.8054 (m-10) REVERT: O 88 MET cc_start: 0.9141 (ptt) cc_final: 0.8760 (pmm) REVERT: P 104 PHE cc_start: 0.8067 (m-80) cc_final: 0.7496 (m-80) REVERT: R 30 LYS cc_start: 0.9303 (pptt) cc_final: 0.9082 (tppt) REVERT: R 71 GLU cc_start: 0.9100 (tm-30) cc_final: 0.8721 (tp30) REVERT: R 75 SER cc_start: 0.8854 (t) cc_final: 0.8096 (p) REVERT: S 19 TYR cc_start: 0.8543 (m-80) cc_final: 0.8295 (m-10) REVERT: S 89 ARG cc_start: 0.7355 (tpm170) cc_final: 0.5739 (mtt-85) REVERT: T 5 GLU cc_start: 0.8658 (pp20) cc_final: 0.8439 (pp20) REVERT: T 9 LYS cc_start: 0.9182 (mtpt) cc_final: 0.8896 (mtmm) REVERT: T 53 ARG cc_start: 0.7541 (ttt-90) cc_final: 0.6944 (ttt-90) REVERT: T 57 ARG cc_start: 0.9128 (tpp80) cc_final: 0.8925 (tpt170) REVERT: T 88 ARG cc_start: 0.5084 (OUTLIER) cc_final: 0.4133 (mmp80) REVERT: U 18 GLN cc_start: 0.9071 (tt0) cc_final: 0.8721 (tt0) REVERT: U 35 ARG cc_start: 0.8795 (ptt90) cc_final: 0.8588 (ptt90) REVERT: U 38 PHE cc_start: 0.6348 (p90) cc_final: 0.6060 (p90) REVERT: U 46 LYS cc_start: 0.7292 (pttp) cc_final: 0.6613 (tptt) REVERT: U 48 GLU cc_start: 0.6604 (tm-30) cc_final: 0.6057 (tm-30) REVERT: V 16 MET cc_start: 0.6921 (ptp) cc_final: 0.6221 (pmm) REVERT: V 20 ILE cc_start: 0.7758 (tt) cc_final: 0.7482 (tp) REVERT: V 61 ARG cc_start: 0.7741 (ptt-90) cc_final: 0.7541 (ptt-90) REVERT: V 68 LYS cc_start: 0.8160 (tttp) cc_final: 0.7747 (ttmm) REVERT: V 71 SER cc_start: 0.8545 (OUTLIER) cc_final: 0.7977 (t) REVERT: W 47 ARG cc_start: 0.7163 (mmt180) cc_final: 0.6684 (mmt180) REVERT: W 56 ARG cc_start: 0.8761 (mtp85) cc_final: 0.8218 (tpt-90) REVERT: W 63 TYR cc_start: 0.7997 (t80) cc_final: 0.7624 (t80) REVERT: X 72 GLU cc_start: 0.8455 (mm-30) cc_final: 0.7507 (tp30) REVERT: Y 11 ILE cc_start: 0.8764 (tp) cc_final: 0.8378 (mp) REVERT: Y 14 GLU cc_start: 0.7667 (mp0) cc_final: 0.7366 (mp0) REVERT: Y 27 MET cc_start: 0.9326 (tpp) cc_final: 0.8898 (tpp) REVERT: 8 99 MET cc_start: 0.3782 (tpp) cc_final: 0.2333 (tpp) REVERT: 8 136 ASN cc_start: 0.9088 (m-40) cc_final: 0.8569 (p0) REVERT: 8 140 MET cc_start: 0.7867 (mmm) cc_final: 0.7383 (mtp) REVERT: 8 242 GLU cc_start: 0.9241 (pt0) cc_final: 0.8516 (pm20) REVERT: 7 101 PHE cc_start: 0.8911 (t80) cc_final: 0.8518 (t80) outliers start: 366 outliers final: 245 residues processed: 1851 average time/residue: 1.4452 time to fit residues: 4597.9816 Evaluate side-chains 1833 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1566 time to evaluate : 6.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 103 ILE Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 196 ASN Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 98 VAL Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 151 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 162 ASP Chi-restraints excluded: chain e residue 163 GLU Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 51 LYS Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 6 LEU Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 90 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain m residue 129 THR Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 79 LEU Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain o residue 91 SER Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 21 ARG Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 98 ILE Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 29 VAL Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 64 ILE Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 38 LEU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain H residue 25 THR Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 195 ILE Chi-restraints excluded: chain H residue 205 GLU Chi-restraints excluded: chain H residue 206 ILE Chi-restraints excluded: chain I residue 63 ILE Chi-restraints excluded: chain I residue 67 LEU Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 79 THR Chi-restraints excluded: chain J residue 85 LYS Chi-restraints excluded: chain J residue 104 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 84 VAL Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 65 PHE Chi-restraints excluded: chain M residue 74 ILE Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 53 LEU Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE 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 96 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain Z residue 66 ARG Chi-restraints excluded: chain a residue 165 ASN Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 337 ASP Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 984 optimal weight: 7.9990 chunk 748 optimal weight: 10.0000 chunk 516 optimal weight: 20.0000 chunk 110 optimal weight: 50.0000 chunk 475 optimal weight: 9.9990 chunk 668 optimal weight: 10.0000 chunk 999 optimal weight: 10.0000 chunk 1058 optimal weight: 9.9990 chunk 522 optimal weight: 2.9990 chunk 947 optimal weight: 40.0000 chunk 285 optimal weight: 3.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- 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 199 HIS ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 148 GLN c 167 ASN ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN f 29 ASN ** f 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 20 ASN ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN i 18 ASN o 38 GLN o 43 ASN ** q 19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 36 GLN ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 53 GLN ** v 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 GLN ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 GLN ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 4 GLN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 79 ASN ** V 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 50 ASN ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 12 GLN ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 274 ASN 8 320 HIS ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8144 moved from start: 0.3921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.096 166266 Z= 0.326 Angle : 0.710 17.042 248337 Z= 0.364 Chirality : 0.040 0.352 31707 Planarity : 0.006 0.081 13619 Dihedral : 23.440 178.619 82205 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 23.75 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.79 % Favored : 90.10 % Rotamer: Outliers : 7.58 % Allowed : 22.43 % Favored : 70.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.10), residues: 6301 helix: -1.00 (0.11), residues: 1953 sheet: -1.81 (0.15), residues: 1093 loop : -2.44 (0.10), residues: 3255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP m 64 HIS 0.013 0.001 HIS G 38 PHE 0.030 0.002 PHE H 36 TYR 0.034 0.002 TYR T 77 ARG 0.031 0.001 ARG L 142 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2048 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 1652 time to evaluate : 6.687 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 160 TYR cc_start: 0.7998 (p90) cc_final: 0.7761 (p90) REVERT: c 7 LYS cc_start: 0.8697 (ttmm) cc_final: 0.8497 (mttt) REVERT: d 6 LYS cc_start: 0.7622 (OUTLIER) cc_final: 0.7349 (mtmm) REVERT: d 74 LYS cc_start: 0.8956 (mtmt) cc_final: 0.8643 (mtmm) REVERT: d 136 GLN cc_start: 0.8818 (tp-100) cc_final: 0.8539 (tp-100) REVERT: d 195 GLN cc_start: 0.8622 (mt0) cc_final: 0.8354 (mm-40) REVERT: e 25 MET cc_start: 0.7355 (mmm) cc_final: 0.7042 (mmm) REVERT: e 65 LEU cc_start: 0.8810 (tp) cc_final: 0.8504 (tp) REVERT: e 82 TYR cc_start: 0.8049 (t80) cc_final: 0.7470 (t80) REVERT: e 99 PHE cc_start: 0.8923 (t80) cc_final: 0.8602 (t80) REVERT: e 113 PHE cc_start: 0.8496 (t80) cc_final: 0.7845 (t80) REVERT: e 129 MET cc_start: 0.9104 (ptp) cc_final: 0.8657 (ppp) REVERT: e 174 PHE cc_start: 0.8090 (m-10) cc_final: 0.7700 (t80) REVERT: f 59 ASP cc_start: 0.8813 (t0) cc_final: 0.8593 (t0) REVERT: f 100 ASN cc_start: 0.8907 (p0) cc_final: 0.8543 (p0) REVERT: f 114 HIS cc_start: 0.7575 (t70) cc_final: 0.7059 (t-90) REVERT: f 162 ARG cc_start: 0.8369 (mtm110) cc_final: 0.8084 (mtp-110) REVERT: h 17 GLU cc_start: 0.9159 (mm-30) cc_final: 0.8644 (tp30) REVERT: h 86 MET cc_start: 0.6908 (mmm) cc_final: 0.6242 (mmm) REVERT: i 133 ARG cc_start: 0.8335 (ttm170) cc_final: 0.7666 (ttp-170) REVERT: j 16 TYR cc_start: 0.8196 (m-80) cc_final: 0.7850 (m-80) REVERT: j 31 GLU cc_start: 0.8276 (tm-30) cc_final: 0.7543 (tm-30) REVERT: j 32 LEU cc_start: 0.9062 (mt) cc_final: 0.8449 (mt) REVERT: j 58 ASN cc_start: 0.8863 (t0) cc_final: 0.8256 (t0) REVERT: k 6 THR cc_start: 0.8943 (m) cc_final: 0.8731 (m) REVERT: k 45 GLU cc_start: 0.7349 (tm-30) cc_final: 0.7000 (tm-30) REVERT: k 56 ASP cc_start: 0.8355 (t0) cc_final: 0.8014 (t0) REVERT: k 105 ARG cc_start: 0.7230 (tpp80) cc_final: 0.6872 (tpp80) REVERT: k 110 GLU cc_start: 0.8256 (tp30) cc_final: 0.7952 (tp30) REVERT: l 38 GLN cc_start: 0.8887 (tp40) cc_final: 0.8561 (tp40) REVERT: l 48 ARG cc_start: 0.8253 (mtm-85) cc_final: 0.7737 (mtm-85) REVERT: l 69 ARG cc_start: 0.8754 (mmm-85) cc_final: 0.8450 (mmt-90) REVERT: m 1 MET cc_start: 0.8373 (tpp) cc_final: 0.8126 (tpp) REVERT: m 64 TRP cc_start: 0.8296 (m-90) cc_final: 0.7951 (m-10) REVERT: m 97 GLN cc_start: 0.8526 (mt0) cc_final: 0.7906 (mt0) REVERT: n 46 ARG cc_start: 0.8999 (mtm110) cc_final: 0.8696 (mtm110) REVERT: n 99 LYS cc_start: 0.8584 (OUTLIER) cc_final: 0.7992 (mtmm) REVERT: n 107 ASN cc_start: 0.8572 (t0) cc_final: 0.8320 (t0) REVERT: n 112 TYR cc_start: 0.8173 (OUTLIER) cc_final: 0.7850 (m-80) REVERT: n 114 GLU cc_start: 0.8264 (OUTLIER) cc_final: 0.7055 (pm20) REVERT: o 39 VAL cc_start: 0.8758 (OUTLIER) cc_final: 0.8506 (p) REVERT: o 64 TYR cc_start: 0.6478 (t80) cc_final: 0.6233 (t80) REVERT: o 85 LYS cc_start: 0.8513 (tptp) cc_final: 0.8101 (tptp) REVERT: o 89 ASP cc_start: 0.9271 (t0) cc_final: 0.9064 (m-30) REVERT: o 104 GLN cc_start: 0.8071 (tp-100) cc_final: 0.7761 (tp-100) REVERT: p 23 ASP cc_start: 0.7575 (m-30) cc_final: 0.7061 (m-30) REVERT: p 43 GLU cc_start: 0.8537 (OUTLIER) cc_final: 0.8075 (pp20) REVERT: q 60 TRP cc_start: 0.8957 (m-10) cc_final: 0.8592 (m-10) REVERT: r 16 GLU cc_start: 0.7939 (tt0) cc_final: 0.6631 (tp30) REVERT: r 21 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.8177 (ttm170) REVERT: r 22 LEU cc_start: 0.8398 (OUTLIER) cc_final: 0.8121 (pp) REVERT: r 62 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7678 (tm-30) REVERT: r 85 LYS cc_start: 0.8641 (mttt) cc_final: 0.8198 (mtpt) REVERT: r 93 PHE cc_start: 0.8474 (p90) cc_final: 0.7383 (p90) REVERT: t 5 GLU cc_start: 0.8567 (OUTLIER) cc_final: 0.8025 (pm20) REVERT: t 8 LEU cc_start: 0.9408 (mm) cc_final: 0.9165 (mm) REVERT: t 29 THR cc_start: 0.9340 (OUTLIER) cc_final: 0.8981 (p) REVERT: t 36 LYS cc_start: 0.8767 (tptp) cc_final: 0.8124 (tptp) REVERT: t 54 GLU cc_start: 0.7762 (mp0) cc_final: 0.7508 (pm20) REVERT: v 31 TYR cc_start: 0.8124 (p90) cc_final: 0.7751 (p90) REVERT: v 46 LYS cc_start: 0.9548 (mmtp) cc_final: 0.9239 (mmmt) REVERT: v 78 GLN cc_start: 0.8172 (OUTLIER) cc_final: 0.7901 (tt0) REVERT: v 80 HIS cc_start: 0.8173 (t-90) cc_final: 0.6840 (t-90) REVERT: v 83 LYS cc_start: 0.8429 (mttt) cc_final: 0.8214 (mttp) REVERT: w 21 ARG cc_start: 0.9145 (tpp80) cc_final: 0.8199 (tpp80) REVERT: w 36 GLN cc_start: 0.8820 (pt0) cc_final: 0.7988 (pt0) REVERT: w 40 LYS cc_start: 0.8345 (mppt) cc_final: 0.7820 (mptt) REVERT: w 62 LYS cc_start: 0.8482 (mttm) cc_final: 0.8112 (mmtp) REVERT: w 66 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7317 (tp30) REVERT: x 10 ARG cc_start: 0.8278 (ttp-110) cc_final: 0.8063 (ttp80) REVERT: x 16 ASN cc_start: 0.8321 (t0) cc_final: 0.8090 (t0) REVERT: y 29 ARG cc_start: 0.8841 (tpt-90) cc_final: 0.8559 (tpt-90) REVERT: y 43 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.9058 (tt) REVERT: y 52 ARG cc_start: 0.7701 (ttm110) cc_final: 0.7265 (ttm110) REVERT: z 24 LEU cc_start: 0.9257 (tp) cc_final: 0.8927 (tp) REVERT: z 53 MET cc_start: 0.8650 (ptm) cc_final: 0.8446 (ptp) REVERT: C 7 LYS cc_start: 0.5528 (mtmt) cc_final: 0.5017 (mtmt) REVERT: C 36 LYS cc_start: 0.5862 (ttmt) cc_final: 0.4848 (pttt) REVERT: C 45 HIS cc_start: 0.6760 (OUTLIER) cc_final: 0.6480 (t-170) REVERT: D 18 PHE cc_start: 0.8906 (t80) cc_final: 0.8682 (t80) REVERT: E 34 LYS cc_start: 0.8751 (ptpt) cc_final: 0.8545 (ptmt) REVERT: E 48 MET cc_start: 0.7326 (mtt) cc_final: 0.6999 (mtt) REVERT: E 61 LEU cc_start: 0.8708 (mt) cc_final: 0.8428 (mt) REVERT: F 30 GLU cc_start: 0.7424 (tp30) cc_final: 0.7206 (tp30) REVERT: F 31 PRO cc_start: 0.7981 (Cg_exo) cc_final: 0.7742 (Cg_endo) REVERT: G 15 PHE cc_start: 0.7821 (m-80) cc_final: 0.7342 (m-80) REVERT: G 26 MET cc_start: 0.6807 (mmm) cc_final: 0.6315 (mmm) REVERT: G 29 PHE cc_start: 0.7449 (m-80) cc_final: 0.7210 (m-80) REVERT: G 43 GLU cc_start: 0.9155 (mp0) cc_final: 0.8827 (mp0) REVERT: G 55 GLU cc_start: 0.9073 (tt0) cc_final: 0.8871 (tt0) REVERT: G 68 PHE cc_start: 0.8262 (m-80) cc_final: 0.8038 (m-80) REVERT: G 92 ASN cc_start: 0.8366 (p0) cc_final: 0.7573 (p0) REVERT: G 93 HIS cc_start: 0.8040 (m170) cc_final: 0.7327 (m90) REVERT: G 108 GLN cc_start: 0.9110 (tm-30) cc_final: 0.8833 (pp30) REVERT: G 109 SER cc_start: 0.9028 (m) cc_final: 0.8710 (p) REVERT: G 114 LYS cc_start: 0.9123 (mttm) cc_final: 0.8610 (tppt) REVERT: G 139 GLU cc_start: 0.8915 (tp30) cc_final: 0.8695 (tp30) REVERT: G 153 MET cc_start: 0.8637 (OUTLIER) cc_final: 0.8317 (ttp) REVERT: G 163 ILE cc_start: 0.8053 (OUTLIER) cc_final: 0.7722 (tp) REVERT: G 222 GLU cc_start: 0.9050 (tm-30) cc_final: 0.8484 (tm-30) REVERT: H 15 LYS cc_start: 0.8453 (mmtt) cc_final: 0.7614 (mmmm) REVERT: H 31 ASN cc_start: 0.6821 (t0) cc_final: 0.6371 (t0) REVERT: H 39 ARG cc_start: 0.8585 (ttm170) cc_final: 0.8074 (mmm-85) REVERT: H 57 GLU cc_start: 0.8175 (pm20) cc_final: 0.7950 (pm20) REVERT: H 84 GLU cc_start: 0.9464 (mt-10) cc_final: 0.9088 (mt-10) REVERT: H 128 MET cc_start: 0.7353 (mmp) cc_final: 0.6947 (mmt) REVERT: H 152 VAL cc_start: 0.8584 (m) cc_final: 0.8308 (m) REVERT: H 184 ASN cc_start: 0.6470 (m110) cc_final: 0.6180 (m110) REVERT: H 203 LYS cc_start: 0.8720 (mtmt) cc_final: 0.8446 (mtpt) REVERT: I 49 ASP cc_start: 0.8325 (p0) cc_final: 0.7989 (p0) REVERT: I 67 LEU cc_start: 0.8177 (mt) cc_final: 0.7795 (tp) REVERT: I 73 ASN cc_start: 0.9330 (m-40) cc_final: 0.8951 (m110) REVERT: I 77 GLU cc_start: 0.9049 (tp30) cc_final: 0.8621 (tp30) REVERT: I 93 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8730 (mt) REVERT: I 153 ARG cc_start: 0.7670 (ttp-170) cc_final: 0.6734 (mmp-170) REVERT: J 18 ASN cc_start: 0.7280 (t0) cc_final: 0.6846 (t0) REVERT: J 22 LYS cc_start: 0.6992 (tptp) cc_final: 0.6378 (tptt) REVERT: J 111 ARG cc_start: 0.8063 (ptp-110) cc_final: 0.6784 (mtm-85) REVERT: J 125 LYS cc_start: 0.7604 (tptp) cc_final: 0.7216 (mmtp) REVERT: J 127 TYR cc_start: 0.8015 (m-80) cc_final: 0.7762 (m-80) REVERT: J 144 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8289 (mm-30) REVERT: J 147 ASN cc_start: 0.8312 (p0) cc_final: 0.8104 (p0) REVERT: J 151 MET cc_start: 0.8068 (mmp) cc_final: 0.7699 (mmp) REVERT: J 155 LYS cc_start: 0.8758 (pttt) cc_final: 0.8292 (pmtt) REVERT: K 1 MET cc_start: 0.6077 (mpp) cc_final: 0.5559 (mpp) REVERT: K 2 ARG cc_start: 0.8361 (mtt180) cc_final: 0.7918 (mtt-85) REVERT: K 23 GLU cc_start: 0.8857 (mt-10) cc_final: 0.8598 (tm-30) REVERT: K 24 ARG cc_start: 0.8867 (mtp-110) cc_final: 0.8571 (ttm110) REVERT: K 54 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.8137 (pp) REVERT: K 62 MET cc_start: 0.8282 (mtp) cc_final: 0.7773 (mtm) REVERT: K 70 VAL cc_start: 0.8902 (OUTLIER) cc_final: 0.8654 (p) REVERT: K 73 GLU cc_start: 0.8888 (mt-10) cc_final: 0.8559 (mm-30) REVERT: K 90 MET cc_start: 0.5608 (mpp) cc_final: 0.5315 (mpp) REVERT: L 27 ASN cc_start: 0.8934 (m110) cc_final: 0.7940 (m-40) REVERT: L 66 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.8263 (pm20) REVERT: L 100 MET cc_start: 0.9102 (tpp) cc_final: 0.8900 (tpp) REVERT: L 115 MET cc_start: 0.8994 (tpt) cc_final: 0.8476 (ttm) REVERT: L 138 GLU cc_start: 0.8482 (pt0) cc_final: 0.8255 (pp20) REVERT: L 147 ASN cc_start: 0.6315 (OUTLIER) cc_final: 0.5800 (t0) REVERT: M 9 MET cc_start: 0.9054 (ttp) cc_final: 0.8646 (tmm) REVERT: M 13 ILE cc_start: 0.8832 (mt) cc_final: 0.8489 (mt) REVERT: M 89 ASP cc_start: 0.9180 (p0) cc_final: 0.8932 (p0) REVERT: M 110 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7656 (pmm) REVERT: M 126 CYS cc_start: 0.8299 (p) cc_final: 0.7839 (m) REVERT: N 45 MET cc_start: 0.9152 (ppp) cc_final: 0.8814 (ppp) REVERT: N 119 LYS cc_start: 0.7495 (ptpt) cc_final: 0.7045 (pttt) REVERT: N 128 LYS cc_start: 0.7564 (tppp) cc_final: 0.7026 (ttpt) REVERT: O 37 ARG cc_start: 0.7684 (tpp-160) cc_final: 0.7263 (tpt170) REVERT: O 89 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7680 (pmt-80) REVERT: P 52 ARG cc_start: 0.8905 (tpp80) cc_final: 0.7604 (tmt170) REVERT: P 104 PHE cc_start: 0.8030 (m-80) cc_final: 0.7532 (m-80) REVERT: Q 88 ASP cc_start: 0.7029 (t70) cc_final: 0.6752 (t0) REVERT: R 22 TYR cc_start: 0.8200 (t80) cc_final: 0.7701 (t80) REVERT: R 30 LYS cc_start: 0.9300 (pptt) cc_final: 0.9083 (tppt) REVERT: R 65 GLU cc_start: 0.8945 (OUTLIER) cc_final: 0.8700 (tp30) REVERT: R 75 SER cc_start: 0.8802 (t) cc_final: 0.8270 (p) REVERT: S 5 MET cc_start: 0.7149 (mmm) cc_final: 0.6794 (mmm) REVERT: S 19 TYR cc_start: 0.8472 (m-80) cc_final: 0.8237 (m-10) REVERT: S 40 ARG cc_start: 0.6947 (OUTLIER) cc_final: 0.6325 (ptm-80) REVERT: S 89 ARG cc_start: 0.7276 (tpm170) cc_final: 0.5780 (mtt-85) REVERT: T 9 LYS cc_start: 0.9252 (mtpt) cc_final: 0.9052 (mtmt) REVERT: T 25 GLU cc_start: 0.7240 (OUTLIER) cc_final: 0.6938 (pm20) REVERT: T 53 ARG cc_start: 0.7572 (ttt-90) cc_final: 0.7238 (ttm110) REVERT: T 79 GLN cc_start: 0.7983 (pp30) cc_final: 0.7550 (pp30) REVERT: U 16 PHE cc_start: 0.7580 (t80) cc_final: 0.7315 (t80) REVERT: U 35 ARG cc_start: 0.8747 (ptt90) cc_final: 0.8518 (ptt90) REVERT: U 48 GLU cc_start: 0.6677 (tm-30) cc_final: 0.5954 (tm-30) REVERT: V 16 MET cc_start: 0.7042 (ptp) cc_final: 0.6291 (pmm) REVERT: V 61 ARG cc_start: 0.7647 (ptt-90) cc_final: 0.7282 (ptt-90) REVERT: V 68 LYS cc_start: 0.7997 (tttp) cc_final: 0.7617 (ttmm) REVERT: V 71 SER cc_start: 0.8638 (OUTLIER) cc_final: 0.8155 (t) REVERT: W 47 ARG cc_start: 0.7200 (mmt180) cc_final: 0.6605 (mmt180) REVERT: W 56 ARG cc_start: 0.8755 (mtp85) cc_final: 0.8216 (tpt-90) REVERT: X 43 MET cc_start: 0.7815 (mpp) cc_final: 0.7530 (mpp) REVERT: X 72 GLU cc_start: 0.8594 (mm-30) cc_final: 0.7662 (tp30) REVERT: Y 23 ARG cc_start: 0.7667 (mmm160) cc_final: 0.7263 (mmm160) REVERT: Y 26 MET cc_start: 0.7884 (ptm) cc_final: 0.7376 (ptm) REVERT: Y 27 MET cc_start: 0.9367 (tpp) cc_final: 0.9028 (tpp) REVERT: Y 28 ARG cc_start: 0.9221 (mtt90) cc_final: 0.9008 (mtm-85) REVERT: Y 53 MET cc_start: 0.9334 (ppp) cc_final: 0.9066 (ppp) REVERT: Y 67 HIS cc_start: 0.8252 (t-90) cc_final: 0.7864 (t-170) REVERT: 8 99 MET cc_start: 0.3970 (tpp) cc_final: 0.2414 (tpp) REVERT: 8 136 ASN cc_start: 0.9089 (m-40) cc_final: 0.8602 (p0) REVERT: 8 140 MET cc_start: 0.7856 (mmm) cc_final: 0.7365 (mtp) REVERT: 8 152 MET cc_start: 0.7521 (ppp) cc_final: 0.7284 (ppp) REVERT: 7 101 PHE cc_start: 0.8838 (t80) cc_final: 0.8407 (t80) outliers start: 396 outliers final: 267 residues processed: 1843 average time/residue: 1.3854 time to fit residues: 4357.6481 Evaluate side-chains 1847 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 1553 time to evaluate : 6.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 108 PHE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 103 ILE Chi-restraints excluded: chain j residue 124 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 99 LYS Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 113 ILE Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 83 LEU Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain q residue 109 VAL Chi-restraints excluded: chain r residue 21 ARG Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain t residue 5 GLU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 18 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 78 GLN Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 16 LEU Chi-restraints excluded: chain z residue 26 LEU Chi-restraints excluded: chain z residue 28 LEU Chi-restraints excluded: chain B residue 2 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 24 THR Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 122 ASP Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 163 ILE Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 198 VAL Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 195 ILE Chi-restraints excluded: chain H residue 205 GLU Chi-restraints excluded: chain I residue 63 ILE Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 197 HIS Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 77 ASN Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 147 ASN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 59 GLU Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 84 ARG Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE 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 107 THR Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 65 GLU Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 40 ARG Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain U residue 33 ILE Chi-restraints excluded: chain U residue 54 LEU Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 50 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 94 THR Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 337 ASP Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 881 optimal weight: 20.0000 chunk 600 optimal weight: 50.0000 chunk 15 optimal weight: 2.9990 chunk 788 optimal weight: 10.0000 chunk 436 optimal weight: 5.9990 chunk 903 optimal weight: 10.0000 chunk 731 optimal weight: 10.0000 chunk 1 optimal weight: 5.9990 chunk 540 optimal weight: 10.0000 chunk 950 optimal weight: 50.0000 chunk 267 optimal weight: 10.0000 overall best weight: 6.9994 ------------------------------------------------------------------------------- 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** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 148 GLN ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 46 GLN ** f 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN i 18 ASN k 93 GLN ** l 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 97 GLN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN r 6 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 41 ASN ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 72 ASN ** S 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 79 ASN V 50 ASN ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8158 moved from start: 0.4334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 166266 Z= 0.331 Angle : 0.722 13.641 248337 Z= 0.369 Chirality : 0.040 0.360 31707 Planarity : 0.006 0.081 13619 Dihedral : 23.559 179.785 82205 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 26.31 Ramachandran Plot: Outliers : 0.11 % Allowed : 11.01 % Favored : 88.87 % Rotamer: Outliers : 7.90 % Allowed : 23.96 % Favored : 68.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.63 (0.10), residues: 6301 helix: -0.87 (0.11), residues: 1942 sheet: -1.71 (0.15), residues: 1085 loop : -2.33 (0.10), residues: 3274 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP G 103 HIS 0.010 0.002 HIS G 38 PHE 0.026 0.002 PHE e 174 TYR 0.033 0.002 TYR T 77 ARG 0.014 0.001 ARG C 43 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2028 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 1615 time to evaluate : 6.630 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 132 ARG cc_start: 0.8516 (OUTLIER) cc_final: 0.8123 (tmt170) REVERT: b 160 TYR cc_start: 0.7993 (p90) cc_final: 0.7767 (p90) REVERT: c 80 TRP cc_start: 0.8920 (m-90) cc_final: 0.8282 (m-90) REVERT: c 141 ARG cc_start: 0.8688 (mtp85) cc_final: 0.7403 (mtp85) REVERT: d 6 LYS cc_start: 0.7586 (OUTLIER) cc_final: 0.7337 (mtmm) REVERT: d 7 ASP cc_start: 0.8788 (OUTLIER) cc_final: 0.8335 (p0) REVERT: d 74 LYS cc_start: 0.9008 (mtmt) cc_final: 0.8707 (mtmm) REVERT: d 136 GLN cc_start: 0.8843 (tp-100) cc_final: 0.8558 (tp-100) REVERT: d 195 GLN cc_start: 0.8716 (mt0) cc_final: 0.8403 (mm110) REVERT: e 65 LEU cc_start: 0.8754 (tp) cc_final: 0.8462 (tp) REVERT: e 82 TYR cc_start: 0.8298 (t80) cc_final: 0.7787 (t80) REVERT: e 95 MET cc_start: 0.7125 (OUTLIER) cc_final: 0.6680 (ttp) REVERT: e 99 PHE cc_start: 0.8936 (t80) cc_final: 0.8690 (t80) REVERT: e 113 PHE cc_start: 0.8475 (t80) cc_final: 0.7743 (t80) REVERT: e 129 MET cc_start: 0.9152 (ptp) cc_final: 0.8673 (ppp) REVERT: e 133 GLU cc_start: 0.6953 (pm20) cc_final: 0.6719 (pm20) REVERT: f 59 ASP cc_start: 0.8839 (t0) cc_final: 0.8619 (t0) REVERT: f 114 HIS cc_start: 0.7531 (t70) cc_final: 0.6981 (t-90) REVERT: h 17 GLU cc_start: 0.9139 (mm-30) cc_final: 0.8545 (tp30) REVERT: h 86 MET cc_start: 0.7129 (mmm) cc_final: 0.6277 (mmm) REVERT: i 133 ARG cc_start: 0.8358 (ttm170) cc_final: 0.7440 (ttp-110) REVERT: j 1 MET cc_start: 0.6628 (mtt) cc_final: 0.6378 (mtt) REVERT: j 16 TYR cc_start: 0.8175 (m-80) cc_final: 0.7851 (m-80) REVERT: j 31 GLU cc_start: 0.8285 (tm-30) cc_final: 0.7562 (tm-30) REVERT: j 32 LEU cc_start: 0.9117 (mt) cc_final: 0.8533 (mt) REVERT: j 92 MET cc_start: 0.7862 (tpt) cc_final: 0.7553 (tpt) REVERT: k 56 ASP cc_start: 0.8356 (t0) cc_final: 0.8021 (t0) REVERT: k 105 ARG cc_start: 0.7414 (tpp80) cc_final: 0.6933 (tpp80) REVERT: k 110 GLU cc_start: 0.8239 (tp30) cc_final: 0.8023 (tp30) REVERT: l 48 ARG cc_start: 0.8229 (mtm-85) cc_final: 0.7873 (mtm-85) REVERT: m 1 MET cc_start: 0.8417 (tpp) cc_final: 0.8028 (tpp) REVERT: m 47 GLU cc_start: 0.8692 (tp30) cc_final: 0.8379 (tp30) REVERT: m 64 TRP cc_start: 0.8320 (m-90) cc_final: 0.7968 (m-10) REVERT: m 97 GLN cc_start: 0.8508 (mt0) cc_final: 0.7926 (mt0) REVERT: n 46 ARG cc_start: 0.8964 (mtm110) cc_final: 0.8619 (mtm110) REVERT: n 107 ASN cc_start: 0.8592 (t0) cc_final: 0.8373 (t0) REVERT: n 112 TYR cc_start: 0.8245 (OUTLIER) cc_final: 0.7473 (m-10) REVERT: n 114 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7264 (pm20) REVERT: o 21 LEU cc_start: 0.8914 (pp) cc_final: 0.8695 (pp) REVERT: o 61 GLN cc_start: 0.7942 (pp30) cc_final: 0.6363 (pm20) REVERT: o 64 TYR cc_start: 0.6543 (t80) cc_final: 0.6284 (t80) REVERT: o 85 LYS cc_start: 0.8567 (tptp) cc_final: 0.8293 (tptp) REVERT: o 104 GLN cc_start: 0.8138 (tp-100) cc_final: 0.7707 (tp-100) REVERT: p 23 ASP cc_start: 0.7589 (m-30) cc_final: 0.7065 (m-30) REVERT: p 43 GLU cc_start: 0.8587 (OUTLIER) cc_final: 0.8199 (pp20) REVERT: q 60 TRP cc_start: 0.9130 (m-10) cc_final: 0.8613 (m-10) REVERT: r 16 GLU cc_start: 0.8043 (tt0) cc_final: 0.7469 (tp30) REVERT: r 22 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8170 (pp) REVERT: r 34 GLU cc_start: 0.8582 (pm20) cc_final: 0.8235 (tp30) REVERT: r 62 GLU cc_start: 0.8093 (tm-30) cc_final: 0.7696 (tm-30) REVERT: r 85 LYS cc_start: 0.8689 (mttt) cc_final: 0.8268 (mtpt) REVERT: s 1 MET cc_start: 0.8686 (mmm) cc_final: 0.8482 (mmm) REVERT: s 31 GLN cc_start: 0.9132 (tm-30) cc_final: 0.8723 (tm-30) REVERT: t 5 GLU cc_start: 0.8573 (OUTLIER) cc_final: 0.7962 (pm20) REVERT: t 8 LEU cc_start: 0.9516 (mm) cc_final: 0.9253 (mm) REVERT: t 29 THR cc_start: 0.9362 (OUTLIER) cc_final: 0.9001 (p) REVERT: t 54 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.7424 (pm20) REVERT: u 32 LYS cc_start: 0.8691 (mmmt) cc_final: 0.8365 (mmmt) REVERT: v 7 GLU cc_start: 0.8168 (tp30) cc_final: 0.7956 (tp30) REVERT: v 20 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8937 (mp) REVERT: v 31 TYR cc_start: 0.8197 (p90) cc_final: 0.7808 (p90) REVERT: v 46 LYS cc_start: 0.9592 (mmtp) cc_final: 0.9238 (mmmt) REVERT: v 80 HIS cc_start: 0.8166 (t-90) cc_final: 0.7557 (t-90) REVERT: w 25 GLU cc_start: 0.7234 (mt-10) cc_final: 0.6246 (mt-10) REVERT: w 36 GLN cc_start: 0.8732 (OUTLIER) cc_final: 0.7701 (pt0) REVERT: w 62 LYS cc_start: 0.8476 (mttm) cc_final: 0.8137 (mmtp) REVERT: w 66 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.7191 (tm-30) REVERT: x 16 ASN cc_start: 0.8350 (t0) cc_final: 0.8117 (t0) REVERT: y 29 ARG cc_start: 0.8930 (tpt-90) cc_final: 0.8517 (tpt-90) REVERT: y 48 ARG cc_start: 0.8873 (mmt-90) cc_final: 0.8286 (mmt-90) REVERT: y 52 ARG cc_start: 0.7790 (ttm110) cc_final: 0.7341 (ttm110) REVERT: z 24 LEU cc_start: 0.9307 (tp) cc_final: 0.8990 (tp) REVERT: z 53 MET cc_start: 0.8705 (ptm) cc_final: 0.8487 (ptp) REVERT: B 36 LYS cc_start: 0.8455 (OUTLIER) cc_final: 0.8232 (mtpp) REVERT: B 47 TYR cc_start: 0.7852 (m-80) cc_final: 0.7371 (m-80) REVERT: C 45 HIS cc_start: 0.6708 (OUTLIER) cc_final: 0.6398 (t-170) REVERT: E 27 ASN cc_start: 0.8454 (m-40) cc_final: 0.8109 (t0) REVERT: E 34 LYS cc_start: 0.8798 (ptpt) cc_final: 0.8585 (ptmt) REVERT: E 48 MET cc_start: 0.7802 (mtt) cc_final: 0.7309 (mtt) REVERT: E 61 LEU cc_start: 0.8701 (mt) cc_final: 0.8410 (mt) REVERT: F 30 GLU cc_start: 0.7304 (tp30) cc_final: 0.7089 (tp30) REVERT: F 31 PRO cc_start: 0.7972 (Cg_exo) cc_final: 0.7730 (Cg_endo) REVERT: G 15 PHE cc_start: 0.7684 (m-80) cc_final: 0.7187 (m-80) REVERT: G 26 MET cc_start: 0.7126 (mmm) cc_final: 0.6500 (mmm) REVERT: G 41 ASN cc_start: 0.9068 (OUTLIER) cc_final: 0.8204 (m-40) REVERT: G 68 PHE cc_start: 0.8359 (m-80) cc_final: 0.8027 (m-80) REVERT: G 92 ASN cc_start: 0.8452 (p0) cc_final: 0.7654 (p0) REVERT: G 93 HIS cc_start: 0.7651 (m170) cc_final: 0.6969 (m90) REVERT: G 108 GLN cc_start: 0.9029 (tm-30) cc_final: 0.8724 (pp30) REVERT: G 109 SER cc_start: 0.9006 (m) cc_final: 0.8507 (p) REVERT: G 114 LYS cc_start: 0.9154 (mttm) cc_final: 0.8811 (tppt) REVERT: G 153 MET cc_start: 0.8505 (OUTLIER) cc_final: 0.7767 (ttm) REVERT: G 197 PHE cc_start: 0.4770 (m-80) cc_final: 0.4419 (m-80) REVERT: G 222 GLU cc_start: 0.9016 (tm-30) cc_final: 0.8511 (tm-30) REVERT: H 15 LYS cc_start: 0.8479 (mmtt) cc_final: 0.7617 (mmmm) REVERT: H 31 ASN cc_start: 0.6696 (t0) cc_final: 0.6234 (t0) REVERT: H 39 ARG cc_start: 0.8465 (ttm170) cc_final: 0.8009 (mmm-85) REVERT: H 58 ARG cc_start: 0.7517 (mtt90) cc_final: 0.6543 (mtt90) REVERT: H 84 GLU cc_start: 0.9473 (mt-10) cc_final: 0.9158 (mt-10) REVERT: H 104 GLU cc_start: 0.8432 (pp20) cc_final: 0.7884 (pp20) REVERT: H 133 MET cc_start: 0.8918 (ptt) cc_final: 0.8687 (ptt) REVERT: H 152 VAL cc_start: 0.8450 (m) cc_final: 0.8188 (m) REVERT: H 205 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7104 (tp30) REVERT: I 49 ASP cc_start: 0.8325 (p0) cc_final: 0.8015 (p0) REVERT: I 67 LEU cc_start: 0.8039 (mt) cc_final: 0.7681 (tp) REVERT: I 73 ASN cc_start: 0.9340 (m-40) cc_final: 0.9053 (m110) REVERT: I 77 GLU cc_start: 0.9037 (tp30) cc_final: 0.8592 (tp30) REVERT: I 93 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8744 (mt) REVERT: J 18 ASN cc_start: 0.7299 (t0) cc_final: 0.6848 (t0) REVERT: J 22 LYS cc_start: 0.6781 (tptp) cc_final: 0.6236 (tptt) REVERT: J 35 LEU cc_start: 0.8388 (tp) cc_final: 0.8180 (tp) REVERT: J 61 LYS cc_start: 0.8914 (mtpt) cc_final: 0.8696 (mmmt) REVERT: J 72 ASN cc_start: 0.8176 (p0) cc_final: 0.7602 (t0) REVERT: J 92 ARG cc_start: 0.7422 (OUTLIER) cc_final: 0.6969 (mmt180) REVERT: J 111 ARG cc_start: 0.8125 (ptp-110) cc_final: 0.6826 (mtm-85) REVERT: J 125 LYS cc_start: 0.7382 (tptp) cc_final: 0.7080 (mmtp) REVERT: J 147 ASN cc_start: 0.8153 (p0) cc_final: 0.7940 (p0) REVERT: K 1 MET cc_start: 0.6004 (mpp) cc_final: 0.5765 (mpp) REVERT: K 23 GLU cc_start: 0.8878 (mt-10) cc_final: 0.8626 (tm-30) REVERT: K 24 ARG cc_start: 0.8917 (mtp-110) cc_final: 0.8563 (ttm110) REVERT: K 25 TYR cc_start: 0.8488 (m-10) cc_final: 0.8061 (m-80) REVERT: K 54 LEU cc_start: 0.8448 (pp) cc_final: 0.8199 (pp) REVERT: K 62 MET cc_start: 0.8262 (mtp) cc_final: 0.7762 (mtt) REVERT: K 69 GLU cc_start: 0.9115 (tp30) cc_final: 0.8883 (tp30) REVERT: K 70 VAL cc_start: 0.8953 (OUTLIER) cc_final: 0.8669 (p) REVERT: K 73 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8545 (mm-30) REVERT: L 27 ASN cc_start: 0.8892 (m110) cc_final: 0.7982 (m-40) REVERT: L 43 TYR cc_start: 0.8486 (m-80) cc_final: 0.8212 (m-80) REVERT: L 115 MET cc_start: 0.9000 (tpt) cc_final: 0.8651 (ttm) REVERT: M 72 GLU cc_start: 0.8050 (tm-30) cc_final: 0.7770 (tm-30) REVERT: M 89 ASP cc_start: 0.9260 (p0) cc_final: 0.9054 (p0) REVERT: M 110 MET cc_start: 0.8035 (OUTLIER) cc_final: 0.7717 (pmm) REVERT: M 126 CYS cc_start: 0.8424 (p) cc_final: 0.7832 (m) REVERT: N 109 GLN cc_start: 0.8110 (mp10) cc_final: 0.7625 (mp10) REVERT: N 122 ARG cc_start: 0.8403 (tpt-90) cc_final: 0.8066 (ttp80) REVERT: N 128 LYS cc_start: 0.7576 (tppp) cc_final: 0.7055 (ttpt) REVERT: O 37 ARG cc_start: 0.7486 (tpp-160) cc_final: 0.6944 (tpt170) REVERT: O 89 ARG cc_start: 0.8107 (OUTLIER) cc_final: 0.7691 (pmt-80) REVERT: P 104 PHE cc_start: 0.8057 (m-80) cc_final: 0.7522 (m-80) REVERT: Q 4 ASN cc_start: 0.8651 (t0) cc_final: 0.8346 (t0) REVERT: Q 95 HIS cc_start: 0.7703 (OUTLIER) cc_final: 0.7470 (m-70) REVERT: R 75 SER cc_start: 0.8927 (t) cc_final: 0.8346 (p) REVERT: S 19 TYR cc_start: 0.8448 (m-80) cc_final: 0.8207 (m-10) REVERT: S 89 ARG cc_start: 0.7330 (tpm170) cc_final: 0.5934 (mtt-85) REVERT: T 25 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6922 (pm20) REVERT: T 53 ARG cc_start: 0.7726 (ttt-90) cc_final: 0.7011 (ttt-90) REVERT: T 57 ARG cc_start: 0.9077 (tpp80) cc_final: 0.8823 (tpt170) REVERT: T 67 ASP cc_start: 0.8666 (m-30) cc_final: 0.8413 (m-30) REVERT: T 79 GLN cc_start: 0.8004 (pp30) cc_final: 0.7532 (pp30) REVERT: T 88 ARG cc_start: 0.4999 (OUTLIER) cc_final: 0.3326 (mmp80) REVERT: U 28 ARG cc_start: 0.6520 (OUTLIER) cc_final: 0.6162 (ptp-170) REVERT: U 35 ARG cc_start: 0.8802 (ptt90) cc_final: 0.8489 (ptt90) REVERT: U 38 PHE cc_start: 0.6563 (p90) cc_final: 0.6103 (p90) REVERT: U 39 PHE cc_start: 0.7253 (t80) cc_final: 0.7025 (t80) REVERT: U 48 GLU cc_start: 0.6555 (tm-30) cc_final: 0.6350 (tm-30) REVERT: V 16 MET cc_start: 0.6989 (ptp) cc_final: 0.6232 (pmm) REVERT: V 61 ARG cc_start: 0.7641 (ptt-90) cc_final: 0.7230 (ptt-90) REVERT: V 68 LYS cc_start: 0.8000 (tttp) cc_final: 0.7707 (ttmm) REVERT: V 71 SER cc_start: 0.8722 (OUTLIER) cc_final: 0.8260 (t) REVERT: W 47 ARG cc_start: 0.7234 (mmt180) cc_final: 0.6610 (mmt180) REVERT: X 43 MET cc_start: 0.7557 (mpp) cc_final: 0.7178 (mpp) REVERT: X 72 GLU cc_start: 0.8536 (mm-30) cc_final: 0.7557 (tp30) REVERT: Y 27 MET cc_start: 0.9352 (tpp) cc_final: 0.8979 (tpp) REVERT: Y 28 ARG cc_start: 0.9194 (mtt90) cc_final: 0.8418 (mtm180) REVERT: Y 53 MET cc_start: 0.9319 (ppp) cc_final: 0.8609 (ppp) REVERT: Y 77 ASN cc_start: 0.8875 (p0) cc_final: 0.8583 (p0) REVERT: Z 65 ARG cc_start: 0.7241 (tpt90) cc_final: 0.7003 (tpt90) REVERT: 8 99 MET cc_start: 0.3757 (tpp) cc_final: 0.1951 (tpp) REVERT: 8 113 MET cc_start: 0.2732 (ppp) cc_final: 0.2302 (ppp) REVERT: 8 136 ASN cc_start: 0.9105 (m-40) cc_final: 0.8566 (p0) REVERT: 8 140 MET cc_start: 0.7712 (mmm) cc_final: 0.7173 (mtp) REVERT: 8 152 MET cc_start: 0.7528 (ppp) cc_final: 0.7315 (ppp) REVERT: 7 101 PHE cc_start: 0.8827 (t80) cc_final: 0.8473 (t80) outliers start: 413 outliers final: 304 residues processed: 1831 average time/residue: 1.3717 time to fit residues: 4303.2642 Evaluate side-chains 1865 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1532 time to evaluate : 6.637 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 2 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 17 THR Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 95 MET Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain e residue 168 LEU Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 108 PHE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 124 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 96 ILE Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 34 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 7 SER Chi-restraints excluded: chain r residue 14 VAL Chi-restraints excluded: chain r residue 21 ARG Chi-restraints excluded: chain r residue 22 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain t residue 5 GLU Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 18 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 42 LEU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 78 GLN Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 21 LEU Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 36 LYS Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 45 HIS Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 46 LYS Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain G residue 41 ASN Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 122 ASP Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 61 LYS Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 205 GLU Chi-restraints excluded: chain I residue 61 ARG Chi-restraints excluded: chain I residue 63 ILE Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 124 VAL Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain M residue 17 GLN Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 110 MET Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 33 ILE 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 117 HIS Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain R residue 107 THR Chi-restraints excluded: chain S residue 40 ARG Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 34 GLN Chi-restraints excluded: chain T residue 70 LYS Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 28 ARG Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 47 GLN Chi-restraints excluded: chain Y residue 50 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 30 GLU Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 165 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 218 MET Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 94 THR Chi-restraints excluded: chain 8 residue 155 ARG Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 212 LEU Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 337 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 356 optimal weight: 3.9990 chunk 953 optimal weight: 10.0000 chunk 209 optimal weight: 6.9990 chunk 621 optimal weight: 40.0000 chunk 261 optimal weight: 20.0000 chunk 1059 optimal weight: 9.9990 chunk 879 optimal weight: 20.0000 chunk 490 optimal weight: 8.9990 chunk 88 optimal weight: 8.9990 chunk 350 optimal weight: 5.9990 chunk 556 optimal weight: 6.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- 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** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 20 ASN ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN i 18 ASN l 38 GLN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 18 GLN o 38 GLN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 38 GLN ** y 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 59 GLN ** T 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 79 ASN ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8150 moved from start: 0.4575 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 166266 Z= 0.311 Angle : 0.704 14.761 248337 Z= 0.360 Chirality : 0.039 0.381 31707 Planarity : 0.005 0.082 13619 Dihedral : 23.614 179.572 82205 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 25.41 Ramachandran Plot: Outliers : 0.11 % Allowed : 10.41 % Favored : 89.48 % Rotamer: Outliers : 7.92 % Allowed : 25.03 % Favored : 67.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.52 (0.10), residues: 6301 helix: -0.76 (0.11), residues: 1937 sheet: -1.65 (0.15), residues: 1116 loop : -2.28 (0.10), residues: 3248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP I 169 HIS 0.011 0.002 HIS G 38 PHE 0.043 0.002 PHE D 18 TYR 0.030 0.002 TYR T 77 ARG 0.014 0.001 ARG I 62 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2004 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 1590 time to evaluate : 6.730 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: b 96 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8593 (mmtt) REVERT: b 132 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8154 (tmt170) REVERT: c 36 GLN cc_start: 0.8659 (tp40) cc_final: 0.8280 (mt0) REVERT: c 80 TRP cc_start: 0.8899 (m-90) cc_final: 0.8181 (m-90) REVERT: d 7 ASP cc_start: 0.8756 (OUTLIER) cc_final: 0.8341 (p0) REVERT: d 74 LYS cc_start: 0.9054 (mtmt) cc_final: 0.8742 (mtmm) REVERT: d 136 GLN cc_start: 0.8797 (tp-100) cc_final: 0.8518 (tp-100) REVERT: d 195 GLN cc_start: 0.8669 (mt0) cc_final: 0.8388 (mm110) REVERT: e 65 LEU cc_start: 0.8756 (tp) cc_final: 0.8447 (tp) REVERT: e 82 TYR cc_start: 0.8289 (t80) cc_final: 0.7798 (t80) REVERT: e 99 PHE cc_start: 0.8944 (t80) cc_final: 0.8681 (t80) REVERT: e 113 PHE cc_start: 0.8398 (t80) cc_final: 0.7749 (t80) REVERT: e 129 MET cc_start: 0.9155 (ptp) cc_final: 0.8678 (ppp) REVERT: e 133 GLU cc_start: 0.6984 (pm20) cc_final: 0.6732 (pm20) REVERT: f 59 ASP cc_start: 0.8929 (t0) cc_final: 0.8663 (t0) REVERT: f 114 HIS cc_start: 0.7598 (t70) cc_final: 0.7070 (t-90) REVERT: g 8 LYS cc_start: 0.7295 (tptm) cc_final: 0.6648 (tptp) REVERT: g 35 LYS cc_start: 0.9185 (mttp) cc_final: 0.8738 (mmtp) REVERT: g 43 ASN cc_start: 0.8183 (OUTLIER) cc_final: 0.7655 (m-40) REVERT: h 17 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8402 (tp30) REVERT: h 86 MET cc_start: 0.7127 (mmm) cc_final: 0.6254 (mmm) REVERT: i 133 ARG cc_start: 0.8329 (ttm170) cc_final: 0.7434 (ttp-110) REVERT: j 16 TYR cc_start: 0.8188 (m-80) cc_final: 0.7871 (m-80) REVERT: j 31 GLU cc_start: 0.8262 (tm-30) cc_final: 0.7537 (tm-30) REVERT: j 32 LEU cc_start: 0.9095 (mt) cc_final: 0.8531 (mt) REVERT: j 92 MET cc_start: 0.7885 (tpt) cc_final: 0.7580 (tpt) REVERT: k 6 THR cc_start: 0.8947 (m) cc_final: 0.8727 (m) REVERT: k 45 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7518 (tm-30) REVERT: k 56 ASP cc_start: 0.8374 (t0) cc_final: 0.8052 (t0) REVERT: l 38 GLN cc_start: 0.8872 (tp-100) cc_final: 0.8364 (tp40) REVERT: l 48 ARG cc_start: 0.8046 (mtm-85) cc_final: 0.7715 (mtm-85) REVERT: m 1 MET cc_start: 0.8379 (tpp) cc_final: 0.8067 (tpp) REVERT: m 28 PHE cc_start: 0.7586 (m-10) cc_final: 0.7372 (m-10) REVERT: m 47 GLU cc_start: 0.8726 (tp30) cc_final: 0.8405 (tp30) REVERT: m 64 TRP cc_start: 0.8333 (m-90) cc_final: 0.8018 (m-10) REVERT: m 97 GLN cc_start: 0.8648 (mt0) cc_final: 0.7991 (mt0) REVERT: n 40 LYS cc_start: 0.8984 (mtmt) cc_final: 0.8755 (mtmt) REVERT: n 46 ARG cc_start: 0.8925 (mtm110) cc_final: 0.8692 (mtm110) REVERT: n 99 LYS cc_start: 0.8667 (OUTLIER) cc_final: 0.8132 (mtmm) REVERT: n 107 ASN cc_start: 0.8571 (t0) cc_final: 0.8345 (t0) REVERT: n 112 TYR cc_start: 0.8259 (OUTLIER) cc_final: 0.7494 (m-80) REVERT: n 114 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7287 (pm20) REVERT: o 85 LYS cc_start: 0.8646 (tptp) cc_final: 0.8358 (tptp) REVERT: o 89 ASP cc_start: 0.9324 (OUTLIER) cc_final: 0.9074 (t0) REVERT: o 98 GLN cc_start: 0.8143 (tp-100) cc_final: 0.7672 (tp-100) REVERT: o 104 GLN cc_start: 0.8026 (tp-100) cc_final: 0.7650 (tp-100) REVERT: p 23 ASP cc_start: 0.7591 (m-30) cc_final: 0.7047 (m-30) REVERT: p 43 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8236 (pp20) REVERT: q 60 TRP cc_start: 0.9085 (m-10) cc_final: 0.8650 (m-10) REVERT: r 16 GLU cc_start: 0.8122 (tt0) cc_final: 0.7732 (tp30) REVERT: r 21 ARG cc_start: 0.8734 (OUTLIER) cc_final: 0.8507 (ttm170) REVERT: r 62 GLU cc_start: 0.7966 (tm-30) cc_final: 0.7539 (tm-30) REVERT: r 85 LYS cc_start: 0.8692 (mttt) cc_final: 0.8196 (mtpt) REVERT: r 93 PHE cc_start: 0.8449 (p90) cc_final: 0.7574 (p90) REVERT: s 1 MET cc_start: 0.8603 (mmm) cc_final: 0.8389 (mmm) REVERT: t 5 GLU cc_start: 0.8479 (OUTLIER) cc_final: 0.7883 (pm20) REVERT: t 8 LEU cc_start: 0.9488 (mm) cc_final: 0.9212 (mm) REVERT: t 29 THR cc_start: 0.9374 (OUTLIER) cc_final: 0.9041 (p) REVERT: t 54 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.7421 (pm20) REVERT: u 95 PHE cc_start: 0.8752 (OUTLIER) cc_final: 0.7602 (t80) REVERT: v 20 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8982 (mp) REVERT: v 46 LYS cc_start: 0.9575 (mmtp) cc_final: 0.9266 (mmmt) REVERT: v 57 TYR cc_start: 0.8082 (OUTLIER) cc_final: 0.6720 (m-80) REVERT: v 59 GLU cc_start: 0.8980 (tp30) cc_final: 0.8748 (tp30) REVERT: v 78 GLN cc_start: 0.8231 (OUTLIER) cc_final: 0.8005 (tt0) REVERT: v 80 HIS cc_start: 0.8399 (t-90) cc_final: 0.7803 (t-90) REVERT: w 36 GLN cc_start: 0.8734 (OUTLIER) cc_final: 0.7838 (pt0) REVERT: w 62 LYS cc_start: 0.8491 (mttm) cc_final: 0.8176 (mmtp) REVERT: w 66 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7384 (tm-30) REVERT: x 16 ASN cc_start: 0.8359 (t0) cc_final: 0.8134 (t0) REVERT: y 29 ARG cc_start: 0.8921 (tpt-90) cc_final: 0.8522 (tpt-90) REVERT: y 48 ARG cc_start: 0.8696 (mmt-90) cc_final: 0.8314 (mmt-90) REVERT: y 52 ARG cc_start: 0.7814 (ttm110) cc_final: 0.7363 (ttm110) REVERT: z 24 LEU cc_start: 0.9305 (tp) cc_final: 0.9019 (tp) REVERT: z 53 MET cc_start: 0.8724 (ptm) cc_final: 0.8496 (ptp) REVERT: C 6 GLU cc_start: 0.7056 (OUTLIER) cc_final: 0.6494 (pm20) REVERT: D 11 LYS cc_start: 0.8687 (tptp) cc_final: 0.8463 (tptt) REVERT: D 19 ARG cc_start: 0.9063 (ttm-80) cc_final: 0.8751 (ttm-80) REVERT: E 27 ASN cc_start: 0.8483 (m-40) cc_final: 0.8006 (t0) REVERT: E 34 LYS cc_start: 0.8784 (ptpt) cc_final: 0.8562 (ptmt) REVERT: E 48 MET cc_start: 0.7778 (mtt) cc_final: 0.7455 (mtt) REVERT: E 61 LEU cc_start: 0.8710 (mt) cc_final: 0.8432 (mt) REVERT: E 62 PRO cc_start: 0.9083 (Cg_endo) cc_final: 0.8851 (Cg_exo) REVERT: F 1 MET cc_start: 0.7945 (tpp) cc_final: 0.7321 (tpt) REVERT: F 31 PRO cc_start: 0.7855 (Cg_exo) cc_final: 0.7621 (Cg_endo) REVERT: G 15 PHE cc_start: 0.7850 (m-80) cc_final: 0.7402 (m-80) REVERT: G 68 PHE cc_start: 0.8451 (m-80) cc_final: 0.8149 (m-80) REVERT: G 92 ASN cc_start: 0.8445 (p0) cc_final: 0.7649 (p0) REVERT: G 93 HIS cc_start: 0.7658 (m170) cc_final: 0.6974 (m90) REVERT: G 99 MET cc_start: 0.8763 (mtt) cc_final: 0.8164 (mpp) REVERT: G 108 GLN cc_start: 0.9020 (tm-30) cc_final: 0.8723 (pp30) REVERT: G 109 SER cc_start: 0.8972 (m) cc_final: 0.8458 (p) REVERT: G 114 LYS cc_start: 0.9153 (mttm) cc_final: 0.8529 (tptt) REVERT: G 117 GLU cc_start: 0.8570 (pt0) cc_final: 0.8348 (pp20) REVERT: G 153 MET cc_start: 0.8642 (OUTLIER) cc_final: 0.7704 (ttm) REVERT: G 180 ILE cc_start: 0.7633 (mt) cc_final: 0.7378 (mp) REVERT: G 222 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8457 (tm-30) REVERT: H 31 ASN cc_start: 0.6743 (t0) cc_final: 0.6301 (t0) REVERT: H 39 ARG cc_start: 0.8499 (ttm170) cc_final: 0.7937 (mmm-85) REVERT: H 58 ARG cc_start: 0.7637 (mtt90) cc_final: 0.6791 (mtt90) REVERT: H 87 ARG cc_start: 0.9207 (ttp-110) cc_final: 0.8853 (ptp-110) REVERT: H 133 MET cc_start: 0.8979 (ptt) cc_final: 0.8701 (ptt) REVERT: H 152 VAL cc_start: 0.8458 (m) cc_final: 0.8207 (m) REVERT: H 184 ASN cc_start: 0.7312 (t0) cc_final: 0.6357 (t0) REVERT: H 205 GLU cc_start: 0.8293 (OUTLIER) cc_final: 0.7046 (tp30) REVERT: I 49 ASP cc_start: 0.8297 (p0) cc_final: 0.8078 (p0) REVERT: I 62 ARG cc_start: 0.8583 (mpt180) cc_final: 0.8307 (mtt90) REVERT: I 73 ASN cc_start: 0.9396 (m-40) cc_final: 0.9035 (m110) REVERT: I 77 GLU cc_start: 0.9013 (tp30) cc_final: 0.8597 (tp30) REVERT: I 93 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8744 (mt) REVERT: I 123 MET cc_start: 0.6469 (mmp) cc_final: 0.5996 (mmp) REVERT: J 18 ASN cc_start: 0.7277 (t0) cc_final: 0.6797 (t0) REVERT: J 22 LYS cc_start: 0.6812 (tptp) cc_final: 0.6230 (tptt) REVERT: J 61 LYS cc_start: 0.8964 (mtpt) cc_final: 0.8696 (mmmt) REVERT: J 92 ARG cc_start: 0.7292 (OUTLIER) cc_final: 0.7006 (mmp-170) REVERT: J 111 ARG cc_start: 0.8227 (ptp-110) cc_final: 0.6879 (mtm-85) REVERT: K 1 MET cc_start: 0.6026 (mpp) cc_final: 0.5539 (mpp) REVERT: K 2 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.8040 (mtt-85) REVERT: K 6 ILE cc_start: 0.8424 (OUTLIER) cc_final: 0.7974 (mp) REVERT: K 21 MET cc_start: 0.9230 (OUTLIER) cc_final: 0.8401 (pmm) REVERT: K 24 ARG cc_start: 0.8910 (mtp-110) cc_final: 0.8575 (ttm110) REVERT: K 25 TYR cc_start: 0.8531 (m-10) cc_final: 0.8115 (m-80) REVERT: K 54 LEU cc_start: 0.8440 (OUTLIER) cc_final: 0.8228 (pp) REVERT: K 62 MET cc_start: 0.8263 (mtp) cc_final: 0.7746 (mtt) REVERT: K 70 VAL cc_start: 0.8908 (OUTLIER) cc_final: 0.8667 (p) REVERT: K 72 ASP cc_start: 0.8614 (OUTLIER) cc_final: 0.8238 (p0) REVERT: K 73 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8604 (mm-30) REVERT: L 27 ASN cc_start: 0.8833 (m110) cc_final: 0.7963 (m-40) REVERT: L 43 TYR cc_start: 0.8482 (m-80) cc_final: 0.8238 (m-80) REVERT: L 66 GLU cc_start: 0.8657 (OUTLIER) cc_final: 0.8426 (pm20) REVERT: L 115 MET cc_start: 0.9091 (tpt) cc_final: 0.8786 (tpp) REVERT: L 147 ASN cc_start: 0.6081 (OUTLIER) cc_final: 0.5694 (t0) REVERT: M 9 MET cc_start: 0.8843 (tmm) cc_final: 0.8336 (tmm) REVERT: M 126 CYS cc_start: 0.8490 (p) cc_final: 0.7832 (m) REVERT: N 109 GLN cc_start: 0.8157 (mp10) cc_final: 0.7698 (mp10) REVERT: N 119 LYS cc_start: 0.7507 (ptpt) cc_final: 0.7198 (pttt) REVERT: N 128 LYS cc_start: 0.7759 (tppp) cc_final: 0.7211 (ttpt) REVERT: O 37 ARG cc_start: 0.7473 (tpp-160) cc_final: 0.6944 (tpt170) REVERT: O 89 ARG cc_start: 0.8104 (OUTLIER) cc_final: 0.7705 (pmt-80) REVERT: P 56 LYS cc_start: 0.8177 (ttpt) cc_final: 0.7484 (ttpt) REVERT: P 104 PHE cc_start: 0.8177 (m-80) cc_final: 0.7567 (m-80) REVERT: Q 95 HIS cc_start: 0.7688 (OUTLIER) cc_final: 0.7431 (m-70) REVERT: R 71 GLU cc_start: 0.8733 (tp30) cc_final: 0.8437 (tp30) REVERT: R 75 SER cc_start: 0.8875 (t) cc_final: 0.8365 (p) REVERT: S 19 TYR cc_start: 0.8405 (m-80) cc_final: 0.8174 (m-10) REVERT: S 40 ARG cc_start: 0.6905 (OUTLIER) cc_final: 0.6312 (ptm-80) REVERT: S 89 ARG cc_start: 0.7310 (tpm170) cc_final: 0.5930 (mtt-85) REVERT: T 25 GLU cc_start: 0.7212 (OUTLIER) cc_final: 0.6939 (pm20) REVERT: T 53 ARG cc_start: 0.7647 (ttt-90) cc_final: 0.7258 (ttm110) REVERT: T 67 ASP cc_start: 0.8693 (m-30) cc_final: 0.8468 (m-30) REVERT: T 88 ARG cc_start: 0.5048 (OUTLIER) cc_final: 0.3185 (mmp80) REVERT: U 28 ARG cc_start: 0.6597 (OUTLIER) cc_final: 0.6230 (ptp-170) REVERT: U 35 ARG cc_start: 0.8801 (ptt90) cc_final: 0.8577 (ptt90) REVERT: U 46 LYS cc_start: 0.7199 (ptpp) cc_final: 0.6790 (mttm) REVERT: V 16 MET cc_start: 0.7143 (ptp) cc_final: 0.6186 (pmm) REVERT: V 61 ARG cc_start: 0.7685 (ptt-90) cc_final: 0.7305 (ptt-90) REVERT: V 68 LYS cc_start: 0.8106 (tttp) cc_final: 0.7807 (ttmm) REVERT: V 71 SER cc_start: 0.8698 (OUTLIER) cc_final: 0.8369 (t) REVERT: W 47 ARG cc_start: 0.7269 (mmt180) cc_final: 0.6596 (mmt180) REVERT: X 43 MET cc_start: 0.7607 (mpp) cc_final: 0.7181 (mpp) REVERT: X 72 GLU cc_start: 0.8540 (mm-30) cc_final: 0.7644 (tp30) REVERT: Y 27 MET cc_start: 0.9369 (tpp) cc_final: 0.9022 (tpp) REVERT: Y 28 ARG cc_start: 0.9192 (mtt90) cc_final: 0.8478 (mtm180) REVERT: Y 53 MET cc_start: 0.9329 (ppp) cc_final: 0.9118 (ppp) REVERT: Y 67 HIS cc_start: 0.8336 (t-90) cc_final: 0.7920 (t-170) REVERT: 8 99 MET cc_start: 0.3458 (tpp) cc_final: 0.1562 (tpp) REVERT: 8 113 MET cc_start: 0.2916 (ppp) cc_final: 0.2458 (ppp) REVERT: 8 136 ASN cc_start: 0.9140 (m-40) cc_final: 0.8540 (p0) REVERT: 8 140 MET cc_start: 0.7660 (mmm) cc_final: 0.7116 (mtt) REVERT: 7 101 PHE cc_start: 0.8882 (t80) cc_final: 0.8465 (t80) outliers start: 414 outliers final: 311 residues processed: 1796 average time/residue: 1.3558 time to fit residues: 4186.2513 Evaluate side-chains 1883 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 1533 time to evaluate : 6.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 96 LYS Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 7 ASP Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain e residue 168 LEU Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 86 LEU Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 108 PHE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 43 ASN Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain j residue 124 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 107 LEU Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 34 ILE Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 99 LYS Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 39 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 89 ASP Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 87 VAL Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 21 ARG Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain t residue 5 GLU Chi-restraints excluded: chain t residue 11 LEU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 18 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 57 TYR Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 78 GLN Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 38 GLN Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 4 ILE Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 46 LYS Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain G residue 43 GLU Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 122 ASP Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 61 LYS Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 205 GLU Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 61 ARG Chi-restraints excluded: chain I residue 63 ILE Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 77 ASN Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 34 LYS Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 147 ASN Chi-restraints excluded: chain M residue 8 ASP Chi-restraints excluded: chain M residue 15 ASN Chi-restraints excluded: chain M residue 17 GLN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 70 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 33 ILE 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 107 THR Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 68 LEU Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 40 ARG Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 28 ARG Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 41 THR Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 47 GLN Chi-restraints excluded: chain Y residue 50 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 165 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 212 VAL Chi-restraints excluded: chain a residue 218 MET Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 50 ILE Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 94 THR Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 212 LEU Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 337 ASP Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 1021 optimal weight: 10.0000 chunk 119 optimal weight: 8.9990 chunk 603 optimal weight: 20.0000 chunk 773 optimal weight: 10.0000 chunk 599 optimal weight: 30.0000 chunk 891 optimal weight: 20.0000 chunk 591 optimal weight: 10.0000 chunk 1055 optimal weight: 50.0000 chunk 660 optimal weight: 10.0000 chunk 643 optimal weight: 20.0000 chunk 487 optimal weight: 7.9990 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 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN k 89 ASN n 18 GLN ** p 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 167 HIS ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 GLN ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 HIS ** T 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 79 ASN ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.4988 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.176 166266 Z= 0.426 Angle : 0.826 12.785 248337 Z= 0.417 Chirality : 0.044 0.409 31707 Planarity : 0.006 0.127 13619 Dihedral : 23.854 179.569 82205 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 31.83 Ramachandran Plot: Outliers : 0.14 % Allowed : 11.97 % Favored : 87.89 % Rotamer: Outliers : 8.13 % Allowed : 26.46 % Favored : 65.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.10), residues: 6301 helix: -0.88 (0.11), residues: 1929 sheet: -1.72 (0.15), residues: 1078 loop : -2.37 (0.10), residues: 3294 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP L 102 HIS 0.016 0.002 HIS G 167 PHE 0.033 0.003 PHE D 18 TYR 0.039 0.003 TYR b 160 ARG 0.019 0.001 ARG C 43 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1990 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 1565 time to evaluate : 8.769 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 17 LYS cc_start: 0.8016 (ptmm) cc_final: 0.7592 (ptpp) REVERT: b 96 LYS cc_start: 0.8778 (OUTLIER) cc_final: 0.8455 (mmtt) REVERT: b 132 ARG cc_start: 0.8670 (OUTLIER) cc_final: 0.8293 (tmt170) REVERT: c 80 TRP cc_start: 0.8971 (m-90) cc_final: 0.8225 (m-90) REVERT: d 74 LYS cc_start: 0.9114 (mtmt) cc_final: 0.8757 (mtmm) REVERT: d 136 GLN cc_start: 0.8857 (tp-100) cc_final: 0.8537 (tp-100) REVERT: d 195 GLN cc_start: 0.8703 (mt0) cc_final: 0.8436 (mm110) REVERT: e 65 LEU cc_start: 0.8771 (tp) cc_final: 0.8415 (tp) REVERT: e 99 PHE cc_start: 0.8976 (t80) cc_final: 0.8667 (t80) REVERT: e 113 PHE cc_start: 0.8417 (t80) cc_final: 0.7737 (t80) REVERT: e 129 MET cc_start: 0.9203 (ptp) cc_final: 0.8728 (ppp) REVERT: e 133 GLU cc_start: 0.6974 (pm20) cc_final: 0.6719 (pm20) REVERT: f 59 ASP cc_start: 0.8967 (t0) cc_final: 0.8725 (t0) REVERT: f 114 HIS cc_start: 0.7826 (t70) cc_final: 0.7264 (t-90) REVERT: g 8 LYS cc_start: 0.7275 (tptm) cc_final: 0.6572 (tptp) REVERT: g 35 LYS cc_start: 0.9208 (mttp) cc_final: 0.8831 (mmtp) REVERT: h 86 MET cc_start: 0.7189 (mmm) cc_final: 0.6574 (tpp) REVERT: i 133 ARG cc_start: 0.8311 (ttm170) cc_final: 0.7394 (ttp-110) REVERT: j 16 TYR cc_start: 0.8221 (m-80) cc_final: 0.7894 (m-80) REVERT: j 31 GLU cc_start: 0.8363 (tm-30) cc_final: 0.7714 (tm-30) REVERT: j 32 LEU cc_start: 0.9126 (mt) cc_final: 0.8548 (mt) REVERT: j 92 MET cc_start: 0.7978 (tpt) cc_final: 0.7760 (tpp) REVERT: k 6 THR cc_start: 0.8926 (m) cc_final: 0.8685 (m) REVERT: k 56 ASP cc_start: 0.8335 (t0) cc_final: 0.8062 (t0) REVERT: k 113 MET cc_start: 0.7323 (pmm) cc_final: 0.6950 (pmm) REVERT: k 116 ILE cc_start: 0.9321 (pt) cc_final: 0.9084 (mp) REVERT: l 38 GLN cc_start: 0.8875 (tp-100) cc_final: 0.8503 (tp40) REVERT: l 112 LEU cc_start: 0.7693 (tt) cc_final: 0.7194 (mt) REVERT: m 97 GLN cc_start: 0.8676 (mt0) cc_final: 0.8225 (mt0) REVERT: n 46 ARG cc_start: 0.8970 (mtm110) cc_final: 0.8715 (mtm110) REVERT: n 99 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8094 (mtmm) REVERT: n 112 TYR cc_start: 0.8398 (OUTLIER) cc_final: 0.7512 (m-10) REVERT: n 114 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7247 (pm20) REVERT: o 85 LYS cc_start: 0.8703 (tptp) cc_final: 0.8434 (tptp) REVERT: o 104 GLN cc_start: 0.8243 (tp-100) cc_final: 0.7789 (tp-100) REVERT: p 23 ASP cc_start: 0.7639 (m-30) cc_final: 0.7094 (m-30) REVERT: p 43 GLU cc_start: 0.8664 (OUTLIER) cc_final: 0.8363 (pp20) REVERT: q 60 TRP cc_start: 0.9139 (m-10) cc_final: 0.8604 (m-10) REVERT: r 16 GLU cc_start: 0.7855 (tt0) cc_final: 0.7358 (tp30) REVERT: r 40 MET cc_start: 0.7463 (tmm) cc_final: 0.6769 (tmm) REVERT: r 62 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7521 (tm-30) REVERT: r 85 LYS cc_start: 0.8670 (mttt) cc_final: 0.8298 (mtpp) REVERT: r 93 PHE cc_start: 0.8562 (p90) cc_final: 0.8298 (p90) REVERT: s 1 MET cc_start: 0.8603 (mmm) cc_final: 0.8314 (mmm) REVERT: s 31 GLN cc_start: 0.9171 (tm-30) cc_final: 0.8885 (tm-30) REVERT: t 5 GLU cc_start: 0.8526 (OUTLIER) cc_final: 0.8029 (pm20) REVERT: t 8 LEU cc_start: 0.9524 (mm) cc_final: 0.9269 (mm) REVERT: t 29 THR cc_start: 0.9367 (OUTLIER) cc_final: 0.9003 (p) REVERT: t 54 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7566 (pm20) REVERT: u 95 PHE cc_start: 0.8719 (OUTLIER) cc_final: 0.7272 (t80) REVERT: v 2 PHE cc_start: 0.7018 (m-80) cc_final: 0.6727 (m-10) REVERT: v 30 ILE cc_start: 0.8659 (mm) cc_final: 0.8330 (pt) REVERT: v 46 LYS cc_start: 0.9612 (mmtp) cc_final: 0.9307 (mmmt) REVERT: v 57 TYR cc_start: 0.8155 (OUTLIER) cc_final: 0.6563 (m-80) REVERT: v 80 HIS cc_start: 0.8501 (t-90) cc_final: 0.7892 (t-90) REVERT: w 36 GLN cc_start: 0.8678 (OUTLIER) cc_final: 0.7633 (pt0) REVERT: w 62 LYS cc_start: 0.8528 (mttm) cc_final: 0.8206 (mmtp) REVERT: w 66 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7192 (tm-30) REVERT: x 16 ASN cc_start: 0.8446 (t0) cc_final: 0.8222 (t0) REVERT: x 17 ARG cc_start: 0.8819 (mmm-85) cc_final: 0.8422 (mmm160) REVERT: y 29 ARG cc_start: 0.9020 (tpt-90) cc_final: 0.8679 (tpt-90) REVERT: y 43 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8919 (tt) REVERT: y 52 ARG cc_start: 0.7708 (ttm110) cc_final: 0.7278 (ttm110) REVERT: z 24 LEU cc_start: 0.9288 (tp) cc_final: 0.8965 (tp) REVERT: z 53 MET cc_start: 0.8718 (ptm) cc_final: 0.8488 (ptp) REVERT: B 36 LYS cc_start: 0.8466 (mtpp) cc_final: 0.8232 (mtpp) REVERT: C 6 GLU cc_start: 0.7211 (OUTLIER) cc_final: 0.6559 (pm20) REVERT: C 35 LEU cc_start: 0.8596 (mt) cc_final: 0.8299 (mt) REVERT: D 19 ARG cc_start: 0.9067 (ttm-80) cc_final: 0.8553 (ttm-80) REVERT: E 27 ASN cc_start: 0.8422 (m-40) cc_final: 0.7974 (t0) REVERT: E 61 LEU cc_start: 0.8750 (mt) cc_final: 0.8444 (mt) REVERT: E 62 PRO cc_start: 0.9188 (Cg_endo) cc_final: 0.8967 (Cg_exo) REVERT: F 1 MET cc_start: 0.8102 (tpp) cc_final: 0.7262 (tpt) REVERT: G 15 PHE cc_start: 0.7607 (m-80) cc_final: 0.7137 (m-80) REVERT: G 68 PHE cc_start: 0.8475 (m-80) cc_final: 0.8239 (m-80) REVERT: G 92 ASN cc_start: 0.8576 (p0) cc_final: 0.7804 (p0) REVERT: G 93 HIS cc_start: 0.7873 (m170) cc_final: 0.7251 (m90) REVERT: G 108 GLN cc_start: 0.9038 (tm-30) cc_final: 0.8716 (pp30) REVERT: G 109 SER cc_start: 0.8984 (m) cc_final: 0.8504 (p) REVERT: G 114 LYS cc_start: 0.9164 (mttm) cc_final: 0.8568 (tptt) REVERT: G 153 MET cc_start: 0.8493 (OUTLIER) cc_final: 0.7857 (ttm) REVERT: G 222 GLU cc_start: 0.8938 (tm-30) cc_final: 0.8424 (tm-30) REVERT: H 31 ASN cc_start: 0.6804 (t0) cc_final: 0.6506 (t0) REVERT: H 39 ARG cc_start: 0.8409 (ttm170) cc_final: 0.7972 (mmm-85) REVERT: H 58 ARG cc_start: 0.7665 (mtt90) cc_final: 0.6990 (mtt90) REVERT: H 84 GLU cc_start: 0.9570 (mt-10) cc_final: 0.9224 (pp20) REVERT: H 104 GLU cc_start: 0.8408 (pp20) cc_final: 0.7908 (tm-30) REVERT: H 152 VAL cc_start: 0.8481 (m) cc_final: 0.8245 (m) REVERT: H 184 ASN cc_start: 0.7498 (t0) cc_final: 0.6573 (t0) REVERT: I 49 ASP cc_start: 0.8413 (p0) cc_final: 0.8068 (p0) REVERT: I 62 ARG cc_start: 0.8579 (mpt180) cc_final: 0.8204 (mtt90) REVERT: I 73 ASN cc_start: 0.9364 (m-40) cc_final: 0.9070 (m110) REVERT: I 77 GLU cc_start: 0.9053 (tp30) cc_final: 0.8639 (tp30) REVERT: I 93 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8752 (mt) REVERT: I 123 MET cc_start: 0.6293 (mmp) cc_final: 0.5959 (mmp) REVERT: J 18 ASN cc_start: 0.7273 (t0) cc_final: 0.6778 (t0) REVERT: J 22 LYS cc_start: 0.6816 (tptp) cc_final: 0.6215 (tptt) REVERT: J 92 ARG cc_start: 0.7490 (OUTLIER) cc_final: 0.7107 (mmt180) REVERT: J 125 LYS cc_start: 0.7284 (mmtt) cc_final: 0.7070 (mmtp) REVERT: K 1 MET cc_start: 0.6075 (mpp) cc_final: 0.5869 (mpp) REVERT: K 6 ILE cc_start: 0.8457 (OUTLIER) cc_final: 0.8038 (mp) REVERT: K 54 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.8250 (pp) REVERT: K 62 MET cc_start: 0.8246 (mtp) cc_final: 0.7667 (mtt) REVERT: K 69 GLU cc_start: 0.9162 (tp30) cc_final: 0.8806 (tp30) REVERT: K 70 VAL cc_start: 0.9085 (OUTLIER) cc_final: 0.8786 (p) REVERT: K 73 GLU cc_start: 0.8895 (mt-10) cc_final: 0.8526 (mm-30) REVERT: L 27 ASN cc_start: 0.8857 (m110) cc_final: 0.8053 (m-40) REVERT: L 32 ASP cc_start: 0.8233 (m-30) cc_final: 0.8026 (m-30) REVERT: L 43 TYR cc_start: 0.8487 (m-80) cc_final: 0.8259 (m-80) REVERT: L 115 MET cc_start: 0.9105 (tpt) cc_final: 0.8821 (tpp) REVERT: M 2 MET cc_start: 0.8177 (tpp) cc_final: 0.7556 (tpp) REVERT: M 126 CYS cc_start: 0.8423 (p) cc_final: 0.8057 (m) REVERT: N 74 GLN cc_start: 0.8540 (mt0) cc_final: 0.7896 (mm-40) REVERT: N 109 GLN cc_start: 0.8234 (mp10) cc_final: 0.7976 (mp10) REVERT: N 128 LYS cc_start: 0.7690 (tppp) cc_final: 0.7429 (ttmm) REVERT: O 37 ARG cc_start: 0.7440 (tpp-160) cc_final: 0.6822 (tpt170) REVERT: O 89 ARG cc_start: 0.8358 (OUTLIER) cc_final: 0.7967 (pmt-80) REVERT: P 37 GLN cc_start: 0.9265 (mm-40) cc_final: 0.9018 (mp10) REVERT: P 99 LEU cc_start: 0.8910 (tp) cc_final: 0.8596 (tp) REVERT: P 104 PHE cc_start: 0.8270 (m-80) cc_final: 0.7547 (m-80) REVERT: Q 4 ASN cc_start: 0.8669 (t0) cc_final: 0.8360 (t0) REVERT: Q 95 HIS cc_start: 0.7727 (OUTLIER) cc_final: 0.6746 (m90) REVERT: R 30 LYS cc_start: 0.9306 (pptt) cc_final: 0.9071 (pptt) REVERT: R 71 GLU cc_start: 0.8726 (tp30) cc_final: 0.8456 (tp30) REVERT: R 75 SER cc_start: 0.8874 (t) cc_final: 0.8448 (p) REVERT: R 80 MET cc_start: 0.8591 (ptp) cc_final: 0.8242 (ptp) REVERT: S 19 TYR cc_start: 0.8327 (m-80) cc_final: 0.8059 (m-10) REVERT: S 64 ARG cc_start: 0.7571 (mtm110) cc_final: 0.7156 (mtm110) REVERT: S 89 ARG cc_start: 0.7318 (tpm170) cc_final: 0.5859 (mtt-85) REVERT: T 25 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6648 (mp0) REVERT: T 52 ARG cc_start: 0.7826 (ttm-80) cc_final: 0.7621 (tpp80) REVERT: T 88 ARG cc_start: 0.5299 (OUTLIER) cc_final: 0.3553 (mmp80) REVERT: U 28 ARG cc_start: 0.6675 (OUTLIER) cc_final: 0.6289 (ptp-170) REVERT: U 35 ARG cc_start: 0.8854 (ptt90) cc_final: 0.8544 (ptt90) REVERT: U 46 LYS cc_start: 0.7399 (ptpp) cc_final: 0.7086 (mttm) REVERT: U 51 ARG cc_start: 0.8701 (ttm-80) cc_final: 0.8178 (ttm110) REVERT: V 16 MET cc_start: 0.7201 (ptp) cc_final: 0.6361 (ptp) REVERT: V 61 ARG cc_start: 0.7497 (ptt-90) cc_final: 0.6980 (ptt-90) REVERT: V 71 SER cc_start: 0.8693 (OUTLIER) cc_final: 0.8282 (t) REVERT: X 43 MET cc_start: 0.7483 (mpp) cc_final: 0.7050 (mpp) REVERT: X 54 ARG cc_start: 0.6780 (ptt180) cc_final: 0.6524 (ptt180) REVERT: X 72 GLU cc_start: 0.8572 (mm-30) cc_final: 0.7609 (tp30) REVERT: Y 27 MET cc_start: 0.9384 (tpp) cc_final: 0.9054 (tpp) REVERT: 8 99 MET cc_start: 0.3226 (tpp) cc_final: 0.1552 (tpp) REVERT: 8 113 MET cc_start: 0.3247 (ppp) cc_final: 0.2912 (ppp) REVERT: 8 140 MET cc_start: 0.7624 (mmm) cc_final: 0.6966 (mtp) REVERT: 7 101 PHE cc_start: 0.8915 (t80) cc_final: 0.8682 (t80) outliers start: 425 outliers final: 337 residues processed: 1790 average time/residue: 1.4074 time to fit residues: 4339.2194 Evaluate side-chains 1891 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 1527 time to evaluate : 6.557 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 96 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 103 ASP Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain c residue 178 VAL Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 28 VAL Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 77 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 20 ASN Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 48 LEU Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 153 ILE Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain e residue 168 LEU Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 36 LEU Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 108 PHE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain j residue 124 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 89 ASN Chi-restraints excluded: chain k residue 90 ASN Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 98 LEU Chi-restraints excluded: chain n residue 99 LYS Chi-restraints excluded: chain n residue 100 CYS Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 35 ILE Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain o residue 67 ASN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 73 LYS Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 34 ASP Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain t residue 5 GLU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 8 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 18 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 45 ASP Chi-restraints excluded: chain v residue 57 TYR Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 58 ILE Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 37 LEU Chi-restraints excluded: chain y residue 39 GLN Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 17 SER Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 10 LEU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 46 LYS Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 122 ASP Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 61 LYS Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain H residue 206 ILE Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 168 THR Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 139 THR Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 54 LEU Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 34 LYS Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain M residue 15 ASN Chi-restraints excluded: chain M residue 17 GLN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 25 THR Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 53 ASP Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 70 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 33 ILE 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 107 THR Chi-restraints excluded: chain P residue 117 HIS Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 57 THR Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 95 HIS Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 40 ARG Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 65 LEU Chi-restraints excluded: chain T residue 69 LEU Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 28 ARG Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 32 LYS Chi-restraints excluded: chain Y residue 47 GLN Chi-restraints excluded: chain Y residue 50 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 38 GLU Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 165 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 218 MET Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 94 THR Chi-restraints excluded: chain 8 residue 155 ARG Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 337 ASP Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 652 optimal weight: 10.0000 chunk 421 optimal weight: 9.9990 chunk 630 optimal weight: 20.0000 chunk 317 optimal weight: 10.0000 chunk 207 optimal weight: 4.9990 chunk 204 optimal weight: 0.9990 chunk 670 optimal weight: 10.0000 chunk 719 optimal weight: 9.9990 chunk 521 optimal weight: 4.9990 chunk 98 optimal weight: 5.9990 chunk 829 optimal weight: 6.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 147 ASN M 66 GLN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 50 HIS ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8127 moved from start: 0.4975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 166266 Z= 0.244 Angle : 0.668 16.294 248337 Z= 0.342 Chirality : 0.038 0.389 31707 Planarity : 0.005 0.082 13619 Dihedral : 23.716 178.960 82205 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 23.53 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.67 % Favored : 90.22 % Rotamer: Outliers : 6.89 % Allowed : 28.68 % Favored : 64.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.43 (0.10), residues: 6301 helix: -0.68 (0.11), residues: 1931 sheet: -1.64 (0.15), residues: 1121 loop : -2.21 (0.10), residues: 3249 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP m 64 HIS 0.010 0.001 HIS 8 119 PHE 0.032 0.002 PHE K 8 TYR 0.032 0.002 TYR o 64 ARG 0.013 0.001 ARG C 43 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1975 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1615 time to evaluate : 6.613 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 17 LYS cc_start: 0.8007 (ptmm) cc_final: 0.7670 (ptpp) REVERT: b 87 SER cc_start: 0.9003 (t) cc_final: 0.8730 (t) REVERT: b 132 ARG cc_start: 0.8637 (OUTLIER) cc_final: 0.8188 (tmt170) REVERT: c 36 GLN cc_start: 0.8599 (tp40) cc_final: 0.8092 (mt0) REVERT: c 80 TRP cc_start: 0.8877 (m-90) cc_final: 0.8155 (m-90) REVERT: d 74 LYS cc_start: 0.9027 (mtmt) cc_final: 0.8698 (mtmm) REVERT: d 136 GLN cc_start: 0.8783 (tp-100) cc_final: 0.8515 (tp-100) REVERT: d 148 ILE cc_start: 0.9139 (OUTLIER) cc_final: 0.8641 (tp) REVERT: d 170 ARG cc_start: 0.6500 (OUTLIER) cc_final: 0.5903 (ttt180) REVERT: d 195 GLN cc_start: 0.8625 (mt0) cc_final: 0.8323 (mm-40) REVERT: e 18 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8491 (mt-10) REVERT: e 65 LEU cc_start: 0.8762 (tp) cc_final: 0.8426 (tp) REVERT: e 82 TYR cc_start: 0.8507 (t80) cc_final: 0.8283 (t80) REVERT: e 99 PHE cc_start: 0.8992 (t80) cc_final: 0.8710 (t80) REVERT: e 113 PHE cc_start: 0.8360 (t80) cc_final: 0.7769 (t80) REVERT: e 129 MET cc_start: 0.9170 (ptp) cc_final: 0.8693 (ppp) REVERT: e 133 GLU cc_start: 0.6991 (pm20) cc_final: 0.6725 (pm20) REVERT: f 59 ASP cc_start: 0.8876 (t0) cc_final: 0.8594 (t0) REVERT: f 114 HIS cc_start: 0.7582 (t70) cc_final: 0.6993 (t70) REVERT: f 138 GLN cc_start: 0.8154 (tm-30) cc_final: 0.7953 (tm-30) REVERT: g 8 LYS cc_start: 0.6892 (tptm) cc_final: 0.6248 (tptp) REVERT: g 35 LYS cc_start: 0.9142 (mttp) cc_final: 0.8834 (mmtp) REVERT: h 17 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8135 (tp30) REVERT: h 86 MET cc_start: 0.7099 (mmm) cc_final: 0.6175 (mmm) REVERT: j 16 TYR cc_start: 0.8175 (m-80) cc_final: 0.7862 (m-80) REVERT: j 31 GLU cc_start: 0.8257 (tm-30) cc_final: 0.7514 (tm-30) REVERT: j 32 LEU cc_start: 0.9077 (mt) cc_final: 0.8600 (mt) REVERT: j 58 ASN cc_start: 0.8403 (OUTLIER) cc_final: 0.7966 (t0) REVERT: j 92 MET cc_start: 0.7814 (tpt) cc_final: 0.7597 (tpp) REVERT: j 108 MET cc_start: 0.7763 (OUTLIER) cc_final: 0.7539 (mtt) REVERT: k 6 THR cc_start: 0.8901 (m) cc_final: 0.8687 (m) REVERT: k 56 ASP cc_start: 0.8414 (t0) cc_final: 0.8134 (t0) REVERT: l 112 LEU cc_start: 0.7707 (tt) cc_final: 0.7260 (mt) REVERT: m 22 GLN cc_start: 0.7658 (tp40) cc_final: 0.7268 (tp40) REVERT: m 47 GLU cc_start: 0.8684 (tp30) cc_final: 0.8447 (tp30) REVERT: m 97 GLN cc_start: 0.8646 (mt0) cc_final: 0.8083 (mt0) REVERT: m 110 GLU cc_start: 0.8379 (pm20) cc_final: 0.8010 (pm20) REVERT: m 111 GLU cc_start: 0.8219 (pm20) cc_final: 0.8014 (pm20) REVERT: n 46 ARG cc_start: 0.8923 (mtm110) cc_final: 0.8707 (mtm110) REVERT: n 99 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.7988 (mtmm) REVERT: n 112 TYR cc_start: 0.8112 (OUTLIER) cc_final: 0.7447 (m-80) REVERT: n 114 GLU cc_start: 0.8293 (OUTLIER) cc_final: 0.7361 (pm20) REVERT: o 85 LYS cc_start: 0.8676 (tptp) cc_final: 0.8398 (tptp) REVERT: o 98 GLN cc_start: 0.8322 (tp-100) cc_final: 0.7857 (tp-100) REVERT: o 104 GLN cc_start: 0.7991 (tp-100) cc_final: 0.7548 (tp-100) REVERT: p 23 ASP cc_start: 0.7616 (m-30) cc_final: 0.7039 (m-30) REVERT: p 43 GLU cc_start: 0.8613 (OUTLIER) cc_final: 0.8269 (pp20) REVERT: q 60 TRP cc_start: 0.8945 (m-10) cc_final: 0.8571 (m-10) REVERT: q 101 ASP cc_start: 0.8151 (t0) cc_final: 0.7874 (t0) REVERT: r 16 GLU cc_start: 0.8014 (tt0) cc_final: 0.7803 (tp30) REVERT: r 62 GLU cc_start: 0.7854 (tm-30) cc_final: 0.7434 (tm-30) REVERT: r 85 LYS cc_start: 0.8668 (mttt) cc_final: 0.8224 (mtpt) REVERT: r 93 PHE cc_start: 0.8347 (p90) cc_final: 0.7906 (p90) REVERT: s 1 MET cc_start: 0.8459 (mmm) cc_final: 0.8251 (mmm) REVERT: t 5 GLU cc_start: 0.8548 (OUTLIER) cc_final: 0.8016 (pm20) REVERT: t 8 LEU cc_start: 0.9480 (mm) cc_final: 0.9261 (mm) REVERT: t 29 THR cc_start: 0.9348 (OUTLIER) cc_final: 0.9046 (p) REVERT: t 54 GLU cc_start: 0.7680 (OUTLIER) cc_final: 0.7432 (pm20) REVERT: u 32 LYS cc_start: 0.9157 (mmmm) cc_final: 0.8655 (mmmt) REVERT: u 45 GLN cc_start: 0.8323 (tm-30) cc_final: 0.7513 (tm-30) REVERT: v 20 LEU cc_start: 0.9222 (OUTLIER) cc_final: 0.8969 (mp) REVERT: v 30 ILE cc_start: 0.8740 (mm) cc_final: 0.8318 (pt) REVERT: v 46 LYS cc_start: 0.9591 (mmtp) cc_final: 0.9323 (mmmt) REVERT: v 57 TYR cc_start: 0.8035 (OUTLIER) cc_final: 0.6646 (m-80) REVERT: v 80 HIS cc_start: 0.8516 (t-90) cc_final: 0.7446 (t-90) REVERT: v 83 LYS cc_start: 0.8520 (mttt) cc_final: 0.8295 (mttp) REVERT: w 36 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.7917 (pt0) REVERT: w 62 LYS cc_start: 0.8433 (mttm) cc_final: 0.8109 (mmtp) REVERT: w 66 GLU cc_start: 0.8046 (OUTLIER) cc_final: 0.7375 (tm-30) REVERT: x 2 ARG cc_start: 0.7970 (mtt90) cc_final: 0.7635 (mtt90) REVERT: x 16 ASN cc_start: 0.8374 (t0) cc_final: 0.8162 (t0) REVERT: x 17 ARG cc_start: 0.8721 (mmm-85) cc_final: 0.8306 (mmm160) REVERT: y 29 ARG cc_start: 0.8920 (tpt-90) cc_final: 0.8663 (tpt-90) REVERT: y 48 ARG cc_start: 0.8825 (mmt-90) cc_final: 0.8404 (mmt-90) REVERT: y 52 ARG cc_start: 0.7788 (ttm110) cc_final: 0.7353 (ttm110) REVERT: z 24 LEU cc_start: 0.9279 (tp) cc_final: 0.8993 (tp) REVERT: z 53 MET cc_start: 0.8688 (ptm) cc_final: 0.8473 (ptp) REVERT: B 11 LYS cc_start: 0.8134 (tttt) cc_final: 0.7744 (tppt) REVERT: C 6 GLU cc_start: 0.6965 (OUTLIER) cc_final: 0.6458 (pm20) REVERT: C 44 GLN cc_start: 0.6843 (tp40) cc_final: 0.5811 (tp40) REVERT: D 1 MET cc_start: 0.7749 (OUTLIER) cc_final: 0.6781 (ppp) REVERT: D 19 ARG cc_start: 0.9022 (ttm-80) cc_final: 0.8714 (ttm-80) REVERT: D 26 ASN cc_start: 0.8528 (m-40) cc_final: 0.8258 (m-40) REVERT: E 27 ASN cc_start: 0.8542 (m-40) cc_final: 0.8116 (t0) REVERT: E 61 LEU cc_start: 0.8669 (mt) cc_final: 0.8351 (mt) REVERT: E 62 PRO cc_start: 0.9024 (Cg_endo) cc_final: 0.8767 (Cg_exo) REVERT: F 1 MET cc_start: 0.8090 (tpp) cc_final: 0.7209 (tpt) REVERT: F 30 GLU cc_start: 0.6763 (tp30) cc_final: 0.6521 (tp30) REVERT: G 15 PHE cc_start: 0.7717 (m-80) cc_final: 0.7247 (m-80) REVERT: G 29 PHE cc_start: 0.6593 (m-80) cc_final: 0.6388 (m-80) REVERT: G 68 PHE cc_start: 0.8566 (m-80) cc_final: 0.8350 (m-80) REVERT: G 92 ASN cc_start: 0.8540 (p0) cc_final: 0.7818 (p0) REVERT: G 93 HIS cc_start: 0.7881 (m170) cc_final: 0.7180 (m90) REVERT: G 99 MET cc_start: 0.8734 (mtt) cc_final: 0.8124 (mpp) REVERT: G 108 GLN cc_start: 0.8947 (tm-30) cc_final: 0.8686 (pp30) REVERT: G 109 SER cc_start: 0.8822 (m) cc_final: 0.8301 (p) REVERT: G 114 LYS cc_start: 0.9108 (mttm) cc_final: 0.8603 (tptt) REVERT: G 117 GLU cc_start: 0.9313 (pp20) cc_final: 0.9030 (pp20) REVERT: G 153 MET cc_start: 0.8513 (OUTLIER) cc_final: 0.7602 (ttm) REVERT: G 180 ILE cc_start: 0.7974 (mt) cc_final: 0.7726 (mp) REVERT: G 199 ILE cc_start: 0.7719 (mm) cc_final: 0.7495 (mm) REVERT: G 222 GLU cc_start: 0.8892 (tm-30) cc_final: 0.8354 (tm-30) REVERT: H 31 ASN cc_start: 0.6711 (t0) cc_final: 0.6412 (t0) REVERT: H 39 ARG cc_start: 0.8352 (ttm170) cc_final: 0.7876 (mmm-85) REVERT: H 58 ARG cc_start: 0.7674 (mtt90) cc_final: 0.6885 (mtt90) REVERT: H 104 GLU cc_start: 0.8463 (pp20) cc_final: 0.7940 (tm-30) REVERT: H 133 MET cc_start: 0.8940 (ptt) cc_final: 0.8700 (pmm) REVERT: H 184 ASN cc_start: 0.7445 (t0) cc_final: 0.6541 (t0) REVERT: I 49 ASP cc_start: 0.8341 (p0) cc_final: 0.7987 (p0) REVERT: I 62 ARG cc_start: 0.8504 (mpt180) cc_final: 0.8244 (mtt90) REVERT: I 73 ASN cc_start: 0.9380 (m-40) cc_final: 0.8967 (m110) REVERT: I 77 GLU cc_start: 0.8981 (tp30) cc_final: 0.8572 (tp30) REVERT: I 93 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8648 (mt) REVERT: I 123 MET cc_start: 0.5883 (mmp) cc_final: 0.5641 (mmp) REVERT: J 18 ASN cc_start: 0.7307 (t0) cc_final: 0.6782 (t0) REVERT: J 61 LYS cc_start: 0.8955 (mtpt) cc_final: 0.8688 (mmmt) REVERT: J 92 ARG cc_start: 0.7285 (OUTLIER) cc_final: 0.6858 (mmp-170) REVERT: J 110 MET cc_start: 0.8569 (tpp) cc_final: 0.8349 (tpp) REVERT: J 125 LYS cc_start: 0.7340 (mmtt) cc_final: 0.7042 (mmtp) REVERT: J 147 ASN cc_start: 0.7849 (p0) cc_final: 0.7554 (p0) REVERT: K 1 MET cc_start: 0.6058 (mpp) cc_final: 0.5608 (mpp) REVERT: K 2 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7740 (mtt180) REVERT: K 5 GLU cc_start: 0.6744 (mp0) cc_final: 0.6454 (tm-30) REVERT: K 6 ILE cc_start: 0.8511 (OUTLIER) cc_final: 0.8108 (mp) REVERT: K 62 MET cc_start: 0.8251 (mtp) cc_final: 0.7781 (mtt) REVERT: K 69 GLU cc_start: 0.9135 (tp30) cc_final: 0.8885 (tp30) REVERT: K 72 ASP cc_start: 0.8614 (OUTLIER) cc_final: 0.8135 (p0) REVERT: K 73 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8647 (mm-30) REVERT: L 27 ASN cc_start: 0.8829 (m110) cc_final: 0.7940 (m-40) REVERT: L 115 MET cc_start: 0.9065 (tpt) cc_final: 0.8713 (ttt) REVERT: M 26 MET cc_start: 0.8600 (ptp) cc_final: 0.8317 (mpp) REVERT: M 126 CYS cc_start: 0.8419 (p) cc_final: 0.7826 (m) REVERT: N 74 GLN cc_start: 0.8433 (mt0) cc_final: 0.7671 (mm-40) REVERT: N 109 GLN cc_start: 0.8203 (mp10) cc_final: 0.7930 (mp10) REVERT: N 119 LYS cc_start: 0.7658 (ptpt) cc_final: 0.7342 (pttt) REVERT: N 121 ARG cc_start: 0.7812 (tpp80) cc_final: 0.7154 (tpp80) REVERT: N 128 LYS cc_start: 0.7661 (tppp) cc_final: 0.7083 (ttpt) REVERT: O 37 ARG cc_start: 0.7477 (tpp-160) cc_final: 0.6929 (tpt170) REVERT: O 89 ARG cc_start: 0.8359 (OUTLIER) cc_final: 0.7957 (pmt-80) REVERT: P 56 LYS cc_start: 0.8223 (ttpt) cc_final: 0.7465 (ttpt) REVERT: P 104 PHE cc_start: 0.8304 (m-80) cc_final: 0.7561 (m-80) REVERT: Q 4 ASN cc_start: 0.8533 (t0) cc_final: 0.8239 (t0) REVERT: R 30 LYS cc_start: 0.9311 (pptt) cc_final: 0.9077 (pptt) REVERT: R 77 LYS cc_start: 0.9333 (mmmt) cc_final: 0.9060 (tppt) REVERT: S 19 TYR cc_start: 0.8348 (m-80) cc_final: 0.8121 (m-10) REVERT: S 40 ARG cc_start: 0.7100 (OUTLIER) cc_final: 0.6604 (ptm-80) REVERT: S 42 ASN cc_start: 0.9754 (t0) cc_final: 0.9342 (p0) REVERT: T 25 GLU cc_start: 0.7207 (OUTLIER) cc_final: 0.6935 (pm20) REVERT: T 88 ARG cc_start: 0.5450 (OUTLIER) cc_final: 0.3738 (mmp80) REVERT: U 35 ARG cc_start: 0.8811 (ptt90) cc_final: 0.8573 (ptt90) REVERT: U 46 LYS cc_start: 0.7226 (ptpp) cc_final: 0.6780 (mttm) REVERT: U 51 ARG cc_start: 0.8676 (ttm-80) cc_final: 0.8138 (ttm110) REVERT: V 16 MET cc_start: 0.7273 (ptp) cc_final: 0.6387 (ptp) REVERT: V 17 GLU cc_start: 0.8340 (tt0) cc_final: 0.8057 (tt0) REVERT: V 61 ARG cc_start: 0.7574 (ptt-90) cc_final: 0.7231 (ptt-90) REVERT: V 71 SER cc_start: 0.8768 (OUTLIER) cc_final: 0.8450 (t) REVERT: W 47 ARG cc_start: 0.7282 (mmt180) cc_final: 0.6573 (mmt180) REVERT: X 43 MET cc_start: 0.7489 (mpp) cc_final: 0.7026 (mpp) REVERT: X 72 GLU cc_start: 0.8546 (mm-30) cc_final: 0.7723 (tp30) REVERT: Y 23 ARG cc_start: 0.7658 (mmm160) cc_final: 0.7430 (mmm160) REVERT: Y 27 MET cc_start: 0.9368 (tpp) cc_final: 0.9077 (tpp) REVERT: Y 28 ARG cc_start: 0.9188 (mtt90) cc_final: 0.8479 (mtm180) REVERT: Y 67 HIS cc_start: 0.8308 (t-90) cc_final: 0.7898 (t-170) REVERT: a 198 LYS cc_start: 0.4395 (mmtt) cc_final: 0.4133 (mmtt) REVERT: 8 99 MET cc_start: 0.2704 (tpp) cc_final: 0.1045 (tpp) REVERT: 8 113 MET cc_start: 0.3420 (ppp) cc_final: 0.3026 (ppp) REVERT: 8 140 MET cc_start: 0.7473 (mmm) cc_final: 0.6915 (mtt) REVERT: 8 211 PHE cc_start: 0.6974 (t80) cc_final: 0.6601 (t80) REVERT: 7 101 PHE cc_start: 0.8852 (t80) cc_final: 0.8446 (t80) outliers start: 360 outliers final: 278 residues processed: 1791 average time/residue: 1.4140 time to fit residues: 4359.2880 Evaluate side-chains 1850 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 1543 time to evaluate : 6.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 148 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 170 ARG Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 168 LEU Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 108 PHE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 58 ASN Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 124 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 99 LYS Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 59 ILE Chi-restraints excluded: chain r residue 73 LYS Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain s residue 77 ASP Chi-restraints excluded: chain s residue 105 VAL Chi-restraints excluded: chain t residue 5 GLU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 18 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain u residue 101 THR Chi-restraints excluded: chain v residue 20 LEU Chi-restraints excluded: chain v residue 57 TYR Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 46 LYS Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 122 ASP Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 61 LYS Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 105 ILE Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain M residue 15 ASN Chi-restraints excluded: chain M residue 17 GLN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 70 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 51 VAL Chi-restraints excluded: chain O residue 89 ARG Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 33 ILE 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 117 HIS Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 40 ARG Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 67 ASP Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 21 VAL Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 32 LYS Chi-restraints excluded: chain Y residue 47 GLN Chi-restraints excluded: chain Y residue 50 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 218 MET Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 50 ILE Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 155 ARG Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 212 LEU Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 337 ASP Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 960 optimal weight: 10.0000 chunk 1011 optimal weight: 10.0000 chunk 922 optimal weight: 10.0000 chunk 983 optimal weight: 10.0000 chunk 1010 optimal weight: 10.0000 chunk 591 optimal weight: 10.0000 chunk 428 optimal weight: 6.9990 chunk 772 optimal weight: 10.0000 chunk 301 optimal weight: 8.9990 chunk 888 optimal weight: 10.0000 chunk 930 optimal weight: 10.0000 overall best weight: 9.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN l 38 GLN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 65 GLN ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** 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 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** T 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8187 moved from start: 0.5259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.104 166266 Z= 0.409 Angle : 0.809 14.317 248337 Z= 0.408 Chirality : 0.043 0.460 31707 Planarity : 0.006 0.095 13619 Dihedral : 23.908 179.441 82205 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 31.45 Ramachandran Plot: Outliers : 0.11 % Allowed : 11.98 % Favored : 87.91 % Rotamer: Outliers : 7.29 % Allowed : 28.49 % Favored : 64.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.63 (0.10), residues: 6301 helix: -0.89 (0.11), residues: 1919 sheet: -1.67 (0.15), residues: 1106 loop : -2.32 (0.10), residues: 3276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.003 TRP d 60 HIS 0.018 0.002 HIS Z 55 PHE 0.030 0.003 PHE G 197 TYR 0.047 0.003 TYR L 43 ARG 0.021 0.001 ARG d 67 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1920 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 1539 time to evaluate : 6.719 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: b 17 LYS cc_start: 0.8020 (ptmm) cc_final: 0.7591 (ptpp) REVERT: b 132 ARG cc_start: 0.8713 (OUTLIER) cc_final: 0.8283 (tmt170) REVERT: b 216 ARG cc_start: 0.8189 (OUTLIER) cc_final: 0.7593 (tpp80) REVERT: c 62 LYS cc_start: 0.8389 (mmmm) cc_final: 0.7942 (mmmm) REVERT: c 80 TRP cc_start: 0.8986 (m-90) cc_final: 0.8336 (m-90) REVERT: d 74 LYS cc_start: 0.9101 (mtmt) cc_final: 0.8806 (mtmm) REVERT: d 97 ASN cc_start: 0.8881 (OUTLIER) cc_final: 0.8645 (m-40) REVERT: d 136 GLN cc_start: 0.8850 (tp-100) cc_final: 0.8538 (tp-100) REVERT: d 195 GLN cc_start: 0.8679 (mt0) cc_final: 0.8417 (mm110) REVERT: e 18 GLU cc_start: 0.8708 (mt-10) cc_final: 0.8346 (mt-10) REVERT: e 65 LEU cc_start: 0.8805 (tp) cc_final: 0.8489 (tp) REVERT: e 82 TYR cc_start: 0.8508 (t80) cc_final: 0.8212 (t80) REVERT: e 113 PHE cc_start: 0.8429 (t80) cc_final: 0.7761 (t80) REVERT: e 129 MET cc_start: 0.9219 (ptp) cc_final: 0.8736 (ppp) REVERT: e 133 GLU cc_start: 0.6841 (pm20) cc_final: 0.6557 (pm20) REVERT: f 59 ASP cc_start: 0.8991 (t0) cc_final: 0.8765 (t0) REVERT: f 114 HIS cc_start: 0.7826 (t70) cc_final: 0.7287 (t-90) REVERT: g 8 LYS cc_start: 0.7092 (tptm) cc_final: 0.6438 (tptp) REVERT: g 35 LYS cc_start: 0.9148 (mttp) cc_final: 0.8784 (mmtp) REVERT: h 86 MET cc_start: 0.7179 (mmm) cc_final: 0.6466 (tpp) REVERT: i 133 ARG cc_start: 0.8302 (ttm170) cc_final: 0.7423 (ttp-110) REVERT: j 16 TYR cc_start: 0.8228 (m-80) cc_final: 0.7918 (m-80) REVERT: j 31 GLU cc_start: 0.8360 (tm-30) cc_final: 0.7670 (tm-30) REVERT: j 32 LEU cc_start: 0.9141 (mt) cc_final: 0.8644 (mt) REVERT: j 108 MET cc_start: 0.7832 (OUTLIER) cc_final: 0.7610 (mtt) REVERT: k 6 THR cc_start: 0.8877 (m) cc_final: 0.8627 (m) REVERT: k 56 ASP cc_start: 0.8430 (t0) cc_final: 0.8176 (t0) REVERT: k 116 ILE cc_start: 0.9319 (pt) cc_final: 0.9074 (mp) REVERT: l 38 GLN cc_start: 0.8913 (tp-100) cc_final: 0.8398 (tp40) REVERT: l 48 ARG cc_start: 0.8237 (mtm-85) cc_final: 0.7858 (mtm-85) REVERT: m 1 MET cc_start: 0.8149 (tpp) cc_final: 0.7715 (tpp) REVERT: m 47 GLU cc_start: 0.8753 (tp30) cc_final: 0.8480 (tp30) REVERT: m 97 GLN cc_start: 0.8628 (mt0) cc_final: 0.8188 (mt0) REVERT: n 20 MET cc_start: 0.7358 (ttm) cc_final: 0.7056 (ttm) REVERT: n 44 LEU cc_start: 0.8656 (tp) cc_final: 0.8394 (tp) REVERT: n 46 ARG cc_start: 0.8947 (mtm110) cc_final: 0.8718 (mtm110) REVERT: n 99 LYS cc_start: 0.8543 (OUTLIER) cc_final: 0.8019 (mtmm) REVERT: n 112 TYR cc_start: 0.8340 (OUTLIER) cc_final: 0.7502 (m-10) REVERT: n 114 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7207 (pm20) REVERT: o 85 LYS cc_start: 0.8755 (tptp) cc_final: 0.8363 (tptp) REVERT: o 98 GLN cc_start: 0.8329 (tp-100) cc_final: 0.7837 (tp-100) REVERT: o 104 GLN cc_start: 0.8213 (tp-100) cc_final: 0.7746 (tp-100) REVERT: p 23 ASP cc_start: 0.7706 (m-30) cc_final: 0.7140 (m-30) REVERT: p 43 GLU cc_start: 0.8695 (OUTLIER) cc_final: 0.8417 (pp20) REVERT: q 31 TYR cc_start: 0.8500 (t80) cc_final: 0.8136 (t80) REVERT: q 60 TRP cc_start: 0.9146 (m-10) cc_final: 0.8616 (m-10) REVERT: r 16 GLU cc_start: 0.7847 (tt0) cc_final: 0.7302 (tp30) REVERT: r 62 GLU cc_start: 0.7940 (tm-30) cc_final: 0.7486 (tm-30) REVERT: r 85 LYS cc_start: 0.8662 (mttt) cc_final: 0.8358 (mtpp) REVERT: s 1 MET cc_start: 0.8466 (mmm) cc_final: 0.8159 (mmm) REVERT: s 31 GLN cc_start: 0.9170 (tm-30) cc_final: 0.8742 (tm-30) REVERT: t 5 GLU cc_start: 0.8572 (OUTLIER) cc_final: 0.8039 (pm20) REVERT: t 8 LEU cc_start: 0.9521 (mm) cc_final: 0.9276 (mm) REVERT: t 29 THR cc_start: 0.9352 (OUTLIER) cc_final: 0.8983 (p) REVERT: t 37 ASP cc_start: 0.8365 (m-30) cc_final: 0.7995 (m-30) REVERT: t 54 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7567 (pm20) REVERT: u 45 GLN cc_start: 0.8206 (tm-30) cc_final: 0.7389 (tm-30) REVERT: v 2 PHE cc_start: 0.7053 (m-80) cc_final: 0.6748 (m-10) REVERT: v 30 ILE cc_start: 0.8646 (mm) cc_final: 0.8351 (pt) REVERT: v 46 LYS cc_start: 0.9604 (mmtp) cc_final: 0.9279 (mmmt) REVERT: v 57 TYR cc_start: 0.8107 (OUTLIER) cc_final: 0.6634 (m-80) REVERT: v 80 HIS cc_start: 0.8544 (t-90) cc_final: 0.7958 (t-90) REVERT: w 21 ARG cc_start: 0.8952 (tpp80) cc_final: 0.8639 (mmp80) REVERT: w 35 ARG cc_start: 0.8445 (ttm170) cc_final: 0.8164 (ttm170) REVERT: w 36 GLN cc_start: 0.8680 (OUTLIER) cc_final: 0.7673 (pt0) REVERT: w 62 LYS cc_start: 0.8504 (mttm) cc_final: 0.8215 (mmtp) REVERT: w 66 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7184 (tm-30) REVERT: x 2 ARG cc_start: 0.8057 (mtt90) cc_final: 0.7690 (mtt90) REVERT: x 16 ASN cc_start: 0.8439 (t0) cc_final: 0.8226 (t0) REVERT: x 17 ARG cc_start: 0.8818 (mmm-85) cc_final: 0.8458 (mmm160) REVERT: y 29 ARG cc_start: 0.9002 (tpt-90) cc_final: 0.8744 (tpt-90) REVERT: y 43 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.8927 (tt) REVERT: y 52 ARG cc_start: 0.7778 (ttm110) cc_final: 0.7349 (ttm110) REVERT: z 24 LEU cc_start: 0.9279 (tp) cc_final: 0.9012 (tp) REVERT: z 53 MET cc_start: 0.8780 (ptm) cc_final: 0.8552 (ptp) REVERT: B 36 LYS cc_start: 0.8549 (mtpp) cc_final: 0.8284 (ptpt) REVERT: C 6 GLU cc_start: 0.6807 (OUTLIER) cc_final: 0.6143 (pm20) REVERT: C 35 LEU cc_start: 0.8667 (mt) cc_final: 0.8346 (mt) REVERT: D 1 MET cc_start: 0.7891 (OUTLIER) cc_final: 0.6792 (ppp) REVERT: D 19 ARG cc_start: 0.9060 (ttm-80) cc_final: 0.8719 (ttm-80) REVERT: E 27 ASN cc_start: 0.8528 (m-40) cc_final: 0.8132 (t0) REVERT: E 34 LYS cc_start: 0.8818 (ptpt) cc_final: 0.8497 (ptmt) REVERT: E 53 ASP cc_start: 0.8470 (OUTLIER) cc_final: 0.8091 (p0) REVERT: E 61 LEU cc_start: 0.8740 (mt) cc_final: 0.8475 (mt) REVERT: E 62 PRO cc_start: 0.9187 (Cg_endo) cc_final: 0.8976 (Cg_exo) REVERT: F 1 MET cc_start: 0.8144 (tpp) cc_final: 0.7216 (tpt) REVERT: F 30 GLU cc_start: 0.6782 (tp30) cc_final: 0.6535 (tp30) REVERT: G 15 PHE cc_start: 0.7607 (m-80) cc_final: 0.7142 (m-80) REVERT: G 29 PHE cc_start: 0.6833 (m-80) cc_final: 0.6618 (m-80) REVERT: G 68 PHE cc_start: 0.8485 (m-80) cc_final: 0.8240 (m-80) REVERT: G 92 ASN cc_start: 0.8608 (p0) cc_final: 0.7831 (p0) REVERT: G 93 HIS cc_start: 0.7930 (m170) cc_final: 0.7297 (m90) REVERT: G 108 GLN cc_start: 0.8983 (tm-30) cc_final: 0.8692 (pp30) REVERT: G 109 SER cc_start: 0.8904 (m) cc_final: 0.8342 (p) REVERT: G 114 LYS cc_start: 0.9179 (mttm) cc_final: 0.8646 (tptt) REVERT: G 117 GLU cc_start: 0.9336 (pp20) cc_final: 0.9075 (pp20) REVERT: G 153 MET cc_start: 0.8435 (OUTLIER) cc_final: 0.7893 (ttm) REVERT: G 180 ILE cc_start: 0.7960 (mt) cc_final: 0.7688 (mp) REVERT: G 222 GLU cc_start: 0.8901 (tm-30) cc_final: 0.8347 (tm-30) REVERT: H 31 ASN cc_start: 0.6862 (t0) cc_final: 0.6595 (t0) REVERT: H 39 ARG cc_start: 0.8430 (ttm170) cc_final: 0.8004 (mmm-85) REVERT: H 87 ARG cc_start: 0.9405 (ptm-80) cc_final: 0.9123 (ttp80) REVERT: H 104 GLU cc_start: 0.8385 (pp20) cc_final: 0.7873 (tm-30) REVERT: H 133 MET cc_start: 0.8844 (ptt) cc_final: 0.8591 (pmm) REVERT: H 184 ASN cc_start: 0.7499 (t0) cc_final: 0.6545 (t0) REVERT: I 49 ASP cc_start: 0.8357 (p0) cc_final: 0.8037 (p0) REVERT: I 53 GLN cc_start: 0.8172 (mt0) cc_final: 0.7940 (mt0) REVERT: I 62 ARG cc_start: 0.8560 (mpt180) cc_final: 0.8283 (mtt90) REVERT: I 73 ASN cc_start: 0.9371 (m-40) cc_final: 0.8992 (m110) REVERT: I 77 GLU cc_start: 0.9026 (tp30) cc_final: 0.8589 (tp30) REVERT: I 93 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8775 (mt) REVERT: I 177 MET cc_start: 0.5207 (mmp) cc_final: 0.4270 (mtp) REVERT: J 18 ASN cc_start: 0.7268 (t0) cc_final: 0.6766 (t0) REVERT: J 22 LYS cc_start: 0.6826 (tptp) cc_final: 0.6491 (tptt) REVERT: J 61 LYS cc_start: 0.8984 (mtpt) cc_final: 0.8738 (mmmt) REVERT: J 63 MET cc_start: 0.8607 (tmm) cc_final: 0.8374 (tmm) REVERT: J 92 ARG cc_start: 0.7401 (OUTLIER) cc_final: 0.6737 (mmt180) REVERT: J 110 MET cc_start: 0.8661 (tpp) cc_final: 0.8398 (tpp) REVERT: J 125 LYS cc_start: 0.7310 (mmtt) cc_final: 0.7030 (mmtp) REVERT: J 143 LEU cc_start: 0.8756 (mm) cc_final: 0.8506 (mm) REVERT: K 5 GLU cc_start: 0.6754 (mp0) cc_final: 0.6462 (tm-30) REVERT: K 6 ILE cc_start: 0.8621 (OUTLIER) cc_final: 0.8193 (mp) REVERT: K 21 MET cc_start: 0.9272 (OUTLIER) cc_final: 0.9070 (pmm) REVERT: K 24 ARG cc_start: 0.8558 (ttm110) cc_final: 0.7901 (ptp90) REVERT: K 62 MET cc_start: 0.8239 (mtp) cc_final: 0.7738 (mtt) REVERT: K 73 GLU cc_start: 0.8788 (mt-10) cc_final: 0.8508 (mm-30) REVERT: L 27 ASN cc_start: 0.8864 (OUTLIER) cc_final: 0.8122 (m-40) REVERT: L 32 ASP cc_start: 0.8228 (m-30) cc_final: 0.8012 (m-30) REVERT: L 115 MET cc_start: 0.9065 (tpt) cc_final: 0.8789 (tpp) REVERT: M 87 ARG cc_start: 0.7155 (mmm-85) cc_final: 0.6953 (mmm-85) REVERT: M 126 CYS cc_start: 0.8411 (p) cc_final: 0.8038 (m) REVERT: N 128 LYS cc_start: 0.7719 (tppp) cc_final: 0.7100 (ttpt) REVERT: O 37 ARG cc_start: 0.7411 (tpp-160) cc_final: 0.6831 (tpt170) REVERT: P 56 LYS cc_start: 0.8140 (ttpt) cc_final: 0.7352 (ttpt) REVERT: P 99 LEU cc_start: 0.8957 (tp) cc_final: 0.8614 (tp) REVERT: P 104 PHE cc_start: 0.8354 (m-80) cc_final: 0.7623 (m-80) REVERT: Q 4 ASN cc_start: 0.8670 (t0) cc_final: 0.8351 (t0) REVERT: R 30 LYS cc_start: 0.9319 (pptt) cc_final: 0.9106 (pptt) REVERT: R 77 LYS cc_start: 0.9403 (mmmt) cc_final: 0.9112 (tppt) REVERT: S 5 MET cc_start: 0.7804 (mmm) cc_final: 0.7489 (mmm) REVERT: S 19 TYR cc_start: 0.8242 (m-80) cc_final: 0.7989 (m-10) REVERT: S 40 ARG cc_start: 0.7045 (OUTLIER) cc_final: 0.6444 (ptm-80) REVERT: S 89 ARG cc_start: 0.7277 (tpm170) cc_final: 0.5832 (mtt-85) REVERT: T 25 GLU cc_start: 0.7382 (OUTLIER) cc_final: 0.6631 (mp0) REVERT: T 34 GLN cc_start: 0.8633 (tt0) cc_final: 0.8185 (pp30) REVERT: T 52 ARG cc_start: 0.8088 (tpp80) cc_final: 0.7630 (tpp80) REVERT: T 88 ARG cc_start: 0.5188 (OUTLIER) cc_final: 0.3413 (mmp80) REVERT: U 35 ARG cc_start: 0.8847 (ptt90) cc_final: 0.8562 (ptt90) REVERT: U 39 PHE cc_start: 0.7372 (t80) cc_final: 0.7079 (t80) REVERT: U 46 LYS cc_start: 0.7387 (ptpp) cc_final: 0.7127 (mttm) REVERT: V 16 MET cc_start: 0.7499 (ptp) cc_final: 0.6579 (ptp) REVERT: V 61 ARG cc_start: 0.7590 (ptt-90) cc_final: 0.7027 (ptt-90) REVERT: V 71 SER cc_start: 0.8714 (OUTLIER) cc_final: 0.8311 (t) REVERT: X 43 MET cc_start: 0.7482 (mpp) cc_final: 0.6939 (mpp) REVERT: X 72 GLU cc_start: 0.8566 (mm-30) cc_final: 0.7681 (tp30) REVERT: Y 23 ARG cc_start: 0.7790 (mmm160) cc_final: 0.7551 (mmm160) REVERT: Y 27 MET cc_start: 0.9381 (tpp) cc_final: 0.9042 (tpp) REVERT: Y 28 ARG cc_start: 0.9211 (mtt90) cc_final: 0.8522 (mtm180) REVERT: Y 67 HIS cc_start: 0.8415 (t-90) cc_final: 0.7997 (t-170) REVERT: a 198 LYS cc_start: 0.4415 (mmtt) cc_final: 0.4129 (mmtt) REVERT: 8 99 MET cc_start: 0.3333 (tpp) cc_final: 0.1618 (tpp) REVERT: 8 113 MET cc_start: 0.3571 (ppp) cc_final: 0.3214 (ppp) REVERT: 8 140 MET cc_start: 0.7249 (mmm) cc_final: 0.6608 (mtt) REVERT: 8 211 PHE cc_start: 0.7017 (t80) cc_final: 0.6648 (t80) REVERT: 7 101 PHE cc_start: 0.8901 (t80) cc_final: 0.8696 (t80) outliers start: 381 outliers final: 319 residues processed: 1740 average time/residue: 1.3649 time to fit residues: 4068.6755 Evaluate side-chains 1859 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1512 time to evaluate : 6.799 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 216 ARG Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 98 VAL Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 84 THR Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 154 ASP Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 27 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 168 LEU Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 108 PHE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 128 ILE Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 124 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain k residue 61 VAL Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 98 LEU Chi-restraints excluded: chain n residue 99 LYS Chi-restraints excluded: chain n residue 100 CYS Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 7 LEU Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain r residue 73 LYS Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 29 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain t residue 5 GLU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 18 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 57 TYR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain D residue 10 LEU Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 46 LYS Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain G residue 48 MET Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 122 ASP Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 61 LYS Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 164 THR Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 21 MET Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 76 THR Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 27 ASN Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 34 LYS Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain M residue 8 ASP Chi-restraints excluded: chain M residue 15 ASN Chi-restraints excluded: chain M residue 17 GLN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 70 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 50 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 33 ILE 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 107 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 117 HIS Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 55 LEU Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 40 ARG Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 32 LYS Chi-restraints excluded: chain Y residue 47 GLN Chi-restraints excluded: chain Y residue 50 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 165 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 218 MET Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 50 ILE Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 155 ARG Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 212 LEU Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 337 ASP Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 980 optimal weight: 20.0000 chunk 645 optimal weight: 10.0000 chunk 1039 optimal weight: 20.0000 chunk 634 optimal weight: 20.0000 chunk 493 optimal weight: 6.9990 chunk 722 optimal weight: 10.0000 chunk 1090 optimal weight: 5.9990 chunk 1004 optimal weight: 10.0000 chunk 868 optimal weight: 8.9990 chunk 90 optimal weight: 9.9990 chunk 670 optimal weight: 10.0000 overall best weight: 8.3992 ------------------------------------------------------------------------------- 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** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 29 HIS ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS T 45 HIS ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.5437 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.101 166266 Z= 0.383 Angle : 0.787 14.104 248337 Z= 0.398 Chirality : 0.043 0.459 31707 Planarity : 0.006 0.159 13619 Dihedral : 23.972 179.882 82201 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 30.05 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.06 % Favored : 88.78 % Rotamer: Outliers : 7.00 % Allowed : 29.12 % Favored : 63.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.10), residues: 6301 helix: -0.92 (0.11), residues: 1919 sheet: -1.67 (0.15), residues: 1071 loop : -2.35 (0.10), residues: 3311 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP d 60 HIS 0.016 0.002 HIS I 119 PHE 0.036 0.002 PHE e 99 TYR 0.030 0.003 TYR T 77 ARG 0.014 0.001 ARG Y 17 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12602 Ramachandran restraints generated. 6301 Oldfield, 0 Emsley, 6301 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1911 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 1545 time to evaluate : 6.699 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: b 132 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.8250 (tmt170) REVERT: b 193 GLU cc_start: 0.7001 (tp30) cc_final: 0.6518 (mm-30) REVERT: b 216 ARG cc_start: 0.8119 (OUTLIER) cc_final: 0.7548 (tpp80) REVERT: c 80 TRP cc_start: 0.8983 (m-90) cc_final: 0.8349 (m-90) REVERT: d 74 LYS cc_start: 0.9070 (mtmt) cc_final: 0.8775 (mtmm) REVERT: d 97 ASN cc_start: 0.8861 (OUTLIER) cc_final: 0.8633 (m-40) REVERT: d 136 GLN cc_start: 0.8824 (tp-100) cc_final: 0.8465 (tp-100) REVERT: d 195 GLN cc_start: 0.8647 (mt0) cc_final: 0.8341 (mm110) REVERT: e 18 GLU cc_start: 0.8707 (mt-10) cc_final: 0.8354 (mt-10) REVERT: e 49 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8288 (tp) REVERT: e 65 LEU cc_start: 0.8817 (tp) cc_final: 0.8485 (tp) REVERT: e 82 TYR cc_start: 0.8495 (t80) cc_final: 0.8214 (t80) REVERT: e 113 PHE cc_start: 0.8417 (t80) cc_final: 0.7750 (t80) REVERT: e 129 MET cc_start: 0.9216 (ptp) cc_final: 0.8741 (ppp) REVERT: e 133 GLU cc_start: 0.6863 (pm20) cc_final: 0.6578 (pm20) REVERT: f 59 ASP cc_start: 0.9008 (t0) cc_final: 0.8744 (t0) REVERT: f 114 HIS cc_start: 0.7834 (t70) cc_final: 0.7337 (t-90) REVERT: f 162 ARG cc_start: 0.8341 (mtp-110) cc_final: 0.7747 (mtp-110) REVERT: g 8 LYS cc_start: 0.7021 (tptm) cc_final: 0.6219 (tptp) REVERT: g 35 LYS cc_start: 0.9140 (mttp) cc_final: 0.8835 (mmtp) REVERT: h 86 MET cc_start: 0.7182 (mmm) cc_final: 0.6575 (tpp) REVERT: i 133 ARG cc_start: 0.8302 (ttm170) cc_final: 0.7637 (ttp-170) REVERT: j 16 TYR cc_start: 0.8241 (m-80) cc_final: 0.7934 (m-80) REVERT: j 31 GLU cc_start: 0.8310 (tm-30) cc_final: 0.7594 (tm-30) REVERT: j 32 LEU cc_start: 0.9143 (mt) cc_final: 0.8639 (mt) REVERT: j 108 MET cc_start: 0.7742 (OUTLIER) cc_final: 0.7540 (mtt) REVERT: k 6 THR cc_start: 0.8929 (m) cc_final: 0.8719 (m) REVERT: k 56 ASP cc_start: 0.8419 (t0) cc_final: 0.8146 (t0) REVERT: k 116 ILE cc_start: 0.9309 (pt) cc_final: 0.9068 (mp) REVERT: l 38 GLN cc_start: 0.8777 (tp-100) cc_final: 0.8426 (tp40) REVERT: l 48 ARG cc_start: 0.8191 (mtm-85) cc_final: 0.7809 (mtm-85) REVERT: m 1 MET cc_start: 0.8066 (tpp) cc_final: 0.7549 (tpp) REVERT: m 47 GLU cc_start: 0.8754 (tp30) cc_final: 0.8520 (tp30) REVERT: m 97 GLN cc_start: 0.8628 (mt0) cc_final: 0.8198 (mt0) REVERT: n 20 MET cc_start: 0.7459 (ttm) cc_final: 0.7008 (ttm) REVERT: n 46 ARG cc_start: 0.8967 (mtm110) cc_final: 0.8732 (mtm110) REVERT: n 99 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.7864 (mtmm) REVERT: n 112 TYR cc_start: 0.8290 (OUTLIER) cc_final: 0.7496 (m-80) REVERT: n 114 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7202 (pm20) REVERT: o 85 LYS cc_start: 0.8757 (tptp) cc_final: 0.8307 (tptp) REVERT: o 98 GLN cc_start: 0.8351 (tp-100) cc_final: 0.7843 (tp-100) REVERT: o 104 GLN cc_start: 0.8201 (tp-100) cc_final: 0.7696 (tp-100) REVERT: p 23 ASP cc_start: 0.7680 (m-30) cc_final: 0.7099 (m-30) REVERT: p 43 GLU cc_start: 0.8757 (OUTLIER) cc_final: 0.8428 (pp20) REVERT: q 31 TYR cc_start: 0.8462 (t80) cc_final: 0.8127 (t80) REVERT: q 60 TRP cc_start: 0.9113 (m-10) cc_final: 0.8654 (m-10) REVERT: r 16 GLU cc_start: 0.7959 (tt0) cc_final: 0.6938 (tp30) REVERT: r 34 GLU cc_start: 0.8633 (pm20) cc_final: 0.8222 (tp30) REVERT: r 62 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7522 (tm-30) REVERT: s 1 MET cc_start: 0.8443 (mmm) cc_final: 0.8117 (mmm) REVERT: s 31 GLN cc_start: 0.9162 (tm-30) cc_final: 0.8726 (tm-30) REVERT: t 5 GLU cc_start: 0.8692 (OUTLIER) cc_final: 0.8157 (pm20) REVERT: t 8 LEU cc_start: 0.9529 (mm) cc_final: 0.9288 (mm) REVERT: t 29 THR cc_start: 0.9353 (OUTLIER) cc_final: 0.8975 (p) REVERT: t 37 ASP cc_start: 0.8363 (m-30) cc_final: 0.8013 (m-30) REVERT: t 40 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8662 (mmmt) REVERT: t 54 GLU cc_start: 0.7818 (OUTLIER) cc_final: 0.7551 (pm20) REVERT: u 45 GLN cc_start: 0.8143 (tm-30) cc_final: 0.7374 (tm-30) REVERT: v 2 PHE cc_start: 0.6977 (m-80) cc_final: 0.6704 (m-10) REVERT: v 24 ASN cc_start: 0.8734 (OUTLIER) cc_final: 0.8271 (t0) REVERT: v 30 ILE cc_start: 0.8648 (mm) cc_final: 0.8408 (pt) REVERT: v 43 ASP cc_start: 0.8332 (t70) cc_final: 0.7977 (t0) REVERT: v 46 LYS cc_start: 0.9552 (mmtp) cc_final: 0.9253 (mmmt) REVERT: v 57 TYR cc_start: 0.8096 (OUTLIER) cc_final: 0.6618 (m-80) REVERT: v 80 HIS cc_start: 0.8558 (t-90) cc_final: 0.7487 (t-90) REVERT: v 83 LYS cc_start: 0.8542 (mttt) cc_final: 0.8296 (mttp) REVERT: w 35 ARG cc_start: 0.8434 (ttm170) cc_final: 0.8143 (ttm170) REVERT: w 36 GLN cc_start: 0.8702 (OUTLIER) cc_final: 0.7709 (pt0) REVERT: w 62 LYS cc_start: 0.8487 (mttm) cc_final: 0.8170 (mmtp) REVERT: w 66 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7194 (tm-30) REVERT: x 2 ARG cc_start: 0.8098 (mtt90) cc_final: 0.7791 (mtt90) REVERT: x 16 ASN cc_start: 0.8354 (t0) cc_final: 0.8128 (t0) REVERT: x 17 ARG cc_start: 0.8756 (mmm-85) cc_final: 0.8344 (mmm160) REVERT: x 35 HIS cc_start: 0.7966 (OUTLIER) cc_final: 0.7658 (t-90) REVERT: y 29 ARG cc_start: 0.9021 (tpt-90) cc_final: 0.8776 (tpt-90) REVERT: y 43 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.8957 (tt) REVERT: y 48 ARG cc_start: 0.8741 (OUTLIER) cc_final: 0.8404 (mmt-90) REVERT: y 52 ARG cc_start: 0.7745 (ttm110) cc_final: 0.7330 (ttm110) REVERT: z 24 LEU cc_start: 0.9309 (tp) cc_final: 0.8974 (tp) REVERT: z 53 MET cc_start: 0.8764 (ptm) cc_final: 0.8507 (ptp) REVERT: B 16 ARG cc_start: 0.8835 (mtm-85) cc_final: 0.8454 (ptp90) REVERT: B 36 LYS cc_start: 0.8595 (mtpp) cc_final: 0.8341 (ptpt) REVERT: C 6 GLU cc_start: 0.6879 (OUTLIER) cc_final: 0.6233 (pm20) REVERT: C 35 LEU cc_start: 0.8692 (mt) cc_final: 0.8296 (mt) REVERT: D 1 MET cc_start: 0.7824 (OUTLIER) cc_final: 0.6823 (ppp) REVERT: D 19 ARG cc_start: 0.9089 (ttm-80) cc_final: 0.8615 (ttm-80) REVERT: E 27 ASN cc_start: 0.8520 (m-40) cc_final: 0.8140 (t0) REVERT: E 34 LYS cc_start: 0.8810 (ptpt) cc_final: 0.8493 (ptmt) REVERT: E 53 ASP cc_start: 0.8353 (OUTLIER) cc_final: 0.8054 (p0) REVERT: E 61 LEU cc_start: 0.8721 (mt) cc_final: 0.8451 (mt) REVERT: E 62 PRO cc_start: 0.9194 (Cg_endo) cc_final: 0.8975 (Cg_exo) REVERT: F 1 MET cc_start: 0.8082 (tpp) cc_final: 0.7226 (tpt) REVERT: F 2 LYS cc_start: 0.7773 (OUTLIER) cc_final: 0.6196 (mptt) REVERT: F 30 GLU cc_start: 0.6791 (tp30) cc_final: 0.6526 (tp30) REVERT: G 15 PHE cc_start: 0.7706 (m-80) cc_final: 0.7236 (m-80) REVERT: G 68 PHE cc_start: 0.8479 (m-80) cc_final: 0.8241 (m-80) REVERT: G 92 ASN cc_start: 0.8578 (p0) cc_final: 0.7759 (p0) REVERT: G 93 HIS cc_start: 0.7955 (m170) cc_final: 0.7327 (m90) REVERT: G 108 GLN cc_start: 0.8977 (tm-30) cc_final: 0.8694 (pp30) REVERT: G 109 SER cc_start: 0.8867 (m) cc_final: 0.8293 (p) REVERT: G 114 LYS cc_start: 0.9176 (mttm) cc_final: 0.8677 (tptt) REVERT: G 153 MET cc_start: 0.8595 (OUTLIER) cc_final: 0.7951 (ttm) REVERT: G 180 ILE cc_start: 0.8072 (mt) cc_final: 0.7827 (mp) REVERT: G 222 GLU cc_start: 0.8827 (tm-30) cc_final: 0.8268 (tm-30) REVERT: H 31 ASN cc_start: 0.6846 (t0) cc_final: 0.6428 (t0) REVERT: H 39 ARG cc_start: 0.8405 (ttm170) cc_final: 0.7977 (mmm-85) REVERT: H 58 ARG cc_start: 0.7532 (mtt90) cc_final: 0.6620 (mtt90) REVERT: H 87 ARG cc_start: 0.9421 (ptm-80) cc_final: 0.9214 (ttp-110) REVERT: H 104 GLU cc_start: 0.8399 (pp20) cc_final: 0.7934 (tm-30) REVERT: H 133 MET cc_start: 0.8839 (ptt) cc_final: 0.8533 (pmm) REVERT: H 184 ASN cc_start: 0.7477 (t0) cc_final: 0.6500 (t0) REVERT: H 205 GLU cc_start: 0.8082 (mp0) cc_final: 0.7001 (tp30) REVERT: I 49 ASP cc_start: 0.8330 (p0) cc_final: 0.8073 (p0) REVERT: I 62 ARG cc_start: 0.8545 (mpt180) cc_final: 0.8296 (mtt90) REVERT: I 73 ASN cc_start: 0.9269 (m-40) cc_final: 0.8927 (m110) REVERT: I 76 LYS cc_start: 0.8866 (pttm) cc_final: 0.8524 (mtmm) REVERT: I 77 GLU cc_start: 0.9015 (tp30) cc_final: 0.8587 (tp30) REVERT: I 93 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8681 (mt) REVERT: I 153 ARG cc_start: 0.8043 (ttp-170) cc_final: 0.6970 (mtp180) REVERT: J 18 ASN cc_start: 0.7295 (t0) cc_final: 0.6756 (t0) REVERT: J 22 LYS cc_start: 0.7209 (tptp) cc_final: 0.6630 (tptt) REVERT: J 49 TYR cc_start: 0.6225 (t80) cc_final: 0.5883 (t80) REVERT: J 61 LYS cc_start: 0.8978 (mtpt) cc_final: 0.8735 (mmmt) REVERT: J 63 MET cc_start: 0.8616 (tmm) cc_final: 0.8350 (tmm) REVERT: J 92 ARG cc_start: 0.7404 (OUTLIER) cc_final: 0.6979 (mmp-170) REVERT: J 125 LYS cc_start: 0.7276 (mmtt) cc_final: 0.6989 (mmtp) REVERT: J 143 LEU cc_start: 0.8563 (mm) cc_final: 0.8283 (mm) REVERT: K 2 ARG cc_start: 0.8012 (OUTLIER) cc_final: 0.7763 (mtt-85) REVERT: K 5 GLU cc_start: 0.6848 (mp0) cc_final: 0.6344 (tm-30) REVERT: K 6 ILE cc_start: 0.8614 (OUTLIER) cc_final: 0.8249 (mp) REVERT: K 24 ARG cc_start: 0.8610 (ttm110) cc_final: 0.7944 (ptp90) REVERT: K 62 MET cc_start: 0.8285 (mtp) cc_final: 0.7832 (mtt) REVERT: K 73 GLU cc_start: 0.8712 (mt-10) cc_final: 0.8442 (mm-30) REVERT: L 27 ASN cc_start: 0.8922 (OUTLIER) cc_final: 0.8198 (m-40) REVERT: L 32 ASP cc_start: 0.8222 (m-30) cc_final: 0.8007 (m-30) REVERT: L 115 MET cc_start: 0.9084 (tpt) cc_final: 0.8660 (ttt) REVERT: M 126 CYS cc_start: 0.8374 (p) cc_final: 0.7986 (m) REVERT: N 122 ARG cc_start: 0.8652 (tpt-90) cc_final: 0.8149 (tpt-90) REVERT: N 128 LYS cc_start: 0.7729 (tppp) cc_final: 0.7466 (ttmm) REVERT: O 37 ARG cc_start: 0.7444 (tpp-160) cc_final: 0.6851 (tpt170) REVERT: P 56 LYS cc_start: 0.8152 (ttpt) cc_final: 0.7366 (ttpt) REVERT: Q 4 ASN cc_start: 0.8581 (t0) cc_final: 0.8285 (t0) REVERT: R 30 LYS cc_start: 0.9291 (pptt) cc_final: 0.9060 (pptt) REVERT: R 77 LYS cc_start: 0.9391 (mmmt) cc_final: 0.9129 (tppt) REVERT: S 5 MET cc_start: 0.7978 (mmm) cc_final: 0.7679 (mmm) REVERT: S 23 ARG cc_start: 0.7652 (tpp80) cc_final: 0.7064 (ptp-170) REVERT: S 40 ARG cc_start: 0.6745 (OUTLIER) cc_final: 0.6147 (ptm-80) REVERT: S 89 ARG cc_start: 0.7302 (tpm170) cc_final: 0.5836 (mtt-85) REVERT: T 25 GLU cc_start: 0.7368 (OUTLIER) cc_final: 0.6722 (mp0) REVERT: T 34 GLN cc_start: 0.8630 (tt0) cc_final: 0.8161 (pp30) REVERT: T 52 ARG cc_start: 0.7990 (tpp80) cc_final: 0.7551 (tpp80) REVERT: T 88 ARG cc_start: 0.5494 (OUTLIER) cc_final: 0.3801 (mmp80) REVERT: U 6 LEU cc_start: 0.9279 (mm) cc_final: 0.8669 (tp) REVERT: U 35 ARG cc_start: 0.8839 (ptt90) cc_final: 0.8559 (ptt90) REVERT: U 39 PHE cc_start: 0.7598 (t80) cc_final: 0.7171 (t80) REVERT: U 46 LYS cc_start: 0.7518 (ptpp) cc_final: 0.7204 (mttm) REVERT: U 51 ARG cc_start: 0.8238 (ttm-80) cc_final: 0.7867 (ttm110) REVERT: V 16 MET cc_start: 0.7490 (ptp) cc_final: 0.6677 (ptp) REVERT: V 17 GLU cc_start: 0.8244 (tt0) cc_final: 0.7940 (tt0) REVERT: V 61 ARG cc_start: 0.7591 (ptt-90) cc_final: 0.7144 (ptt-90) REVERT: V 71 SER cc_start: 0.8718 (OUTLIER) cc_final: 0.8373 (t) REVERT: W 47 ARG cc_start: 0.7347 (mmt180) cc_final: 0.6585 (mmt180) REVERT: X 19 GLU cc_start: 0.9475 (mm-30) cc_final: 0.9117 (mp0) REVERT: X 43 MET cc_start: 0.7510 (mpp) cc_final: 0.7086 (mpp) REVERT: X 72 GLU cc_start: 0.8490 (mm-30) cc_final: 0.7581 (tp30) REVERT: Y 23 ARG cc_start: 0.7721 (mmm160) cc_final: 0.7470 (mmm160) REVERT: Y 27 MET cc_start: 0.9399 (tpp) cc_final: 0.9162 (tpp) REVERT: Y 28 ARG cc_start: 0.9164 (mtt90) cc_final: 0.8382 (mtm180) REVERT: Y 67 HIS cc_start: 0.8459 (t-90) cc_final: 0.8097 (t-170) REVERT: a 198 LYS cc_start: 0.4405 (mmtt) cc_final: 0.4121 (mmtt) REVERT: 8 76 HIS cc_start: 0.8325 (OUTLIER) cc_final: 0.7920 (t-90) REVERT: 8 99 MET cc_start: 0.3339 (tpp) cc_final: 0.1369 (tpp) REVERT: 8 113 MET cc_start: 0.3689 (ppp) cc_final: 0.3376 (ppp) REVERT: 8 140 MET cc_start: 0.7209 (mmm) cc_final: 0.6580 (mtt) REVERT: 8 211 PHE cc_start: 0.7079 (t80) cc_final: 0.6683 (t80) REVERT: 7 101 PHE cc_start: 0.8879 (t80) cc_final: 0.8498 (t80) outliers start: 366 outliers final: 305 residues processed: 1736 average time/residue: 1.4852 time to fit residues: 4473.3338 Evaluate side-chains 1862 residues out of total 5226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 1522 time to evaluate : 7.051 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 5 CYS Chi-restraints excluded: chain b residue 16 VAL Chi-restraints excluded: chain b residue 19 VAL Chi-restraints excluded: chain b residue 48 ILE Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 132 ARG Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 140 VAL Chi-restraints excluded: chain b residue 156 SER Chi-restraints excluded: chain b residue 164 VAL Chi-restraints excluded: chain b residue 200 MET Chi-restraints excluded: chain b residue 215 VAL Chi-restraints excluded: chain b residue 216 ARG Chi-restraints excluded: chain b residue 219 VAL Chi-restraints excluded: chain b residue 227 VAL Chi-restraints excluded: chain b residue 256 THR Chi-restraints excluded: chain b residue 263 ASP Chi-restraints excluded: chain c residue 9 VAL Chi-restraints excluded: chain c residue 11 MET Chi-restraints excluded: chain c residue 22 ILE Chi-restraints excluded: chain c residue 25 THR Chi-restraints excluded: chain c residue 58 ASN Chi-restraints excluded: chain c residue 121 THR Chi-restraints excluded: chain c residue 122 VAL Chi-restraints excluded: chain c residue 129 THR Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 175 LEU Chi-restraints excluded: chain c residue 186 LEU Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 6 LYS Chi-restraints excluded: chain d residue 53 THR Chi-restraints excluded: chain d residue 73 ILE Chi-restraints excluded: chain d residue 97 ASN Chi-restraints excluded: chain d residue 100 MET Chi-restraints excluded: chain d residue 105 LEU Chi-restraints excluded: chain d residue 147 LEU Chi-restraints excluded: chain d residue 149 ILE Chi-restraints excluded: chain d residue 150 THR Chi-restraints excluded: chain d residue 169 VAL Chi-restraints excluded: chain d residue 170 ARG Chi-restraints excluded: chain d residue 186 VAL Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 24 VAL Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 126 ASN Chi-restraints excluded: chain e residue 135 ILE Chi-restraints excluded: chain e residue 151 LEU Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 164 GLU Chi-restraints excluded: chain e residue 168 LEU Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain f residue 9 VAL Chi-restraints excluded: chain f residue 15 ASP Chi-restraints excluded: chain f residue 19 ASN Chi-restraints excluded: chain f residue 46 ASP Chi-restraints excluded: chain f residue 88 LEU Chi-restraints excluded: chain f residue 108 PHE Chi-restraints excluded: chain f residue 140 ILE Chi-restraints excluded: chain f residue 154 GLU Chi-restraints excluded: chain f residue 165 ASP Chi-restraints excluded: chain g residue 3 VAL Chi-restraints excluded: chain g residue 7 ASP Chi-restraints excluded: chain g residue 17 ASP Chi-restraints excluded: chain g residue 37 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 54 LEU Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain g residue 110 VAL Chi-restraints excluded: chain g residue 138 VAL Chi-restraints excluded: chain h residue 3 LEU Chi-restraints excluded: chain h residue 128 THR Chi-restraints excluded: chain i residue 4 VAL Chi-restraints excluded: chain i residue 8 VAL Chi-restraints excluded: chain i residue 52 LEU Chi-restraints excluded: chain i residue 67 THR Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 35 ARG Chi-restraints excluded: chain j residue 40 HIS Chi-restraints excluded: chain j residue 67 ASN Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 80 HIS Chi-restraints excluded: chain j residue 81 ILE Chi-restraints excluded: chain j residue 84 ILE Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain j residue 108 MET Chi-restraints excluded: chain j residue 124 VAL Chi-restraints excluded: chain k residue 25 LEU Chi-restraints excluded: chain k residue 65 THR Chi-restraints excluded: chain k residue 118 LEU Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 46 VAL Chi-restraints excluded: chain l residue 61 LEU Chi-restraints excluded: chain l residue 73 ILE Chi-restraints excluded: chain l residue 81 ASP Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 110 VAL Chi-restraints excluded: chain l residue 128 THR Chi-restraints excluded: chain m residue 7 THR Chi-restraints excluded: chain m residue 12 MET Chi-restraints excluded: chain m residue 24 THR Chi-restraints excluded: chain m residue 42 THR Chi-restraints excluded: chain m residue 54 THR Chi-restraints excluded: chain m residue 58 LYS Chi-restraints excluded: chain m residue 63 ILE Chi-restraints excluded: chain m residue 70 ASP Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 93 VAL Chi-restraints excluded: chain m residue 106 ASP Chi-restraints excluded: chain n residue 11 ASN Chi-restraints excluded: chain n residue 13 ASN Chi-restraints excluded: chain n residue 15 SER Chi-restraints excluded: chain n residue 36 THR Chi-restraints excluded: chain n residue 37 THR Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 51 LEU Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 57 THR Chi-restraints excluded: chain n residue 65 LEU Chi-restraints excluded: chain n residue 98 LEU Chi-restraints excluded: chain n residue 99 LYS Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 112 TYR Chi-restraints excluded: chain n residue 114 GLU Chi-restraints excluded: chain o residue 27 VAL Chi-restraints excluded: chain o residue 49 VAL Chi-restraints excluded: chain p residue 2 ASN Chi-restraints excluded: chain p residue 16 VAL Chi-restraints excluded: chain p residue 29 VAL Chi-restraints excluded: chain p residue 31 VAL Chi-restraints excluded: chain p residue 43 GLU Chi-restraints excluded: chain p residue 47 ILE Chi-restraints excluded: chain p residue 69 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 96 LEU Chi-restraints excluded: chain p residue 102 ARG Chi-restraints excluded: chain q residue 16 ILE Chi-restraints excluded: chain q residue 17 LEU Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 39 ILE Chi-restraints excluded: chain q residue 79 ILE Chi-restraints excluded: chain q residue 82 LEU Chi-restraints excluded: chain q residue 97 ILE Chi-restraints excluded: chain q residue 99 VAL Chi-restraints excluded: chain q residue 106 THR Chi-restraints excluded: chain q residue 108 LEU Chi-restraints excluded: chain r residue 39 LEU Chi-restraints excluded: chain r residue 51 VAL Chi-restraints excluded: chain s residue 19 LEU Chi-restraints excluded: chain s residue 20 VAL Chi-restraints excluded: chain s residue 39 THR Chi-restraints excluded: chain s residue 45 VAL Chi-restraints excluded: chain s residue 69 LEU Chi-restraints excluded: chain s residue 72 THR Chi-restraints excluded: chain s residue 74 ILE Chi-restraints excluded: chain t residue 5 GLU Chi-restraints excluded: chain t residue 24 MET Chi-restraints excluded: chain t residue 29 THR Chi-restraints excluded: chain t residue 31 VAL Chi-restraints excluded: chain t residue 39 THR Chi-restraints excluded: chain t residue 40 LYS Chi-restraints excluded: chain t residue 54 GLU Chi-restraints excluded: chain t residue 55 VAL Chi-restraints excluded: chain u residue 7 ASP Chi-restraints excluded: chain u residue 11 ILE Chi-restraints excluded: chain u residue 18 LYS Chi-restraints excluded: chain u residue 27 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 82 VAL Chi-restraints excluded: chain u residue 95 PHE Chi-restraints excluded: chain v residue 24 ASN Chi-restraints excluded: chain v residue 57 TYR Chi-restraints excluded: chain v residue 59 GLU Chi-restraints excluded: chain v residue 62 THR Chi-restraints excluded: chain v residue 72 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 77 VAL Chi-restraints excluded: chain w residue 17 LEU Chi-restraints excluded: chain w residue 36 GLN Chi-restraints excluded: chain w residue 39 THR Chi-restraints excluded: chain w residue 47 VAL Chi-restraints excluded: chain w residue 66 GLU Chi-restraints excluded: chain w residue 73 ARG Chi-restraints excluded: chain x residue 18 SER Chi-restraints excluded: chain x residue 19 HIS Chi-restraints excluded: chain x residue 35 HIS Chi-restraints excluded: chain x residue 59 ASP Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 65 THR Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain y residue 48 ARG Chi-restraints excluded: chain z residue 7 THR Chi-restraints excluded: chain z residue 56 VAL Chi-restraints excluded: chain B residue 8 THR Chi-restraints excluded: chain B residue 26 SER Chi-restraints excluded: chain B residue 30 ASP Chi-restraints excluded: chain B residue 43 THR Chi-restraints excluded: chain B residue 52 LYS Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 21 THR Chi-restraints excluded: chain C residue 25 ASN Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 4 THR Chi-restraints excluded: chain E residue 22 LYS Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 46 LYS Chi-restraints excluded: chain E residue 49 VAL Chi-restraints excluded: chain E residue 53 ASP Chi-restraints excluded: chain F residue 2 LYS Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 122 ASP Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 169 HIS Chi-restraints excluded: chain G residue 203 ASP Chi-restraints excluded: chain H residue 61 LYS Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 190 THR Chi-restraints excluded: chain I residue 93 LEU Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 128 VAL Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 199 ILE Chi-restraints excluded: chain J residue 14 LEU Chi-restraints excluded: chain J residue 42 ASN Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 92 ARG Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain J residue 148 SER Chi-restraints excluded: chain K residue 2 ARG Chi-restraints excluded: chain K residue 6 ILE Chi-restraints excluded: chain K residue 7 VAL Chi-restraints excluded: chain K residue 39 LEU Chi-restraints excluded: chain K residue 52 ASN Chi-restraints excluded: chain K residue 72 ASP Chi-restraints excluded: chain K residue 85 ILE Chi-restraints excluded: chain L residue 11 ILE Chi-restraints excluded: chain L residue 27 ASN Chi-restraints excluded: chain L residue 30 MET Chi-restraints excluded: chain L residue 66 GLU Chi-restraints excluded: chain L residue 119 LEU Chi-restraints excluded: chain L residue 121 ASN Chi-restraints excluded: chain L residue 123 LEU Chi-restraints excluded: chain L residue 125 ASP Chi-restraints excluded: chain M residue 8 ASP Chi-restraints excluded: chain M residue 15 ASN Chi-restraints excluded: chain M residue 17 GLN Chi-restraints excluded: chain M residue 24 VAL Chi-restraints excluded: chain M residue 45 ILE Chi-restraints excluded: chain M residue 70 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 94 VAL Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 98 LEU Chi-restraints excluded: chain M residue 120 LEU Chi-restraints excluded: chain N residue 29 ILE Chi-restraints excluded: chain N residue 60 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain O residue 42 LEU Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 33 ILE 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 107 THR Chi-restraints excluded: chain P residue 112 VAL Chi-restraints excluded: chain P residue 113 THR Chi-restraints excluded: chain P residue 117 HIS Chi-restraints excluded: chain P residue 124 LYS Chi-restraints excluded: chain Q residue 38 THR Chi-restraints excluded: chain Q residue 40 THR Chi-restraints excluded: chain Q residue 66 ILE Chi-restraints excluded: chain Q residue 73 LEU Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain Q residue 96 THR Chi-restraints excluded: chain R residue 24 VAL Chi-restraints excluded: chain R residue 57 ASP Chi-restraints excluded: chain R residue 59 VAL Chi-restraints excluded: chain R residue 84 CYS Chi-restraints excluded: chain R residue 101 THR Chi-restraints excluded: chain S residue 40 ARG Chi-restraints excluded: chain S residue 73 LEU Chi-restraints excluded: chain T residue 25 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 74 VAL Chi-restraints excluded: chain T residue 88 ARG Chi-restraints excluded: chain U residue 29 ASN Chi-restraints excluded: chain V residue 6 THR Chi-restraints excluded: chain V residue 12 VAL Chi-restraints excluded: chain V residue 21 VAL Chi-restraints excluded: chain V residue 24 ILE Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 37 ILE Chi-restraints excluded: chain V residue 39 ARG Chi-restraints excluded: chain V residue 71 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 76 ARG Chi-restraints excluded: chain W residue 20 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 42 ASN Chi-restraints excluded: chain X residue 48 ILE Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 32 LYS Chi-restraints excluded: chain Y residue 47 GLN Chi-restraints excluded: chain Y residue 50 PHE Chi-restraints excluded: chain Z residue 12 ASP Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain a residue 35 THR Chi-restraints excluded: chain a residue 165 ASN Chi-restraints excluded: chain a residue 218 MET Chi-restraints excluded: chain 8 residue 23 HIS Chi-restraints excluded: chain 8 residue 50 ILE Chi-restraints excluded: chain 8 residue 70 TYR Chi-restraints excluded: chain 8 residue 71 ASP Chi-restraints excluded: chain 8 residue 76 HIS Chi-restraints excluded: chain 8 residue 208 ASP Chi-restraints excluded: chain 8 residue 212 LEU Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 8 residue 236 ILE Chi-restraints excluded: chain 8 residue 260 GLU Chi-restraints excluded: chain 8 residue 312 LEU Chi-restraints excluded: chain 8 residue 333 PHE Chi-restraints excluded: chain 8 residue 337 ASP Chi-restraints excluded: chain 8 residue 338 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1095 random chunks: chunk 532 optimal weight: 6.9990 chunk 690 optimal weight: 20.0000 chunk 925 optimal weight: 10.0000 chunk 266 optimal weight: 8.9990 chunk 800 optimal weight: 8.9990 chunk 128 optimal weight: 50.0000 chunk 241 optimal weight: 20.0000 chunk 870 optimal weight: 10.0000 chunk 364 optimal weight: 5.9990 chunk 893 optimal weight: 10.0000 chunk 110 optimal weight: 40.0000 overall best weight: 8.1992 ------------------------------------------------------------------------------- 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** ** c 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 97 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 115 GLN f 37 ASN ** f 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 119 ASN ** m 22 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 29 HIS ** o 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** r 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 31 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 135 GLN ** J 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 69 ASN ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 74 GLN ** P 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 95 HIS ** U 26 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.110931 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.085587 restraints weight = 512814.135| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3502 r_free = 0.3502 target = 0.087692 restraints weight = 165447.420| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 64)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.088930 restraints weight = 87237.237| |-----------------------------------------------------------------------------| r_work (final): 0.3506 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3504 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3504 r_free = 0.3504 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3504 r_free = 0.3504 target_work(ls_wunit_k1) = 0.088 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3504 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.5507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.097 166266 Z= 0.379 Angle : 0.791 14.576 248337 Z= 0.400 Chirality : 0.043 0.428 31707 Planarity : 0.006 0.117 13619 Dihedral : 23.997 179.965 82201 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 30.42 Ramachandran Plot: Outliers : 0.14 % Allowed : 12.06 % Favored : 87.80 % Rotamer: Outliers : 7.25 % Allowed : 29.05 % Favored : 63.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.69 (0.10), residues: 6301 helix: -0.94 (0.11), residues: 1919 sheet: -1.74 (0.15), residues: 1118 loop : -2.35 (0.10), residues: 3264 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.003 TRP d 60 HIS 0.015 0.002 HIS I 119 PHE 0.039 0.002 PHE p 73 TYR 0.031 0.003 TYR o 64 ARG 0.014 0.001 ARG Y 17 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 54596.38 seconds wall clock time: 949 minutes 19.56 seconds (56959.56 seconds total)